Entering Gaussian System, Link 0=g09 Input=h2_scan_uhf.com Output=h2_scan_uhf.log Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-2657.inp" -scrdir="./" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2658. 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 20-Jan-2021 ****************************************** ---------------------------------------------------------------------- #P BLYP UHF/cc-pvqz TD=(NStates=10) 6D 10F guess=mix pop=full nosym sc an ---------------------------------------------------------------------- 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=2,16=1,25=1,30=1,74=402,116=2/1,2,8,3; 4/13=-1/1; 5/5=2,38=5/2; 8/6=1,10=1,108=10/1; 9/41=10,42=1,70=2/14; 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=2,16=1,25=1,30=1,74=402,116=2/1,2,8,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=1,10=1,108=10/1; 9/41=10,42=1,49=4,70=2/14; 1/60=1/8(-6); 99/9=1/99; Leave Link 1 at Wed Jan 20 13:58:03 2021, 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 Wed Jan 20 13:58:03 2021, MaxMem= 33554432 cpu: 0.0 (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 Wed Jan 20 13:58:03 2021, 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 Wed Jan 20 13:58:03 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 13:58:03 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 13:58:04 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 13:58:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 13:58:05 2021, 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.14562717830485 JPrj=0 DoOrth=F DoCkMO=T. Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 1 Coef= 7.07106781D-01 7.07106781D-01 Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 1 Coef= -7.07106781D-01 7.07106781D-01 Initial guess = 0.0000 = 0.0000 = 0.0000 = 1.0000 S= 0.6180 Leave Link 401 at Wed Jan 20 13:58:05 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.530439414097037 DIIS: error= 8.94D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.530439414097037 IErMin= 1 ErrMin= 8.94D-02 ErrMax= 8.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-01 BMatP= 5.21D-01 IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 GapD= 0.058 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.46D-01 MaxDP=6.43D+00 OVMax= 6.79D-01 Cycle 2 Pass 0 IDiag 1: E=-0.687752169467153 Delta-E= -0.157312755370 Rises=F Damp=T DIIS: error= 6.03D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.687752169467153 IErMin= 2 ErrMin= 6.03D-02 ErrMax= 6.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-01 BMatP= 5.21D-01 IDIUse=3 WtCom= 3.97D-01 WtEn= 6.03D-01 Coeff-Com: -0.179D+01 0.279D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.711D+00 0.171D+01 Gap= 0.592 Goal= None Shift= 0.000 Gap= 0.592 Goal= None Shift= 0.000 RMSDP=1.84D-01 MaxDP=4.82D+00 DE=-1.57D-01 OVMax= 6.18D-02 Cycle 3 Pass 0 IDiag 1: E= -1.08618605654135 Delta-E= -0.398433887074 Rises=F Damp=F DIIS: error= 3.50D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.08618605654135 IErMin= 3 ErrMin= 3.50D-02 ErrMax= 3.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-02 BMatP= 2.36D-01 IDIUse=3 WtCom= 6.50D-01 WtEn= 3.50D-01 Coeff-Com: -0.644D+00 0.105D+01 0.596D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.419D+00 0.682D+00 0.737D+00 Gap= 0.479 Goal= None Shift= 0.000 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=2.18D-03 MaxDP=8.07D-02 DE=-3.98D-01 OVMax= 8.55D-02 Cycle 4 Pass 0 IDiag 1: E= -1.09837629512390 Delta-E= -0.012190238583 Rises=F Damp=F DIIS: error= 6.12D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.09837629512390 IErMin= 4 ErrMin= 6.12D-03 ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 3.47D-02 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02 Coeff-Com: 0.151D+00-0.244D+00 0.192D+00 0.902D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.141D+00-0.230D+00 0.180D+00 0.908D+00 Gap= 0.499 Goal= None Shift= 0.000 Gap= 0.499 Goal= None Shift= 0.000 RMSDP=2.11D-03 MaxDP=7.92D-02 DE=-1.22D-02 OVMax= 1.51D-02 Cycle 5 Pass 0 IDiag 1: E= -1.09889447946277 Delta-E= -0.000518184339 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.09889447946277 IErMin= 5 ErrMin= 1.97D-03 ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 Coeff-Com: 0.635D-01-0.967D-01 0.662D-01-0.107D+00 0.107D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.623D-01-0.947D-01 0.649D-01-0.105D+00 0.107D+01 Gap= 0.502 Goal= None Shift= 0.000 Gap= 0.502 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=7.13D-03 DE=-5.18D-04 OVMax= 4.28D-03 Cycle 6 Pass 0 IDiag 1: E= -1.09894917724593 Delta-E= -0.000054697783 Rises=F Damp=F DIIS: error= 4.88D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.09894917724593 IErMin= 6 ErrMin= 4.88D-04 ErrMax= 4.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 1.56D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03 Coeff-Com: -0.276D-03 0.702D-03 0.293D-03 0.435D-01-0.494D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.275D-03 0.699D-03 0.292D-03 0.433D-01-0.492D+00 0.145D+01 Gap= 0.503 Goal= None Shift= 0.000 Gap= 0.503 Goal= None Shift= 0.000 RMSDP=2.03D-04 MaxDP=6.80D-03 DE=-5.47D-05 OVMax= 1.42D-03 Cycle 7 Pass 0 IDiag 1: E= -1.09895324552212 Delta-E= -0.000004068276 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1.09895324552212 IErMin= 7 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-09 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-04 0.347D-04-0.255D-03-0.195D-02 0.300D-01-0.822D-01 Coeff-Com: 0.105D+01 Coeff: -0.238D-04 0.347D-04-0.255D-03-0.195D-02 0.300D-01-0.822D-01 Coeff: 0.105D+01 Gap= 0.503 Goal= None Shift= 0.000 Gap= 0.503 Goal= None Shift= 0.000 RMSDP=5.74D-07 MaxDP=1.48D-05 DE=-4.07D-06 OVMax= 3.41D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -1.09894531707013 Delta-E= 0.000007928452 Rises=F Damp=F DIIS: error= 3.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.09894531707013 IErMin= 1 ErrMin= 3.53D-05 ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-08 BMatP= 4.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.503 Goal= None Shift= 0.000 Gap= 0.503 Goal= None Shift= 0.000 RMSDP=5.74D-07 MaxDP=1.48D-05 DE= 7.93D-06 OVMax= 1.65D-05 Cycle 9 Pass 1 IDiag 1: E= -1.09894531961520 Delta-E= -0.000000002545 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.09894531961520 IErMin= 2 ErrMin= 1.79D-06 ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 4.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.102D+01 Coeff: -0.160D-01 0.102D+01 Gap= 0.503 Goal= None Shift= 0.000 Gap= 0.503 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=1.76D-06 DE=-2.55D-09 OVMax= 4.89D-06 Cycle 10 Pass 1 IDiag 1: E= -1.09894531963692 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 7.31D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.09894531963692 IErMin= 3 ErrMin= 7.31D-07 ErrMax= 7.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-02 0.277D+00 0.731D+00 Coeff: -0.714D-02 0.277D+00 0.731D+00 Gap= 0.503 Goal= None Shift= 0.000 Gap= 0.503 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=2.54D-07 DE=-2.17D-11 OVMax= 1.53D-06 Cycle 11 Pass 1 IDiag 1: E= -1.09894531964160 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.09894531964160 IErMin= 4 ErrMin= 1.95D-08 ErrMax= 1.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-14 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.120D-01-0.332D-02 0.102D+01 Coeff: 0.251D-03-0.120D-01-0.332D-02 0.102D+01 Gap= 0.503 Goal= None Shift= 0.000 Gap= 0.503 Goal= None Shift= 0.000 RMSDP=5.03D-10 MaxDP=6.15D-09 DE=-4.68D-12 OVMax= 3.94D-08 SCF Done: E(UB-LYP) = -1.09894531964 A.U. after 11 cycles NFock= 11 Conv=0.50D-09 -V/T= 1.7514 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.462617594613D+00 PE=-4.337892103365D+00 EE= 7.179747719300D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 13:58:07 2021, MaxMem= 33554432 cpu: 1.2 (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 0.12760010D+03 **** Warning!!: The largest beta MO coefficient is 0.12760010D+03 Leave Link 801 at Wed Jan 20 13:58:07 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5723002. 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 2 was old state 4 New state 3 was old state 2 New state 4 was old state 3 New state 6 was old state 7 New state 7 was old state 9 New state 8 was old state 6 New state 9 was old state 8 Excitation Energies [eV] at current iteration: Root 1 : 12.969853038758610 Root 2 : 14.120453686006010 Root 3 : 14.150263960531530 Root 4 : 15.959703609920030 Root 5 : 18.800354910802270 Root 6 : 18.800354910803860 Root 7 : 21.377323385996420 Root 8 : 21.507046764307290 Root 9 : 21.507046764309170 Root 10 : 24.474364801753830 Root 11 : 27.920602154858480 Root 12 : 28.195170108093510 Root 13 : 28.195170108095290 Root 14 : 28.811509613279090 Root 15 : 28.811509613279920 Root 16 : 29.053321929374960 Root 17 : 32.624390497132950 Root 18 : 35.835632963938900 Root 19 : 36.373188169929600 Root 20 : 37.075917999680340 Root 21 : 45.042542776983840 Root 22 : 48.574336936674850 Root 23 : 49.284466690699450 Root 24 : 49.284466690706860 Root 25 : 53.021989844549950 Root 26 : 53.021989844555690 Root 27 : 55.815218288570970 Root 28 : 55.815218925758880 Root 29 : 57.714298721753110 Root 30 : 57.714299168205980 Root 31 : 61.803412649115690 Root 32 : 63.687887491278100 Root 33 : 63.687887491285960 Root 34 : 64.227306308883130 Root 35 : 65.261943003243270 Root 36 : 65.261943003247030 Root 37 : 71.969920617969490 Root 38 : 71.969922731185530 Root 39 : 73.043848861148080 Root 40 : 73.043851805040700 Iteration 2 Dimension 80 NMult 40 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. DSYEVD-2 returned Info= 161 IAlg= 4 N= 80 NDim= 80 NE2= 379796 trying DSYEV. Root 1 not converged, maximum delta is 0.002222853940780 Root 2 not converged, maximum delta is 0.003984807133367 Root 3 not converged, maximum delta is 0.003202259933156 Root 4 not converged, maximum delta is 0.006492740718629 Root 5 not converged, maximum delta is 0.013136155204413 Root 6 not converged, maximum delta is 0.013136155204413 Root 7 not converged, maximum delta is 0.006456948752754 Root 8 not converged, maximum delta is 0.009739237672966 Root 9 not converged, maximum delta is 0.009739237672965 Root 10 not converged, maximum delta is 0.009382717115918 Excitation Energies [eV] at current iteration: Root 1 : 12.966401690751450 Change is -0.003451348007161 Root 2 : 14.112065440923950 Change is -0.008388245082059 Root 3 : 14.143656068962860 Change is -0.006607891568670 Root 4 : 15.934628899998530 Change is -0.025074709921508 Root 5 : 18.796402365893170 Change is -0.003952544909099 Root 6 : 18.796402365894720 Change is -0.003952544909132 Root 7 : 21.361283453229230 Change is -0.016039932767197 Root 8 : 21.490306384591140 Change is -0.016740379716155 Root 9 : 21.490306384593020 Change is -0.016740379716145 Root 10 : 24.440498738539660 Change is -0.033866063214169 Root 11 : 27.915022115230880 Change is -0.005580039627605 Root 12 : 28.191253525767940 Change is -0.003916582325579 Root 13 : 28.191253525769680 Change is -0.003916582325603 Root 14 : 28.810524723698180 Change is -0.000984889580913 Root 15 : 28.810524723698890 Change is -0.000984889581034 Root 16 : 29.042797418892700 Change is -0.010524510482262 Root 17 : 32.575360881892430 Change is -0.049029615240516 Root 18 : 35.773372120549540 Change is -0.062260843389356 Root 19 : 36.344954178192550 Change is -0.028233991737047 Root 20 : 37.065605517782340 Change is -0.010312481897999 Root 21 : 44.950210508067510 Change is -0.092332268916332 Root 22 : 48.528747253362890 Change is -0.045589683311948 Root 23 : 49.219342977545250 Change is -0.065123713154211 Root 24 : 49.219342977552500 Change is -0.065123713154362 Root 25 : 53.005305082409640 Change is -0.016684762140304 Root 26 : 53.005305082415330 Change is -0.016684762140352 Root 27 : 55.800459754283120 Change is -0.014758534287848 Root 28 : 55.800460534684210 Change is -0.014758391074666 Root 29 : 57.713914920320440 Change is -0.000383801432665 Root 30 : 57.713915367085900 Change is -0.000383801120093 Root 31 : 61.739762056830020 Change is -0.063650592285669 Root 32 : 63.639748185065390 Change is -0.048139306212710 Root 33 : 63.639748185073300 Change is -0.048139306212649 Root 34 : 64.139067874496650 Change is -0.088238434386485 Root 35 : 65.253698941328980 Change is -0.008244061914291 Root 36 : 65.253698941332800 Change is -0.008244061914231 Root 37 : 71.958190269667580 Change is -0.011730348301908 Root 38 : 71.958192362053150 Change is -0.011730369132371 Root 39 : 73.038604882864360 Change is -0.005243978283714 Root 40 : 73.038607783808840 Change is -0.005244021231857 Iteration 3 Dimension 90 NMult 80 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 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 0.142889614854479 Root 6 not converged, maximum delta is 0.142889614854488 Root 7 has converged. Root 8 not converged, maximum delta is 0.416287228348122 Root 9 not converged, maximum delta is 0.416287228348090 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 12.966378428223470 Change is -0.000023262527981 Root 2 : 14.111639273156300 Change is -0.000426167767648 Root 3 : 14.143613567959210 Change is -0.000042501003645 Root 4 : 15.933229585621560 Change is -0.001399314376967 Root 5 : 18.796342097852600 Change is -0.000060268040570 Root 6 : 18.796342097854060 Change is -0.000060268040661 Root 7 : 21.361182042889610 Change is -0.000101410339614 Root 8 : 21.489807403797160 Change is -0.000498980793973 Root 9 : 21.489807403797810 Change is -0.000498980795215 Root 10 : 24.440316785493630 Change is -0.000181953046029 Iteration 4 Dimension 94 NMult 90 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 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 0.354430524870968 Root 6 not converged, maximum delta is 0.354430524870991 Root 7 has converged. New state 8 was old state 9 Root 8 has converged. New state 9 was old state 8 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 12.966378428223080 Change is -0.000000000000393 Root 2 : 14.111639273155970 Change is -0.000000000000338 Root 3 : 14.143613567959030 Change is -0.000000000000181 Root 4 : 15.933229585621010 Change is -0.000000000000553 Root 5 : 18.796331224967190 Change is -0.000010872885412 Root 6 : 18.796331224968390 Change is -0.000010872885672 Root 7 : 21.361182042889590 Change is -0.000000000000024 Root 8 : 21.489805490302270 Change is -0.000001913495542 Root 9 : 21.489805490302460 Change is -0.000001913494702 Root 10 : 24.440316785492020 Change is -0.000000000001607 Iteration 5 Dimension 96 NMult 94 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. New state 8 was old state 9 Root 8 not converged, maximum delta is 0.180891435312682 New state 9 was old state 8 Root 9 not converged, maximum delta is 0.180891435312706 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 12.966378428223330 Change is 0.000000000000254 Root 2 : 14.111639273154680 Change is -0.000000000001290 Root 3 : 14.143613567959050 Change is 0.000000000000018 Root 4 : 15.933229585621550 Change is 0.000000000000544 Root 5 : 18.796330680713990 Change is -0.000000544253199 Root 6 : 18.796330680718160 Change is -0.000000544250235 Root 7 : 21.361182042889690 Change is 0.000000000000100 Root 8 : 21.489805490302110 Change is -0.000000000000353 Root 9 : 21.489805490303570 Change is 0.000000000001299 Root 10 : 24.440316785492230 Change is 0.000000000000205 Iteration 6 Dimension 98 NMult 96 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 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 0.444125994128125 Root 6 not converged, maximum delta is 0.444125994128149 Root 7 has converged. Root 8 not converged, maximum delta is 0.002910328643877 Root 9 not converged, maximum delta is 0.002910328643887 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 12.966378428223120 Change is -0.000000000000205 Root 2 : 14.111639273156110 Change is 0.000000000001435 Root 3 : 14.143613567959040 Change is -0.000000000000009 Root 4 : 15.933229585621210 Change is -0.000000000000335 Root 5 : 18.796330680714020 Change is 0.000000000000033 Root 6 : 18.796330680715300 Change is -0.000000000002858 Root 7 : 21.361182042889550 Change is -0.000000000000139 Root 8 : 21.489805440026300 Change is -0.000000050275803 Root 9 : 21.489805440029490 Change is -0.000000050274078 Root 10 : 24.440316785492160 Change is -0.000000000000069 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.001 Y2= 0.001 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.8909 0.7936 0.2750 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.8329 0.6241 0.0000 1.0833 0.5704 9 -0.6241 0.8329 0.0000 1.0833 0.5704 10 0.0000 0.0000 0.6984 0.4877 0.2920 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.4619 0.2133 0.2736 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.6061 -0.4541 0.0000 0.5735 0.4842 9 0.4541 -0.6061 0.0000 0.5735 0.4842 10 0.0000 0.0000 -0.6278 0.3942 0.2926 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.2145 -0.2863 0.0000 9 0.2863 0.2145 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 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.4364 0.0000 0.0000 0.0000 4 -0.6375 -0.6375 -0.5754 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 -0.2863 -0.2145 9 0.0000 0.0000 0.0000 0.0000 0.2145 -0.2863 10 0.0000 0.0000 -0.5932 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 0.0000 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 -126.3698 126.3698 0.0000 0.0000 9 126.3698 -126.3698 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.4115 0.4115 0.2743 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.5048 -0.2834 0.0000 0.7882 0.5255 9 -0.2834 -0.5048 0.0000 0.7882 0.5255 10 0.0000 0.0000 -0.4385 0.4385 0.2923 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 12.9664 eV 95.62 nm f=0.0000 =2.000 1A -> 2A -0.70297 1B -> 2B 0.70297 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.622439659558 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 14.1116 eV 87.86 nm f=0.0000 =2.000 1A -> 3A 0.70649 1B -> 3B -0.70649 Excited state symmetry could not be determined. Excited State 3: 1.000-?Sym 14.1436 eV 87.66 nm f=0.2750 =0.000 1A -> 2A 0.70318 1B -> 2B 0.70318 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 15.9332 eV 77.81 nm f=0.0000 =0.000 1A -> 3A 0.70478 1B -> 3B 0.70478 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 18.7963 eV 65.96 nm f=0.0000 =2.000 1A -> 4A -0.60116 1A -> 5A 0.37226 1B -> 4B 0.60119 1B -> 5B -0.37220 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 18.7963 eV 65.96 nm f=0.0000 =2.000 1A -> 4A -0.37226 1A -> 5A -0.60116 1B -> 4B 0.37220 1B -> 5B 0.60119 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 21.3612 eV 58.04 nm f=0.0000 =2.000 1A -> 6A -0.70176 1B -> 6B 0.70176 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 21.4898 eV 57.69 nm f=0.5704 =0.000 1A -> 4A 0.70480 1B -> 4B 0.70481 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 21.4898 eV 57.69 nm f=0.5704 =0.000 1A -> 5A 0.70480 1B -> 5B 0.70481 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 24.4403 eV 50.73 nm f=0.2920 =0.000 1A -> 6A 0.70146 1B -> 6B 0.70146 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 13:58:20 2021, MaxMem= 33554432 cpu: 11.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -0.43482 Alpha virt. eigenvalues -- 0.06783 0.10374 0.30855 0.30855 0.40492 Alpha virt. eigenvalues -- 0.62908 0.63707 0.63707 0.81327 0.93520 Alpha virt. eigenvalues -- 1.29201 1.46173 1.46173 1.72395 1.72395 Alpha virt. eigenvalues -- 1.91233 1.98457 1.98457 2.31342 2.31342 Alpha virt. eigenvalues -- 2.36393 2.36393 2.53313 2.55830 2.97523 Alpha virt. eigenvalues -- 3.50279 3.57957 3.57957 3.84773 3.84773 Alpha virt. eigenvalues -- 4.78114 5.30709 5.38771 5.38771 5.45473 Alpha virt. eigenvalues -- 5.45473 6.48222 6.48222 6.51888 6.51888 Alpha virt. eigenvalues -- 6.57605 6.75182 6.75182 6.81445 6.81445 Alpha virt. eigenvalues -- 6.86915 7.10824 7.10824 7.44526 7.44527 Alpha virt. eigenvalues -- 8.38615 8.54928 8.67874 8.67874 9.21949 Alpha virt. eigenvalues -- 9.70456 9.70456 10.28701 10.28701 10.83741 Alpha virt. eigenvalues -- 10.90202 10.90204 13.06956 13.30565 14.68878 Alpha virt. eigenvalues -- 14.68878 17.85949 26.84810 33.63762 Beta occ. eigenvalues -- -0.43482 Beta virt. eigenvalues -- 0.06783 0.10374 0.30855 0.30855 0.40492 Beta virt. eigenvalues -- 0.62908 0.63707 0.63707 0.81327 0.93520 Beta virt. eigenvalues -- 1.29201 1.46173 1.46173 1.72395 1.72395 Beta virt. eigenvalues -- 1.91233 1.98457 1.98457 2.31342 2.31342 Beta virt. eigenvalues -- 2.36393 2.36393 2.53313 2.55830 2.97523 Beta virt. eigenvalues -- 3.50279 3.57957 3.57957 3.84773 3.84773 Beta virt. eigenvalues -- 4.78114 5.30709 5.38771 5.38771 5.45473 Beta virt. eigenvalues -- 5.45473 6.48222 6.48222 6.51888 6.51888 Beta virt. eigenvalues -- 6.57605 6.75182 6.75182 6.81445 6.81445 Beta virt. eigenvalues -- 6.86915 7.10824 7.10824 7.44526 7.44527 Beta virt. eigenvalues -- 8.38615 8.54928 8.67874 8.67874 9.21949 Beta virt. eigenvalues -- 9.70456 9.70456 10.28701 10.28701 10.83741 Beta virt. eigenvalues -- 10.90202 10.90204 13.06956 13.30565 14.68878 Beta virt. eigenvalues -- 14.68878 17.85949 26.84810 33.63762 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O V V V V Eigenvalues -- -0.43482 0.06783 0.10374 0.30855 0.30855 1 1 H 1S 0.09604 0.02555 0.01986 0.00000 0.00000 2 2S 0.20748 -0.16625 0.06739 0.00000 0.00000 3 3S 0.22326 -2.80922 1.17261 0.00000 0.00000 4 4S 0.07962 3.92413 -1.00028 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 -0.29465 0.25845 6 5PY 0.00000 0.00000 0.00000 -0.25845 -0.29465 7 5PZ 0.01440 -0.04233 -0.02953 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 1.04787 -0.91913 9 6PY 0.00000 0.00000 0.00000 0.91913 1.04787 10 6PZ -0.01842 -0.07181 0.07719 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 -0.57240 0.50207 12 7PY 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00000 0.00000 0.00001 56 9YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 9ZZ -0.00003 0.00000 0.00000 0.00000 -0.00001 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 9YY 0.00001 57 9ZZ -0.00001 0.00009 58 9XY 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 10XXX 0.00000 62 10YYY 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00014 64 10XYY 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00003 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00003 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 10XXZ 0.00003 67 10XZZ 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 69 10YYZ 0.00001 0.00000 0.00000 0.00003 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 H 1S 0.10409 0.05205 0.05205 0.00000 2 2S 0.35965 0.17983 0.17983 0.00000 3 3S 0.41241 0.20621 0.20621 0.00000 4 4S 0.11709 0.05854 0.05854 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00472 0.00236 0.00236 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00928 -0.00464 -0.00464 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00229 0.00115 0.00115 0.00000 14 8XX 0.00086 0.00043 0.00043 0.00000 15 8YY 0.00086 0.00043 0.00043 0.00000 16 8ZZ 0.00484 0.00242 0.00242 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00268 0.00134 0.00134 0.00000 21 9YY 0.00268 0.00134 0.00134 0.00000 22 9ZZ -0.00924 -0.00462 -0.00462 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00411 0.00206 0.00206 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00112 0.00056 0.00056 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00112 0.00056 0.00056 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.10409 0.05205 0.05205 0.00000 37 2S 0.35965 0.17983 0.17983 0.00000 38 3S 0.41241 0.20621 0.20621 0.00000 39 4S 0.11709 0.05854 0.05854 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00472 0.00236 0.00236 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 45 6PZ -0.00928 -0.00464 -0.00464 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00229 0.00115 0.00115 0.00000 49 8XX 0.00086 0.00043 0.00043 0.00000 50 8YY 0.00086 0.00043 0.00043 0.00000 51 8ZZ 0.00484 0.00242 0.00242 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00268 0.00134 0.00134 0.00000 56 9YY 0.00268 0.00134 0.00134 0.00000 57 9ZZ -0.00924 -0.00462 -0.00462 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00411 0.00206 0.00206 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00112 0.00056 0.00056 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00112 0.00056 0.00056 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 H 0.553844 0.446156 2 H 0.446156 0.553844 Atomic-Atomic Spin Densities. 1 2 1 H 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 H 0.000000 0.000000 2 H 0.000000 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 Electronic spatial extent (au): = 4.6042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7595 YY= -1.7595 ZZ= -1.4730 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0955 YY= -0.0955 ZZ= 0.1910 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1047 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4399 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4399 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.5970 YYYY= -1.5970 ZZZZ= -2.4534 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.5323 XXZZ= -0.6979 YYZZ= -0.6979 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.058354417180D+00 E-N=-4.337892134951D+00 KE= 1.462617594613D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.434823 0.731309 2 V 0.067830 0.240187 3 V 0.103740 0.353537 4 V 0.308552 0.584415 5 V 0.308552 0.584415 6 V 0.404924 0.762267 7 V 0.629085 0.879066 8 V 0.637073 0.824299 9 V 0.637073 0.824299 10 V 0.813269 1.287597 11 V 0.935198 1.136142 12 V 1.292011 1.893047 13 V 1.461725 1.946095 14 V 1.461725 1.946095 15 V 1.723949 2.112153 16 V 1.723949 2.112153 17 V 1.912333 2.376560 18 V 1.984566 2.332363 19 V 1.984566 2.332363 20 V 2.313424 2.618980 21 V 2.313424 2.618980 22 V 2.363934 2.703713 23 V 2.363934 2.703713 24 V 2.533128 3.307679 25 V 2.558296 2.845098 26 V 2.975228 3.951969 27 V 3.502788 3.940137 28 V 3.579568 3.997106 29 V 3.579568 3.997106 30 V 3.847725 4.552570 31 V 3.847725 4.552570 32 V 4.781136 5.496125 33 V 5.307089 5.870779 34 V 5.387708 5.982495 35 V 5.387708 5.982495 36 V 5.454732 6.061433 37 V 5.454732 6.061433 38 V 6.482219 7.220262 39 V 6.482219 7.220263 40 V 6.518879 7.075033 41 V 6.518880 7.075032 42 V 6.576050 7.880950 43 V 6.751818 7.292898 44 V 6.751818 7.292898 45 V 6.814448 7.448648 46 V 6.814448 7.448648 47 V 6.869149 7.908801 48 V 7.108239 7.653846 49 V 7.108239 7.653846 50 V 7.445257 8.297044 51 V 7.445269 8.297044 52 V 8.386147 9.894064 53 V 8.549279 9.336558 54 V 8.678744 9.869076 55 V 8.678744 9.869076 56 V 9.219485 10.217107 57 V 9.704562 10.663698 58 V 9.704562 10.663698 59 V 10.287006 11.317299 60 V 10.287006 11.317299 61 V 10.837406 11.863948 62 V 10.902020 11.844305 63 V 10.902045 11.844306 64 V 13.069560 14.914131 65 V 13.305649 14.940728 66 V 14.688777 15.938818 67 V 14.688777 15.938818 68 V 17.859485 19.295312 69 V 26.848101 31.073327 70 V 33.637624 38.931122 Orbital energies and kinetic energies (beta): 1 2 1 O -0.434823 0.731309 2 V 0.067830 0.240187 3 V 0.103740 0.353537 4 V 0.308552 0.584415 5 V 0.308552 0.584415 6 V 0.404924 0.762267 7 V 0.629085 0.879066 8 V 0.637073 0.824299 9 V 0.637073 0.824299 10 V 0.813269 1.287597 11 V 0.935198 1.136142 12 V 1.292011 1.893047 13 V 1.461725 1.946095 14 V 1.461725 1.946095 15 V 1.723949 2.112153 16 V 1.723949 2.112153 17 V 1.912333 2.376560 18 V 1.984566 2.332363 19 V 1.984566 2.332363 20 V 2.313424 2.618980 21 V 2.313424 2.618980 22 V 2.363934 2.703713 23 V 2.363934 2.703713 24 V 2.533128 3.307679 25 V 2.558296 2.845098 26 V 2.975228 3.951969 27 V 3.502788 3.940137 28 V 3.579568 3.997106 29 V 3.579568 3.997106 30 V 3.847725 4.552570 31 V 3.847725 4.552570 32 V 4.781136 5.496125 33 V 5.307089 5.870779 34 V 5.387708 5.982495 35 V 5.387708 5.982495 36 V 5.454732 6.061433 37 V 5.454732 6.061433 38 V 6.482219 7.220262 39 V 6.482219 7.220263 40 V 6.518879 7.075033 41 V 6.518880 7.075032 42 V 6.576050 7.880950 43 V 6.751818 7.292898 44 V 6.751818 7.292898 45 V 6.814448 7.448648 46 V 6.814448 7.448648 47 V 6.869149 7.908801 48 V 7.108239 7.653846 49 V 7.108239 7.653846 50 V 7.445257 8.297044 51 V 7.445269 8.297044 52 V 8.386147 9.894064 53 V 8.549279 9.336558 54 V 8.678744 9.869076 55 V 8.678744 9.869076 56 V 9.219485 10.217107 57 V 9.704562 10.663698 58 V 9.704562 10.663698 59 V 10.287006 11.317299 60 V 10.287006 11.317299 61 V 10.837406 11.863948 62 V 10.902020 11.844305 63 V 10.902045 11.844306 64 V 13.069560 14.914131 65 V 13.305649 14.940728 66 V 14.688777 15.938818 67 V 14.688777 15.938818 68 V 17.859485 19.295312 69 V 26.848101 31.073327 70 V 33.637624 38.931122 Total kinetic energy from orbitals= 1.462617594613D+00 Leave Link 601 at Wed Jan 20 13:58:20 2021, 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 Wed Jan 20 13:58:20 2021, 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 Wed Jan 20 13:58:20 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 13:58:21 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 13:58:21 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 13:58:21 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 13:58:21 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.16975620431149 Leave Link 401 at Wed Jan 20 13:58:21 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.13022816566672 DIIS: error= 1.04D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.13022816566672 IErMin= 1 ErrMin= 1.04D-02 ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-03 BMatP= 4.77D-03 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.63D-04 MaxDP=7.29D-03 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -1.11799654306584 Delta-E= 0.012231622601 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.72D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1.13022816566672 IErMin= 1 ErrMin= 1.04D-02 ErrMax= 3.72D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.90D-02 BMatP= 4.77D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D+01-0.238D+00 Coeff: 0.124D+01-0.238D+00 Gap= 0.482 Goal= None Shift= 0.000 Gap= 0.482 Goal= None Shift= 0.000 RMSDP=2.44D-03 MaxDP=6.22D-02 DE= 1.22D-02 OVMax= 7.83D-02 Cycle 3 Pass 0 IDiag 1: E= -1.13088492817203 Delta-E= -0.012888385106 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.13088492817203 IErMin= 3 ErrMin= 2.26D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.11D-06 BMatP= 4.77D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-01 0.995D-02 0.103D+01 Coeff: -0.388D-01 0.995D-02 0.103D+01 Gap= 0.484 Goal= None Shift= 0.000 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=8.61D-06 MaxDP=1.13D-04 DE=-1.29D-02 OVMax= 2.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.13088256213550 Delta-E= 0.000002366037 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.13088256213550 IErMin= 1 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.77D-09 BMatP= 5.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.484 Goal= None Shift= 0.000 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=8.61D-06 MaxDP=1.13D-04 DE= 2.37D-06 OVMax= 2.23D-05 Cycle 5 Pass 1 IDiag 1: E= -1.13088256301882 Delta-E= -0.000000000883 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.13088256301882 IErMin= 2 ErrMin= 2.71D-06 ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.20D-10 BMatP= 5.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.692D-01 0.931D+00 Coeff: 0.692D-01 0.931D+00 Gap= 0.484 Goal= None Shift= 0.000 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=9.70D-08 MaxDP=1.76D-06 DE=-8.83D-10 OVMax= 7.80D-06 Cycle 6 Pass 1 IDiag 1: E= -1.13088256308452 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 8.72D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.13088256308452 IErMin= 3 ErrMin= 8.72D-07 ErrMax= 8.72D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-11 BMatP= 2.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-02 0.223D+00 0.786D+00 Coeff: -0.896D-02 0.223D+00 0.786D+00 Gap= 0.484 Goal= None Shift= 0.000 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=2.18D-07 DE=-6.57D-11 OVMax= 1.87D-06 Cycle 7 Pass 1 IDiag 1: E= -1.13088256309158 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.37D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.13088256309158 IErMin= 4 ErrMin= 3.37D-09 ErrMax= 3.37D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.59D-16 BMatP= 2.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-03-0.832D-02-0.268D-01 0.103D+01 Coeff: 0.217D-03-0.832D-02-0.268D-01 0.103D+01 Gap= 0.484 Goal= None Shift= 0.000 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=2.20D-10 MaxDP=2.98D-09 DE=-7.06D-12 OVMax= 4.01D-09 SCF Done: E(UB-LYP) = -1.13088256309 A.U. after 7 cycles NFock= 7 Conv=0.22D-09 -V/T= 1.8189 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.380965392921D+00 PE=-4.169077156087D+00 EE= 6.950888208192D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 13:58:23 2021, MaxMem= 33554432 cpu: 1.0 (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 0.11523862D+03 **** Warning!!: The largest beta MO coefficient is 0.11523862D+03 Leave Link 801 at Wed Jan 20 13:58:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 2 was old state 3 New state 3 was old state 2 Excitation Energies [eV] at current iteration: Root 1 : 12.356651071191350 Root 2 : 13.747637923303580 Root 3 : 13.834491258748950 Root 4 : 15.696701985971770 Root 5 : 18.326515381722060 Root 6 : 18.326515381737830 Root 7 : 20.725500202262650 Root 8 : 21.057351443020010 Root 9 : 21.057351443034340 Root 10 : 24.368812687728270 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.002681591258707 Root 2 not converged, maximum delta is 0.006781077008662 Root 3 not converged, maximum delta is 0.001869604193251 Root 4 not converged, maximum delta is 0.002700092615483 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.009401936816567 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.036959263458529 Excitation Energies [eV] at current iteration: Root 1 : 12.352373162474830 Change is -0.004277908716522 Root 2 : 13.731149548616210 Change is -0.016488374687369 Root 3 : 13.819120956262710 Change is -0.015370302486241 Root 4 : 15.660150152256710 Change is -0.036551833715061 Root 5 : 18.326248855929250 Change is -0.000266525792815 Root 6 : 18.326248855945070 Change is -0.000266525792754 Root 7 : 20.670329989878160 Change is -0.055170212384495 Root 8 : 21.056678383817810 Change is -0.000673059202203 Root 9 : 21.056678383832440 Change is -0.000673059201901 Root 10 : 24.112496887977520 Change is -0.256315799750746 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 not converged, maximum delta is 0.003216123737499 Root 2 not converged, maximum delta is 0.005090948169018 Root 3 not converged, maximum delta is 0.001017927638264 Root 4 not converged, maximum delta is 0.002214303591342 Root 5 not converged, maximum delta is 0.361022281803970 Root 6 not converged, maximum delta is 0.361022281803958 Root 7 not converged, maximum delta is 0.008624485359511 Root 8 not converged, maximum delta is 0.500591993575396 Root 9 not converged, maximum delta is 0.500591993575413 Root 10 not converged, maximum delta is 0.031655279197575 Excitation Energies [eV] at current iteration: Root 1 : 12.348783462598670 Change is -0.003589699876164 Root 2 : 13.721875912367410 Change is -0.009273636248807 Root 3 : 13.814855419035200 Change is -0.004265537227506 Root 4 : 15.649961445119210 Change is -0.010188707137505 Root 5 : 18.326248855933110 Change is 0.000000000003861 Root 6 : 18.326248855941210 Change is -0.000000000003864 Root 7 : 20.641120189270560 Change is -0.029209800607597 Root 8 : 21.056678383824630 Change is 0.000000000006819 Root 9 : 21.056678383825120 Change is -0.000000000007314 Root 10 : 23.947457203841110 Change is -0.165039684136411 Iteration 4 Dimension 36 NMult 26 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.001146809690929 Root 2 not converged, maximum delta is 0.001084692970529 Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.131846077341475 Root 6 not converged, maximum delta is 0.131846077341478 Root 7 not converged, maximum delta is 0.003069459907149 Root 8 not converged, maximum delta is 0.198788892115525 Root 9 not converged, maximum delta is 0.198788892115516 Root 10 not converged, maximum delta is 0.007464955452764 Excitation Energies [eV] at current iteration: Root 1 : 12.347826579202000 Change is -0.000956883396663 Root 2 : 13.720494173890180 Change is -0.001381738477223 Root 3 : 13.812878624092120 Change is -0.001976794943088 Root 4 : 15.648265846752780 Change is -0.001695598366427 Root 5 : 18.326203001722800 Change is -0.000045854210313 Root 6 : 18.326203001735220 Change is -0.000045854205989 Root 7 : 20.633776900243910 Change is -0.007343289026655 Root 8 : 21.056566154164490 Change is -0.000112229660144 Root 9 : 21.056566154173700 Change is -0.000112229651422 Root 10 : 23.920886774304130 Change is -0.026570429536983 Iteration 5 Dimension 44 NMult 36 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 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 0.085193853797357 Root 6 not converged, maximum delta is 0.085193853797365 Root 7 not converged, maximum delta is 0.002376640993067 Root 8 not converged, maximum delta is 0.344327318723702 Root 9 not converged, maximum delta is 0.344327318723708 Root 10 not converged, maximum delta is 0.003158601500223 Excitation Energies [eV] at current iteration: Root 1 : 12.347638967615070 Change is -0.000187611586938 Root 2 : 13.720349180989670 Change is -0.000144992900512 Root 3 : 13.812878624092140 Change is 0.000000000000027 Root 4 : 15.648265846752550 Change is -0.000000000000227 Root 5 : 18.326198230162250 Change is -0.000004771560551 Root 6 : 18.326198230172130 Change is -0.000004771563085 Root 7 : 20.632194601287210 Change is -0.001582298956700 Root 8 : 21.056557335789980 Change is -0.000008818374505 Root 9 : 21.056557335804280 Change is -0.000008818369421 Root 10 : 23.917384629105600 Change is -0.003502145198528 Iteration 6 Dimension 50 NMult 44 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 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 0.082788289026721 Root 6 not converged, maximum delta is 0.082788289026711 Root 7 not converged, maximum delta is 0.002128045223225 Root 8 not converged, maximum delta is 0.191466165616597 Root 9 not converged, maximum delta is 0.191466165616607 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 12.347622535678230 Change is -0.000016431936835 Root 2 : 13.720347631469510 Change is -0.000001549520156 Root 3 : 13.812878624092130 Change is -0.000000000000012 Root 4 : 15.648265846752360 Change is -0.000000000000199 Root 5 : 18.326197108558930 Change is -0.000001121603316 Root 6 : 18.326197108565540 Change is -0.000001121606591 Root 7 : 20.631818281901590 Change is -0.000376319385613 Root 8 : 21.056556163478880 Change is -0.000001172311105 Root 9 : 21.056556163492040 Change is -0.000001172312238 Root 10 : 23.917231291574580 Change is -0.000153337531020 Iteration 7 Dimension 55 NMult 50 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 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 0.108342500562208 Root 6 not converged, maximum delta is 0.108342500562203 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 12.347621755092100 Change is -0.000000780586128 Root 2 : 13.720347631472560 Change is 0.000000000003045 Root 3 : 13.812878624092130 Change is 0.000000000000000 Root 4 : 15.648265846752430 Change is 0.000000000000079 Root 5 : 18.326197060656710 Change is -0.000000047902218 Root 6 : 18.326197060667410 Change is -0.000000047898127 Root 7 : 20.631740505264910 Change is -0.000077776636680 Root 8 : 21.056556069483790 Change is -0.000000093995086 Root 9 : 21.056556069496460 Change is -0.000000093995581 Root 10 : 23.917231291570990 Change is -0.000000000003592 Iteration 8 Dimension 57 NMult 55 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.144990819624515 Root 9 not converged, maximum delta is 0.144990819624505 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 12.347621755092110 Change is 0.000000000000008 Root 2 : 13.720347631472560 Change is 0.000000000000000 Root 3 : 13.812878624092380 Change is 0.000000000000248 Root 4 : 15.648265846752430 Change is -0.000000000000003 Root 5 : 18.326197053228740 Change is -0.000000007427979 Root 6 : 18.326197053238960 Change is -0.000000007428459 Root 7 : 20.631740505264960 Change is 0.000000000000045 Root 8 : 21.056556069482400 Change is -0.000000000001390 Root 9 : 21.056556069497190 Change is 0.000000000000734 Root 10 : 23.917231291570970 Change is -0.000000000000018 Iteration 9 Dimension 59 NMult 57 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 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 0.151721411558971 Root 6 not converged, maximum delta is 0.151721411558971 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 12.347621755092020 Change is -0.000000000000092 Root 2 : 13.720347631472600 Change is 0.000000000000039 Root 3 : 13.812878624092200 Change is -0.000000000000184 Root 4 : 15.648265846753030 Change is 0.000000000000595 Root 5 : 18.326197053225570 Change is -0.000000000003166 Root 6 : 18.326197053241330 Change is 0.000000000002378 Root 7 : 20.631740505264870 Change is -0.000000000000091 Root 8 : 21.056556054110130 Change is -0.000000015372270 Root 9 : 21.056556054125110 Change is -0.000000015372089 Root 10 : 23.917231291570980 Change is 0.000000000000015 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.9411 0.8856 0.2977 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.0242 0.2937 0.0000 1.1353 0.5857 9 -0.2937 1.0242 0.0000 1.1353 0.5857 10 0.0000 0.0000 0.7058 0.4981 0.2919 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4735 0.2242 0.2964 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.7264 -0.2083 0.0000 0.5711 0.4920 9 0.2083 -0.7264 0.0000 0.5711 0.4920 10 0.0000 0.0000 -0.6207 0.3853 0.2922 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.1083 -0.3775 0.0000 9 0.3775 0.1083 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 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4921 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.6562 -0.6562 -0.5806 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 -0.3775 -0.1083 9 0.0000 0.0000 0.0000 0.0000 0.1083 -0.3775 10 0.0000 0.0000 -0.6451 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 0.0000 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 -78.4065 78.4065 0.0000 0.0000 9 78.4065 -78.4065 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4456 0.4456 0.2970 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.7440 -0.0612 0.0000 0.8052 0.5368 9 -0.0612 -0.7440 0.0000 0.8052 0.5368 10 0.0000 0.0000 -0.4381 0.4381 0.2921 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 12.3476 eV 100.41 nm f=0.0000 =2.000 1A -> 2A -0.70218 1B -> 2B 0.70218 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.677115793331 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 13.7203 eV 90.37 nm f=0.2977 =0.000 1A -> 2A 0.70218 1B -> 2B 0.70218 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 13.8129 eV 89.76 nm f=0.0000 =2.000 1A -> 3A 0.70654 1B -> 3B -0.70654 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 15.6483 eV 79.23 nm f=0.0000 =0.000 1A -> 3A 0.70470 1B -> 3B 0.70470 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 18.3262 eV 67.65 nm f=0.0000 =2.000 1A -> 4A -0.70627 1B -> 5B 0.70627 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 18.3262 eV 67.65 nm f=0.0000 =2.000 1A -> 5A -0.70627 1B -> 4B 0.70627 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 20.6317 eV 60.09 nm f=0.0000 =2.000 1A -> 6A -0.70097 1B -> 6B 0.70097 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 21.0566 eV 58.88 nm f=0.5857 =0.000 1A -> 4A 0.70616 1B -> 5B 0.70616 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 21.0566 eV 58.88 nm f=0.5857 =0.000 1A -> 5A 0.70616 1B -> 4B 0.70616 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 23.9172 eV 51.84 nm f=0.2919 =0.000 1A -> 6A 0.70063 1B -> 6B 0.70063 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 13:58:36 2021, MaxMem= 33554432 cpu: 10.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 2 1.133836 Leave Link 108 at Wed Jan 20 13:58:36 2021, 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 Wed Jan 20 13:58:36 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 13:58:36 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 13:58:36 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 13:58:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 13:58:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.18340119273254 Leave Link 401 at Wed Jan 20 13:58:37 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.15047852149209 DIIS: error= 9.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.15047852149209 IErMin= 1 ErrMin= 9.12D-03 ErrMax= 9.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-03 BMatP= 3.88D-03 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 3.392 Goal= None Shift= 0.000 Gap= 3.392 Goal= None Shift= 0.000 GapD= 3.392 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.07D-04 MaxDP=3.31D-03 OVMax= 1.96D-02 Cycle 2 Pass 0 IDiag 1: E= -1.15097861254209 Delta-E= -0.000500091050 Rises=F Damp=F DIIS: error= 2.72D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.15097861254209 IErMin= 2 ErrMin= 2.72D-03 ErrMax= 2.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 3.88D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: 0.144D+00 0.856D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.140D+00 0.860D+00 Gap= 0.466 Goal= None Shift= 0.000 Gap= 0.466 Goal= None Shift= 0.000 RMSDP=6.43D-05 MaxDP=9.55D-04 DE=-5.00D-04 OVMax= 7.31D-03 Cycle 3 Pass 0 IDiag 1: E= -1.15104732721471 Delta-E= -0.000068714673 Rises=F Damp=F DIIS: error= 5.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.15104732721471 IErMin= 3 ErrMin= 5.37D-04 ErrMax= 5.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-06 BMatP= 1.94D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.37D-03 Coeff-Com: -0.894D-02 0.153D+00 0.856D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.890D-02 0.152D+00 0.857D+00 Gap= 0.465 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.75D-04 DE=-6.87D-05 OVMax= 1.27D-03 Cycle 4 Pass 0 IDiag 1: E= -1.15105044215778 Delta-E= -0.000003114943 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.15105044215778 IErMin= 4 ErrMin= 5.00D-06 ErrMax= 5.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 8.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.598D-02-0.228D-01 0.103D+01 Coeff: 0.250D-03-0.598D-02-0.228D-01 0.103D+01 Gap= 0.465 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=9.11D-08 MaxDP=1.37D-06 DE=-3.11D-06 OVMax= 1.11D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -1.15104902246822 Delta-E= 0.000001419690 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.15104902246822 IErMin= 1 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-09 BMatP= 5.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.465 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=9.11D-08 MaxDP=1.37D-06 DE= 1.42D-06 OVMax= 5.54D-06 Cycle 6 Pass 1 IDiag 1: E= -1.15104902276600 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 6.14D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.15104902276600 IErMin= 2 ErrMin= 6.14D-07 ErrMax= 6.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 5.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.102D+01 Coeff: -0.154D-01 0.102D+01 Gap= 0.465 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=3.50D-07 DE=-2.98D-10 OVMax= 1.86D-06 Cycle 7 Pass 1 IDiag 1: E= -1.15104902276896 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.15104902276896 IErMin= 3 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-02 0.277D+00 0.731D+00 Coeff: -0.809D-02 0.277D+00 0.731D+00 Gap= 0.465 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=5.07D-09 MaxDP=8.14D-08 DE=-2.96D-12 OVMax= 5.60D-07 SCF Done: E(UB-LYP) = -1.15104902277 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 1.8794 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.308940639700D+00 PE=-4.015402084477D+00 EE= 6.734504076919D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 13:58:39 2021, MaxMem= 33554432 cpu: 0.9 (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 0.94201925D+02 **** Warning!!: The largest beta MO coefficient is 0.94201925D+02 Leave Link 801 at Wed Jan 20 13:58:39 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 11.727437733857220 Root 2 : 13.316364217294120 Root 3 : 13.555428326784840 Root 4 : 15.417613991136030 Root 5 : 17.891403833156950 Root 6 : 17.891403833175500 Root 7 : 19.912829756564580 Root 8 : 20.651963800513320 Root 9 : 20.651963800531440 Root 10 : 23.396414853789470 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.001333910266576 Root 2 not converged, maximum delta is 0.002273016660126 Root 3 not converged, maximum delta is 0.001144532686617 Root 4 not converged, maximum delta is 0.002133472737532 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.003949970736851 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.012281243421181 Excitation Energies [eV] at current iteration: Root 1 : 11.724863897159800 Change is -0.002573836697422 Root 2 : 13.313076952784640 Change is -0.003287264509488 Root 3 : 13.544590250779620 Change is -0.010838076005216 Root 4 : 15.395041144888520 Change is -0.022572846247507 Root 5 : 17.891185433853780 Change is -0.000218399303173 Root 6 : 17.891185433872340 Change is -0.000218399303155 Root 7 : 19.888212738990610 Change is -0.024617017573969 Root 8 : 20.651587671355390 Change is -0.000376129157925 Root 9 : 20.651587671373490 Change is -0.000376129157946 Root 10 : 23.342505426936900 Change is -0.053909426852576 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 not converged, maximum delta is 0.001958600242414 Root 2 not converged, maximum delta is 0.003090891786150 Root 3 not converged, maximum delta is 0.001822161239890 Root 4 not converged, maximum delta is 0.002509241590594 Root 5 not converged, maximum delta is 0.094352502656680 Root 6 not converged, maximum delta is 0.094352502656675 Root 7 not converged, maximum delta is 0.005594288273400 Root 8 not converged, maximum delta is 0.001112310037887 Root 9 not converged, maximum delta is 0.001112310037886 Root 10 not converged, maximum delta is 0.016978095603428 Excitation Energies [eV] at current iteration: Root 1 : 11.723267962602870 Change is -0.001595934556935 Root 2 : 13.310509832619630 Change is -0.002567120165010 Root 3 : 13.539634685447240 Change is -0.004955565332383 Root 4 : 15.386998191815380 Change is -0.008042953073138 Root 5 : 17.891185433854140 Change is 0.000000000000363 Root 6 : 17.891185433872010 Change is -0.000000000000329 Root 7 : 19.875571694802470 Change is -0.012641044188133 Root 8 : 20.651587671355210 Change is -0.000000000000187 Root 9 : 20.651587671373500 Change is 0.000000000000009 Root 10 : 23.304530044721950 Change is -0.037975382214940 Iteration 4 Dimension 36 NMult 26 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.001222068457244 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001129237795575 Root 5 not converged, maximum delta is 0.032129921433549 Root 6 not converged, maximum delta is 0.032129921433549 Root 7 not converged, maximum delta is 0.004555495171277 Root 8 not converged, maximum delta is 0.151732889556828 Root 9 not converged, maximum delta is 0.151732889556833 Root 10 not converged, maximum delta is 0.008321071618138 Excitation Energies [eV] at current iteration: Root 1 : 11.722503255582630 Change is -0.000764707020239 Root 2 : 13.310231315353120 Change is -0.000278517266507 Root 3 : 13.538737661035840 Change is -0.000897024411400 Root 4 : 15.385291698511430 Change is -0.001706493303949 Root 5 : 17.891153704133940 Change is -0.000031729720202 Root 6 : 17.891153704151170 Change is -0.000031729720839 Root 7 : 19.869629876582250 Change is -0.005941818220222 Root 8 : 20.651534581141450 Change is -0.000053090213755 Root 9 : 20.651534581157470 Change is -0.000053090216030 Root 10 : 23.296853618333240 Change is -0.007676426388715 Iteration 5 Dimension 44 NMult 36 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.002144084582124 New state 5 was old state 6 Root 5 not converged, maximum delta is 0.382360822759660 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.382360822759680 Root 7 not converged, maximum delta is 0.003121214561052 Root 8 not converged, maximum delta is 0.471545747684493 Root 9 not converged, maximum delta is 0.471545747684517 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 11.722269345483920 Change is -0.000233910098711 Root 2 : 13.310196164217120 Change is -0.000035151135998 Root 3 : 13.538737661035860 Change is 0.000000000000018 Root 4 : 15.384002138776320 Change is -0.001289559735117 Root 5 : 17.891148763835690 Change is -0.000004940315485 Root 6 : 17.891148763842350 Change is -0.000004940291597 Root 7 : 19.868260832973500 Change is -0.001369043608745 Root 8 : 20.651528980914340 Change is -0.000005600227117 Root 9 : 20.651528980925240 Change is -0.000005600232234 Root 10 : 23.296286489583050 Change is -0.000567128750189 Iteration 6 Dimension 50 NMult 44 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001891361484455 Root 5 not converged, maximum delta is 0.456549043326151 Root 6 not converged, maximum delta is 0.456549043326192 Root 7 not converged, maximum delta is 0.001525920294401 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 11.722245858046410 Change is -0.000023487437510 Root 2 : 13.310196164215310 Change is -0.000000000001816 Root 3 : 13.538737661035860 Change is 0.000000000000006 Root 4 : 15.383535417724560 Change is -0.000466721051757 Root 5 : 17.891148662483620 Change is -0.000000101352069 Root 6 : 17.891148662502290 Change is -0.000000101340054 Root 7 : 19.867866594559110 Change is -0.000394238414396 Root 8 : 20.651528115490570 Change is -0.000000865423768 Root 9 : 20.651528115500850 Change is -0.000000865424393 Root 10 : 23.296286489581900 Change is -0.000000000001157 Iteration 7 Dimension 54 NMult 50 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 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 0.498852492565558 Root 6 not converged, maximum delta is 0.498852492565601 Root 7 has converged. Root 8 not converged, maximum delta is 0.011039148746188 Root 9 not converged, maximum delta is 0.011039148746192 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 11.722240043552120 Change is -0.000005814494287 Root 2 : 13.310196164215310 Change is 0.000000000000000 Root 3 : 13.538737661035770 Change is -0.000000000000091 Root 4 : 15.383423239526300 Change is -0.000112178198260 Root 5 : 17.891148655296700 Change is -0.000000007186915 Root 6 : 17.891148655301050 Change is -0.000000007201238 Root 7 : 19.867860637989950 Change is -0.000005956569160 Root 8 : 20.651528115483380 Change is -0.000000000007190 Root 9 : 20.651528115494770 Change is -0.000000000006075 Root 10 : 23.296286489581910 Change is 0.000000000000018 Iteration 8 Dimension 58 NMult 54 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 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 0.458747344038858 Root 6 not converged, maximum delta is 0.458747344038894 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 11.722240043553030 Change is 0.000000000000912 Root 2 : 13.310196164215310 Change is 0.000000000000006 Root 3 : 13.538737661035860 Change is 0.000000000000085 Root 4 : 15.383423239526300 Change is 0.000000000000003 Root 5 : 17.891148654615800 Change is -0.000000000680904 Root 6 : 17.891148654634330 Change is -0.000000000666720 Root 7 : 19.867860637990670 Change is 0.000000000000725 Root 8 : 20.651528074677550 Change is -0.000000040805823 Root 9 : 20.651528074689340 Change is -0.000000040805433 Root 10 : 23.296286489581910 Change is 0.000000000000000 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.004 Y2= 0.004 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.9907 0.9815 0.3201 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.9113 0.5961 0.0000 1.1859 0.6000 9 -0.5961 0.9113 0.0000 1.1859 0.6000 10 0.0000 0.0000 0.7085 0.5020 0.2865 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4836 0.2339 0.3187 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.6307 -0.4126 0.0000 0.5680 0.4989 9 0.4126 -0.6307 0.0000 0.5680 0.4989 10 0.0000 0.0000 -0.6069 0.3683 0.2868 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.2339 -0.3575 0.0000 9 0.3575 0.2339 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 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5483 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.6709 -0.6709 -0.5998 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 -0.3575 -0.2339 9 0.0000 0.0000 0.0000 0.0000 0.2339 -0.3575 10 0.0000 0.0000 -0.6881 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 0.0000 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 -150.7279 150.7279 0.0000 0.0000 9 150.7279 -150.7279 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4791 0.4791 0.3194 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.5748 -0.2459 0.0000 0.8207 0.5471 9 -0.2459 -0.5748 0.0000 0.8207 0.5471 10 0.0000 0.0000 -0.4300 0.4300 0.2867 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 11.7222 eV 105.77 nm f=0.0000 =2.000 1A -> 2A -0.70132 1B -> 2B 0.70132 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.720264609023 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 13.3102 eV 93.15 nm f=0.3201 =0.000 1A -> 2A 0.70095 1B -> 2B 0.70095 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 13.5387 eV 91.58 nm f=0.0000 =2.000 1A -> 3A 0.70656 1B -> 3B -0.70656 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 15.3834 eV 80.60 nm f=0.0000 =0.000 1A -> 3A 0.70505 1B -> 3B 0.70505 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 17.8911 eV 69.30 nm f=0.0000 =2.000 1A -> 4A -0.69241 1A -> 5A 0.14378 1B -> 4B -0.14378 1B -> 5B 0.69241 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 17.8911 eV 69.30 nm f=0.0000 =2.000 1A -> 4A -0.14378 1A -> 5A -0.69241 1B -> 4B 0.69241 1B -> 5B 0.14378 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 19.8679 eV 62.40 nm f=0.0000 =2.000 1A -> 6A -0.70004 1B -> 6B 0.70004 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 20.6515 eV 60.04 nm f=0.6000 =0.000 1A -> 4A 0.70261 1B -> 5B 0.70261 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 20.6515 eV 60.04 nm f=0.6000 =0.000 1A -> 5A 0.70261 1B -> 4B 0.70261 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 23.2963 eV 53.22 nm f=0.2865 =0.000 1A -> 6A 0.69948 1B -> 6B 0.69948 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 13:58:50 2021, MaxMem= 33554432 cpu: 9.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 3 1.228322 Leave Link 108 at Wed Jan 20 13:58:50 2021, 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 Wed Jan 20 13:58:50 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 13:58:50 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 13:58:50 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 13:58:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 13:58:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.18977491972860 Leave Link 401 at Wed Jan 20 13:58:51 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.16236831530686 DIIS: error= 8.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16236831530686 IErMin= 1 ErrMin= 8.12D-03 ErrMax= 8.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-03 BMatP= 3.19D-03 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 3.014 Goal= None Shift= 0.000 Gap= 3.014 Goal= None Shift= 0.000 GapD= 3.014 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.71D-04 MaxDP=2.73D-03 OVMax= 1.86D-02 Cycle 2 Pass 0 IDiag 1: E= -1.16280122914512 Delta-E= -0.000432913838 Rises=F Damp=F DIIS: error= 2.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.16280122914512 IErMin= 2 ErrMin= 2.41D-03 ErrMax= 2.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 3.19D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02 Coeff-Com: 0.143D+00 0.857D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.140D+00 0.860D+00 Gap= 0.447 Goal= None Shift= 0.000 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=6.24D-05 MaxDP=8.67D-04 DE=-4.33D-04 OVMax= 6.82D-03 Cycle 3 Pass 0 IDiag 1: E= -1.16285950698990 Delta-E= -0.000058277845 Rises=F Damp=F DIIS: error= 4.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.16285950698990 IErMin= 3 ErrMin= 4.66D-04 ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-06 BMatP= 1.58D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03 Coeff-Com: -0.903D-02 0.149D+00 0.860D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.898D-02 0.149D+00 0.860D+00 Gap= 0.446 Goal= None Shift= 0.000 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.53D-04 DE=-5.83D-05 OVMax= 1.16D-03 Cycle 4 Pass 0 IDiag 1: E= -1.16286203328605 Delta-E= -0.000002526296 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.16286203328605 IErMin= 4 ErrMin= 4.00D-06 ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 6.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.619D-02-0.256D-01 0.103D+01 Coeff: 0.278D-03-0.619D-02-0.256D-01 0.103D+01 Gap= 0.446 Goal= None Shift= 0.000 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=7.87D-08 MaxDP=1.19D-06 DE=-2.53D-06 OVMax= 9.39D-06 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -1.16286086621631 Delta-E= 0.000001167070 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16286086621631 IErMin= 1 ErrMin= 3.34D-05 ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.446 Goal= None Shift= 0.000 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=7.87D-08 MaxDP=1.19D-06 DE= 1.17D-06 OVMax= 5.65D-06 Cycle 6 Pass 1 IDiag 1: E= -1.16286086686330 Delta-E= -0.000000000647 Rises=F Damp=F DIIS: error= 7.68D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.16286086686330 IErMin= 2 ErrMin= 7.68D-07 ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-01 0.102D+01 Coeff: -0.242D-01 0.102D+01 Gap= 0.446 Goal= None Shift= 0.000 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=2.86D-07 DE=-6.47D-10 OVMax= 1.65D-06 Cycle 7 Pass 1 IDiag 1: E= -1.16286086686584 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.16286086686584 IErMin= 3 ErrMin= 2.05D-07 ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-02 0.274D+00 0.733D+00 Coeff: -0.709D-02 0.274D+00 0.733D+00 Gap= 0.446 Goal= None Shift= 0.000 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=6.84D-08 DE=-2.54D-12 OVMax= 5.08D-07 SCF Done: E(UB-LYP) = -1.16286086687 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 1.9338 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.245319974474D+00 PE=-3.875282764480D+00 EE= 6.529831406941D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 13:58:53 2021, MaxMem= 33554432 cpu: 0.9 (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 0.99427654D+02 **** Warning!!: The largest beta MO coefficient is 0.99427654D+02 Leave Link 801 at Wed Jan 20 13:58:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 11.093214903393590 Root 2 : 12.924343987818360 Root 3 : 13.300494910534110 Root 4 : 15.163772911342160 Root 5 : 17.489678667391960 Root 6 : 17.489678667404640 Root 7 : 19.210640420290720 Root 8 : 20.273459967033470 Root 9 : 20.273459967046360 Root 10 : 22.760335382801630 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.001097902190708 Root 2 not converged, maximum delta is 0.002391546905889 Root 3 has converged. Root 4 not converged, maximum delta is 0.001454924879333 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.014232124051977 Root 8 not converged, maximum delta is 0.004876451644264 Root 9 not converged, maximum delta is 0.004876451644264 Root 10 not converged, maximum delta is 0.014318854171375 Excitation Energies [eV] at current iteration: Root 1 : 11.091035441350680 Change is -0.002179462042912 Root 2 : 12.916278700633840 Change is -0.008065287184517 Root 3 : 13.293885881470410 Change is -0.006609029063708 Root 4 : 15.148902263337380 Change is -0.014870648004778 Root 5 : 17.489470013640060 Change is -0.000208653751905 Root 6 : 17.489470013652810 Change is -0.000208653751830 Root 7 : 19.131702679953590 Change is -0.078937740337131 Root 8 : 20.273212063858080 Change is -0.000247903175395 Root 9 : 20.273212063871000 Change is -0.000247903175352 Root 10 : 22.654848642443330 Change is -0.105486740358297 Iteration 3 Dimension 27 NMult 20 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 JSym2X= 0. DSYEVD-2 returned Info= 55 IAlg= 4 N= 27 NDim= 27 NE2= 1125326 trying DSYEV. Root 1 has converged. Root 2 not converged, maximum delta is 0.001605501483655 Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.005811050272481 Root 8 not converged, maximum delta is 0.008275125774168 Root 9 not converged, maximum delta is 0.008275125774174 Root 10 not converged, maximum delta is 0.011226639812560 Excitation Energies [eV] at current iteration: Root 1 : 11.090630399000640 Change is -0.000405042350038 Root 2 : 12.913467870564880 Change is -0.002810830068964 Root 3 : 13.293885881470390 Change is -0.000000000000018 Root 4 : 15.145712937750280 Change is -0.003189325587098 Root 5 : 17.489470013640110 Change is 0.000000000000051 Root 6 : 17.489470013652780 Change is -0.000000000000030 Root 7 : 19.109511137150810 Change is -0.022191542802776 Root 8 : 20.273183435725560 Change is -0.000028628132516 Root 9 : 20.273183435738500 Change is -0.000028628132504 Root 10 : 22.609723725041440 Change is -0.045124917401887 Iteration 4 Dimension 32 NMult 27 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 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 0.148479987328334 Root 6 not converged, maximum delta is 0.148479987328340 Root 7 not converged, maximum delta is 0.004192247590040 Root 8 not converged, maximum delta is 0.048159519526085 Root 9 not converged, maximum delta is 0.048159519526081 Root 10 not converged, maximum delta is 0.003780632912390 Excitation Energies [eV] at current iteration: Root 1 : 11.090616356854550 Change is -0.000014042146090 Root 2 : 12.913156430234210 Change is -0.000311440330673 Root 3 : 13.293885881470370 Change is -0.000000000000014 Root 4 : 15.145712937750300 Change is 0.000000000000024 Root 5 : 17.489470013640760 Change is 0.000000000000650 Root 6 : 17.489470013652170 Change is -0.000000000000607 Root 7 : 19.100316209418380 Change is -0.009194927732428 Root 8 : 20.273179634338580 Change is -0.000003801386979 Root 9 : 20.273179634351460 Change is -0.000003801387037 Root 10 : 22.604862356352500 Change is -0.004861368688940 Iteration 5 Dimension 38 NMult 32 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 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 0.014844890225892 Root 6 not converged, maximum delta is 0.014844890225894 Root 7 not converged, maximum delta is 0.003041595292767 Root 8 not converged, maximum delta is 0.036314454485170 Root 9 not converged, maximum delta is 0.036314454485172 Root 10 not converged, maximum delta is 0.002007178199943 Excitation Energies [eV] at current iteration: Root 1 : 11.090563529828570 Change is -0.000052827025976 Root 2 : 12.912998853306380 Change is -0.000157576927826 Root 3 : 13.293885881470440 Change is 0.000000000000062 Root 4 : 15.145712937750100 Change is -0.000000000000202 Root 5 : 17.489436662248020 Change is -0.000033351392739 Root 6 : 17.489436662259610 Change is -0.000033351392567 Root 7 : 19.097643638708400 Change is -0.002672570709988 Root 8 : 20.273179089964060 Change is -0.000000544374516 Root 9 : 20.273179089976810 Change is -0.000000544374652 Root 10 : 22.603123702664240 Change is -0.001738653688263 Iteration 6 Dimension 44 NMult 38 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 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 0.063076483532489 Root 6 not converged, maximum delta is 0.063076483532487 Root 7 not converged, maximum delta is 0.001070228379547 Root 8 not converged, maximum delta is 0.277628670889929 Root 9 not converged, maximum delta is 0.277628670889928 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 11.090560859722140 Change is -0.000002670106430 Root 2 : 12.912984508124690 Change is -0.000014345181686 Root 3 : 13.293885881470360 Change is -0.000000000000080 Root 4 : 15.145712937750000 Change is -0.000000000000103 Root 5 : 17.489431941834950 Change is -0.000004720413072 Root 6 : 17.489431941845400 Change is -0.000004720414211 Root 7 : 19.096958713065380 Change is -0.000684925643015 Root 8 : 20.273179072363600 Change is -0.000000017600458 Root 9 : 20.273179072372060 Change is -0.000000017604757 Root 10 : 22.602911917512850 Change is -0.000211785151397 Iteration 7 Dimension 49 NMult 44 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. DSYEVD-2 returned Info= 99 IAlg= 4 N= 49 NDim= 49 NE2= 620077 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.196671441434334 Root 6 not converged, maximum delta is 0.196671441434336 Root 7 has converged. Root 8 not converged, maximum delta is 0.278490367391650 Root 9 not converged, maximum delta is 0.278490367391647 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 11.090556968587700 Change is -0.000003891134445 Root 2 : 12.912984508121950 Change is -0.000000000002745 Root 3 : 13.293885881470050 Change is -0.000000000000302 Root 4 : 15.145712937750300 Change is 0.000000000000302 Root 5 : 17.489431912929930 Change is -0.000000028905016 Root 6 : 17.489431912942630 Change is -0.000000028902766 Root 7 : 19.096877642572070 Change is -0.000081070493312 Root 8 : 20.273179068954050 Change is -0.000000003409550 Root 9 : 20.273179068967070 Change is -0.000000003404982 Root 10 : 22.602911917514320 Change is 0.000000000001480 Iteration 8 Dimension 51 NMult 49 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. DSYEVD-2 returned Info= 103 IAlg= 4 N= 51 NDim= 51 NE2= 595761 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.013830293886707 Root 9 not converged, maximum delta is 0.013830293886707 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 11.090556968587610 Change is -0.000000000000089 Root 2 : 12.912984508121950 Change is 0.000000000000002 Root 3 : 13.293885881470440 Change is 0.000000000000391 Root 4 : 15.145712937750320 Change is 0.000000000000015 Root 5 : 17.489431906781480 Change is -0.000000006148455 Root 6 : 17.489431906794660 Change is -0.000000006147975 Root 7 : 19.096877642572080 Change is 0.000000000000012 Root 8 : 20.273179068954060 Change is 0.000000000000003 Root 9 : 20.273179068966880 Change is -0.000000000000193 Root 10 : 22.602911917514300 Change is -0.000000000000024 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.004 Y2= 0.004 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 3.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.67D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.005 Y2= 0.005 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.0401 1.0819 0.3423 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.0833 0.2481 0.0000 1.2350 0.6134 9 -0.2481 1.0833 0.0000 1.2350 0.6134 10 0.0000 0.0000 0.7072 0.5002 0.2770 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4926 0.2426 0.3408 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.7321 -0.1677 0.0000 0.5641 0.5048 9 0.1677 -0.7321 0.0000 0.5641 0.5048 10 0.0000 0.0000 -0.5879 0.3457 0.2774 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.1030 -0.4496 0.0000 9 0.4496 0.1030 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 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.6050 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.6891 -0.6891 -0.6063 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 -0.4496 -0.1030 9 0.0000 0.0000 0.0000 0.0000 0.1030 -0.4496 10 0.0000 0.0000 -0.7222 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 0.0000 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 -78.8811 78.8811 0.0000 0.0000 9 78.8811 -78.8811 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5123 0.5123 0.3415 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.7931 -0.0416 0.0000 0.8347 0.5565 9 -0.0416 -0.7931 0.0000 0.8347 0.5565 10 0.0000 0.0000 -0.4158 0.4158 0.2772 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 11.0906 eV 111.79 nm f=0.0000 =2.000 1A -> 2A -0.70044 1A -> 6A 0.10485 1B -> 2B 0.70044 1B -> 6B -0.10485 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.755290379990 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 12.9130 eV 96.02 nm f=0.3423 =0.000 1A -> 2A 0.69948 1A -> 6A 0.10720 1B -> 2B 0.69948 1B -> 6B 0.10720 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 13.2939 eV 93.26 nm f=0.0000 =2.000 1A -> 3A 0.70651 1B -> 3B -0.70651 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 15.1457 eV 81.86 nm f=0.0000 =0.000 1A -> 3A 0.70510 1B -> 3B 0.70510 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 17.4894 eV 70.89 nm f=0.0000 =2.000 1A -> 4A -0.61690 1A -> 5A -0.34585 1B -> 4B 0.61694 1B -> 5B 0.34577 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 17.4894 eV 70.89 nm f=0.0000 =2.000 1A -> 4A 0.34585 1A -> 5A -0.61690 1B -> 4B -0.34577 1B -> 5B 0.61694 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 19.0969 eV 64.92 nm f=0.0000 =2.000 1A -> 2A 0.10363 1A -> 6A 0.69899 1B -> 2B -0.10363 1B -> 6B -0.69899 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 20.2732 eV 61.16 nm f=0.6134 =0.000 1A -> 4A 0.62807 1A -> 5A 0.32467 1B -> 4B 0.62811 1B -> 5B 0.32459 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 20.2732 eV 61.16 nm f=0.6134 =0.000 1A -> 4A -0.32467 1A -> 5A 0.62807 1B -> 4B -0.32459 1B -> 5B 0.62811 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 22.6029 eV 54.85 nm f=0.2770 =0.000 1A -> 2A 0.10757 1A -> 6A -0.69798 1B -> 2B 0.10757 1B -> 6B -0.69798 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 13:59:03 2021, MaxMem= 33554432 cpu: 9.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 4 1.322808 Leave Link 108 at Wed Jan 20 13:59:03 2021, 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 Wed Jan 20 13:59:04 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 13:59:04 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 13:59:04 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 13:59:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 13:59:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.19105777159445 Leave Link 401 at Wed Jan 20 13:59:04 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.16825053161410 DIIS: error= 7.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16825053161410 IErMin= 1 ErrMin= 7.25D-03 ErrMax= 7.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-03 BMatP= 2.59D-03 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.730 Goal= None Shift= 0.000 Gap= 2.730 Goal= None Shift= 0.000 GapD= 2.730 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.59D-04 MaxDP=2.51D-03 OVMax= 1.75D-02 Cycle 2 Pass 0 IDiag 1: E= -1.16862380496957 Delta-E= -0.000373273355 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.16862380496957 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 2.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 2.59D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02 Coeff-Com: 0.142D+00 0.858D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.139D+00 0.861D+00 Gap= 0.429 Goal= None Shift= 0.000 Gap= 0.429 Goal= None Shift= 0.000 RMSDP=6.00D-05 MaxDP=7.85D-04 DE=-3.73D-04 OVMax= 6.31D-03 Cycle 3 Pass 0 IDiag 1: E= -1.16867250398239 Delta-E= -0.000048699013 Rises=F Damp=F DIIS: error= 4.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.16867250398239 IErMin= 3 ErrMin= 4.00D-04 ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-06 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 Coeff-Com: -0.905D-02 0.146D+00 0.863D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.902D-02 0.145D+00 0.864D+00 Gap= 0.427 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=1.33D-04 DE=-4.87D-05 OVMax= 1.06D-03 Cycle 4 Pass 0 IDiag 1: E= -1.16867452032720 Delta-E= -0.000002016345 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.16867452032720 IErMin= 4 ErrMin= 3.14D-06 ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 5.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-03-0.652D-02-0.292D-01 0.104D+01 Coeff: 0.311D-03-0.652D-02-0.292D-01 0.104D+01 Gap= 0.427 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=6.68D-08 MaxDP=1.01D-06 DE=-2.02D-06 OVMax= 7.78D-06 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -1.16867313299419 Delta-E= 0.000001387333 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16867313299419 IErMin= 1 ErrMin= 2.83D-05 ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.427 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=6.68D-08 MaxDP=1.01D-06 DE= 1.39D-06 OVMax= 4.98D-06 Cycle 6 Pass 1 IDiag 1: E= -1.16867313344618 Delta-E= -0.000000000452 Rises=F Damp=F DIIS: error= 6.28D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.16867313344618 IErMin= 2 ErrMin= 6.28D-07 ErrMax= 6.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-01 0.102D+01 Coeff: -0.232D-01 0.102D+01 Gap= 0.427 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=2.03D-07 DE=-4.52D-10 OVMax= 1.52D-06 Cycle 7 Pass 1 IDiag 1: E= -1.16867313344825 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.16867313344825 IErMin= 3 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-13 BMatP= 1.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-02 0.270D+00 0.737D+00 Coeff: -0.684D-02 0.270D+00 0.737D+00 Gap= 0.427 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=4.42D-09 MaxDP=5.94D-08 DE=-2.06D-12 OVMax= 4.63D-07 SCF Done: E(UB-LYP) = -1.16867313345 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 1.9829 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.189046450276D+00 PE=-3.747295883125D+00 EE= 6.336088585575D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 13:59:06 2021, MaxMem= 33554432 cpu: 0.9 (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 0.96467781D+02 **** Warning!!: The largest beta MO coefficient is 0.96467781D+02 Leave Link 801 at Wed Jan 20 13:59:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 10.456800638257420 Root 2 : 12.572243702605410 Root 3 : 13.082938309165530 Root 4 : 14.946755545371270 Root 5 : 17.119365702240850 Root 6 : 17.119365702246030 Root 7 : 18.599125005675380 Root 8 : 19.920164027675170 Root 9 : 19.920164027684110 Root 10 : 22.643361802512500 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.001501837681032 Root 2 not converged, maximum delta is 0.006967117933066 Root 3 not converged, maximum delta is 0.002110446216435 Root 4 not converged, maximum delta is 0.001173713352674 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.018723076682764 Root 8 not converged, maximum delta is 0.007020610855889 Root 9 not converged, maximum delta is 0.007020610855887 Root 10 not converged, maximum delta is 0.022048183287228 Excitation Energies [eV] at current iteration: Root 1 : 10.454403178090510 Change is -0.002397460166913 Root 2 : 12.549180132980170 Change is -0.023063569625239 Root 3 : 13.071581867734570 Change is -0.011356441430955 Root 4 : 14.935471351160540 Change is -0.011284194210726 Root 5 : 17.119258574516710 Change is -0.000107127724140 Root 6 : 17.119258574521900 Change is -0.000107127724125 Root 7 : 18.450569732344030 Change is -0.148555273331348 Root 8 : 19.920042936928980 Change is -0.000121090746187 Root 9 : 19.920042936938080 Change is -0.000121090746036 Root 10 : 22.280655897509370 Change is -0.362705905003139 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 not converged, maximum delta is 0.001169836698032 Root 2 not converged, maximum delta is 0.005012681325114 Root 3 not converged, maximum delta is 0.001842522544970 Root 4 not converged, maximum delta is 0.001335962485202 Root 5 not converged, maximum delta is 0.337900380589751 Root 6 not converged, maximum delta is 0.337900380589743 Root 7 not converged, maximum delta is 0.011672797293572 Root 8 not converged, maximum delta is 0.018965299485073 Root 9 not converged, maximum delta is 0.018965299485064 Root 10 not converged, maximum delta is 0.035823081779691 Excitation Energies [eV] at current iteration: Root 1 : 10.453572913073080 Change is -0.000830265017425 Root 2 : 12.535560174489070 Change is -0.013619958491098 Root 3 : 13.065738788024920 Change is -0.005843079709659 Root 4 : 14.929898721441750 Change is -0.005572629718795 Root 5 : 17.119258574332950 Change is -0.000000000183760 Root 6 : 17.119258574335580 Change is -0.000000000186325 Root 7 : 18.391338079042300 Change is -0.059231653301722 Root 8 : 19.920023560449040 Change is -0.000019376479937 Root 9 : 19.920023560458180 Change is -0.000019376479894 Root 10 : 22.004307306961290 Change is -0.276348590548073 Iteration 4 Dimension 38 NMult 28 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002538058236659 Root 3 not converged, maximum delta is 0.001955275056239 Root 4 not converged, maximum delta is 0.001461813402290 Root 5 not converged, maximum delta is 0.217352044232019 Root 6 not converged, maximum delta is 0.217352044232016 Root 7 not converged, maximum delta is 0.006543213106383 Root 8 not converged, maximum delta is 0.001208652367095 Root 9 not converged, maximum delta is 0.001208652367099 Root 10 not converged, maximum delta is 0.022635008806762 Excitation Energies [eV] at current iteration: Root 1 : 10.453452229418660 Change is -0.000120683654422 Root 2 : 12.531535200629810 Change is -0.004024973859256 Root 3 : 13.063146316182480 Change is -0.002592471842436 Root 4 : 14.927717793230900 Change is -0.002180928210847 Root 5 : 17.119226705831450 Change is -0.000031868501494 Root 6 : 17.119226705836240 Change is -0.000031868499340 Root 7 : 18.368249735499620 Change is -0.023088343542686 Root 8 : 19.920020980756740 Change is -0.000002579692305 Root 9 : 19.920020980765760 Change is -0.000002579692420 Root 10 : 21.908286287701110 Change is -0.096021019260186 Iteration 5 Dimension 47 NMult 38 NNew 9 CISAX will form 9 AO SS matrices at one time. NMat= 9 NSing= 9 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.002222550406872 Root 4 not converged, maximum delta is 0.001885435647897 Root 5 not converged, maximum delta is 0.314277923996561 Root 6 not converged, maximum delta is 0.314277923996543 Root 7 not converged, maximum delta is 0.003564677495027 Root 8 not converged, maximum delta is 0.005386178715932 Root 9 not converged, maximum delta is 0.005386178715923 Root 10 not converged, maximum delta is 0.003122859470481 Excitation Energies [eV] at current iteration: Root 1 : 10.453426214868730 Change is -0.000026014549924 Root 2 : 12.531225675842010 Change is -0.000309524787802 Root 3 : 13.061821108116770 Change is -0.001325208065714 Root 4 : 14.926991486283510 Change is -0.000726306947386 Root 5 : 17.119222468818810 Change is -0.000004237012640 Root 6 : 17.119222468820150 Change is -0.000004237016087 Root 7 : 18.362527544608970 Change is -0.005722190890646 Root 8 : 19.920020765832010 Change is -0.000000214924725 Root 9 : 19.920020765841490 Change is -0.000000214924278 Root 10 : 21.901252906022700 Change is -0.007033381678405 Iteration 6 Dimension 55 NMult 47 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001522620369951 Root 4 not converged, maximum delta is 0.001417533447868 New state 5 was old state 6 Root 5 not converged, maximum delta is 0.285758595022065 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.285758595022043 Root 7 not converged, maximum delta is 0.001153517638672 Root 8 not converged, maximum delta is 0.002644213979980 Root 9 not converged, maximum delta is 0.002644213979944 Root 10 not converged, maximum delta is 0.002272960399736 Excitation Energies [eV] at current iteration: Root 1 : 10.453412120389530 Change is -0.000014094479206 Root 2 : 12.531171831843950 Change is -0.000053843998065 Root 3 : 13.061337483821660 Change is -0.000483624295106 Root 4 : 14.926730549177800 Change is -0.000260937105719 Root 5 : 17.119222213323030 Change is -0.000000255497125 Root 6 : 17.119222213325730 Change is -0.000000255493076 Root 7 : 18.361525543150830 Change is -0.001002001458142 Root 8 : 19.920020753184050 Change is -0.000000012647959 Root 9 : 19.920020753192540 Change is -0.000000012648944 Root 10 : 21.900063261032620 Change is -0.001189644990077 Iteration 7 Dimension 63 NMult 55 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 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 0.053730982739148 Root 6 not converged, maximum delta is 0.053730982739174 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.001070603277764 Excitation Energies [eV] at current iteration: Root 1 : 10.453409566894830 Change is -0.000002553494700 Root 2 : 12.531164722139320 Change is -0.000007109704623 Root 3 : 13.061265767299480 Change is -0.000071716522177 Root 4 : 14.926681852325140 Change is -0.000048696852660 Root 5 : 17.119222205676760 Change is -0.000000007646266 Root 6 : 17.119222205680280 Change is -0.000000007645456 Root 7 : 18.361399553188030 Change is -0.000125989962799 Root 8 : 19.920020751197720 Change is -0.000000001986333 Root 9 : 19.920020751206600 Change is -0.000000001985937 Root 10 : 21.899885604603690 Change is -0.000177656428931 Iteration 8 Dimension 66 NMult 63 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 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 0.184527183698473 Root 6 not converged, maximum delta is 0.184527183698475 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 10.453409566894980 Change is 0.000000000000150 Root 2 : 12.531160247006390 Change is -0.000004475132936 Root 3 : 13.061265767299430 Change is -0.000000000000050 Root 4 : 14.926681852324700 Change is -0.000000000000435 Root 5 : 17.119222204426670 Change is -0.000000001250095 Root 6 : 17.119222204427830 Change is -0.000000001252451 Root 7 : 18.361399553188030 Change is -0.000000000000003 Root 8 : 19.920020751197060 Change is -0.000000000000665 Root 9 : 19.920020751206690 Change is 0.000000000000085 Root 10 : 21.899839518986420 Change is -0.000046085617273 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.006 Y2= 0.006 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.006 Y2= 0.006 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.0893 1.1866 0.3643 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.1026 0.2584 0.0000 1.2824 0.6258 9 -0.2584 1.1026 0.0000 1.2824 0.6258 10 0.0000 0.0000 0.7021 0.4929 0.2645 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5005 0.2505 0.3627 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.7284 -0.1707 0.0000 0.5597 0.5098 9 0.1707 -0.7284 0.0000 0.5597 0.5098 10 0.0000 0.0000 -0.5657 0.3201 0.2651 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.1129 -0.4818 0.0000 9 0.4818 0.1129 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 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.6621 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7025 -0.7025 -0.6242 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 -0.4818 -0.1129 9 0.0000 0.0000 0.0000 0.0000 0.1129 -0.4818 10 0.0000 0.0000 -0.7484 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 0.0000 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 -88.0206 88.0206 0.0000 0.0000 9 88.0206 -88.0206 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5452 0.5452 0.3635 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.8031 -0.0441 0.0000 0.8472 0.5648 9 -0.0441 -0.8031 0.0000 0.8472 0.5648 10 0.0000 0.0000 -0.3972 0.3972 0.2648 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 10.4534 eV 118.61 nm f=0.0000 =2.000 1A -> 2A -0.69964 1A -> 6A 0.11257 1B -> 2B 0.69964 1B -> 6B -0.11257 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.784517383763 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 12.5312 eV 98.94 nm f=0.3643 =0.000 1A -> 2A 0.69776 1A -> 6A 0.11913 1B -> 2B 0.69776 1B -> 6B 0.11913 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 13.0613 eV 94.93 nm f=0.0000 =2.000 1A -> 3A 0.70661 1B -> 3B -0.70661 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.9267 eV 83.06 nm f=0.0000 =0.000 1A -> 3A 0.70532 1B -> 3B 0.70532 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 17.1192 eV 72.42 nm f=0.0000 =2.000 1A -> 4A -0.68275 1A -> 5A -0.18466 1B -> 4B 0.68277 1B -> 5B 0.18460 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 17.1192 eV 72.42 nm f=0.0000 =2.000 1A -> 4A -0.18466 1A -> 5A 0.68275 1B -> 4B 0.18460 1B -> 5B -0.68277 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 18.3614 eV 67.52 nm f=0.0000 =2.000 1A -> 2A 0.11095 1A -> 6A 0.69797 1B -> 2B -0.11095 1B -> 6B -0.69797 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 19.9200 eV 62.24 nm f=0.6258 =0.000 1A -> 4A 0.45701 1A -> 5A 0.53952 1B -> 4B 0.45706 1B -> 5B 0.53948 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 19.9200 eV 62.24 nm f=0.6258 =0.000 1A -> 4A 0.53952 1A -> 5A -0.45701 1B -> 4B 0.53948 1B -> 5B -0.45706 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 21.8998 eV 56.61 nm f=0.2645 =0.000 1A -> 2A 0.11990 1A -> 6A -0.69620 1B -> 2B 0.11990 1B -> 6B -0.69620 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 13:59:18 2021, MaxMem= 33554432 cpu: 11.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 5 1.417295 Leave Link 108 at Wed Jan 20 13:59:18 2021, 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 Wed Jan 20 13:59:18 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 13:59:18 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 13:59:18 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 13:59:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 13:59:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.18876175709692 Leave Link 401 at Wed Jan 20 13:59:18 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.16978398898061 DIIS: error= 6.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16978398898061 IErMin= 1 ErrMin= 6.50D-03 ErrMax= 6.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-03 BMatP= 2.08D-03 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.510 Goal= None Shift= 0.000 Gap= 2.510 Goal= None Shift= 0.000 GapD= 2.510 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.53D-04 MaxDP=2.38D-03 OVMax= 1.65D-02 Cycle 2 Pass 0 IDiag 1: E= -1.17010509459286 Delta-E= -0.000321105612 Rises=F Damp=F DIIS: error= 1.85D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.17010509459286 IErMin= 2 ErrMin= 1.85D-03 ErrMax= 1.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 2.08D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02 Coeff-Com: 0.142D+00 0.858D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.139D+00 0.861D+00 Gap= 0.410 Goal= None Shift= 0.000 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=5.72D-05 MaxDP=7.85D-04 DE=-3.21D-04 OVMax= 5.81D-03 Cycle 3 Pass 0 IDiag 1: E= -1.17014565577139 Delta-E= -0.000040561179 Rises=F Damp=F DIIS: error= 3.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.17014565577139 IErMin= 3 ErrMin= 3.41D-04 ErrMax= 3.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-06 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03 Coeff-Com: -0.901D-02 0.141D+00 0.868D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.898D-02 0.141D+00 0.868D+00 Gap= 0.409 Goal= None Shift= 0.000 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=9.34D-06 MaxDP=1.26D-04 DE=-4.06D-05 OVMax= 9.45D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.17014521652725 Delta-E= 0.000000439244 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.17014521652725 IErMin= 1 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 3.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.409 Goal= None Shift= 0.000 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=9.34D-06 MaxDP=1.26D-04 DE= 4.39D-07 OVMax= 6.56D-06 Cycle 5 Pass 1 IDiag 1: E= -1.17014521668333 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.17014521668333 IErMin= 2 ErrMin= 5.38D-07 ErrMax= 5.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 3.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.102D+01 Coeff: -0.184D-01 0.102D+01 Gap= 0.409 Goal= None Shift= 0.000 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=3.31D-07 DE=-1.56D-10 OVMax= 2.06D-06 Cycle 6 Pass 1 IDiag 1: E= -1.17014521668658 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.17014521668658 IErMin= 3 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-02 0.275D+00 0.732D+00 Coeff: -0.679D-02 0.275D+00 0.732D+00 Gap= 0.409 Goal= None Shift= 0.000 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=5.90D-09 MaxDP=8.02D-08 DE=-3.25D-12 OVMax= 6.03D-07 SCF Done: E(UB-LYP) = -1.17014521669 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0272 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.139211394874D+00 PE=-3.630174234697D+00 EE= 6.152480116826D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 13:59:20 2021, MaxMem= 33554432 cpu: 0.8 (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 0.89913556D+02 **** Warning!!: The largest beta MO coefficient is 0.89913556D+02 Leave Link 801 at Wed Jan 20 13:59:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 9.816330805148654 Root 2 : 12.209663289861470 Root 3 : 12.861176993360230 Root 4 : 14.737345690273130 Root 5 : 16.778828235268950 Root 6 : 16.778828235276640 Root 7 : 17.914100873012000 Root 8 : 19.590690588066420 Root 9 : 19.590690588079030 Root 10 : 22.019435275376910 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.007567701571934 Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.013144690436910 Root 8 not converged, maximum delta is 0.002847050892773 Root 9 not converged, maximum delta is 0.002847050892784 Root 10 not converged, maximum delta is 0.022384865095415 Excitation Energies [eV] at current iteration: Root 1 : 9.813853987398852 Change is -0.002476817749802 Root 2 : 12.185080251106390 Change is -0.024583038755082 Root 3 : 12.856905127332380 Change is -0.004271866027848 Root 4 : 14.730127908715400 Change is -0.007217781557733 Root 5 : 16.778686498471780 Change is -0.000141736797173 Root 6 : 16.778686498479470 Change is -0.000141736797164 Root 7 : 17.781935270359770 Change is -0.132165602652230 Root 8 : 19.590574148262740 Change is -0.000116439803682 Root 9 : 19.590574148275220 Change is -0.000116439803806 Root 10 : 21.640734934140610 Change is -0.378700341236292 Iteration 3 Dimension 25 NMult 20 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.007259021029706 Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.001289965688358 Root 6 not converged, maximum delta is 0.001289965688348 Root 7 not converged, maximum delta is 0.012109865868959 Root 8 not converged, maximum delta is 0.002546321574072 Root 9 not converged, maximum delta is 0.002546321574058 Root 10 not converged, maximum delta is 0.054448342207402 Excitation Energies [eV] at current iteration: Root 1 : 9.813843896381513 Change is -0.000010091017340 Root 2 : 12.166393905918460 Change is -0.018686345187931 Root 3 : 12.856905127332380 Change is 0.000000000000000 Root 4 : 14.730127908715500 Change is 0.000000000000100 Root 5 : 16.778686313619990 Change is -0.000000184851790 Root 6 : 16.778686313627630 Change is -0.000000184851838 Root 7 : 17.714390654378480 Change is -0.067544615981289 Root 8 : 19.590555687180750 Change is -0.000018461081987 Root 9 : 19.590555687193280 Change is -0.000018461081938 Root 10 : 21.243207698581270 Change is -0.397527235559349 Iteration 4 Dimension 32 NMult 25 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 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 0.050229974166425 Root 6 not converged, maximum delta is 0.050229974166431 Root 7 not converged, maximum delta is 0.006049971817368 Root 8 not converged, maximum delta is 0.401548697033233 Root 9 not converged, maximum delta is 0.401548697033215 Root 10 not converged, maximum delta is 0.004157930840114 Excitation Energies [eV] at current iteration: Root 1 : 9.813822119738143 Change is -0.000021776643370 Root 2 : 12.165600470034470 Change is -0.000793435883984 Root 3 : 12.856905127332340 Change is -0.000000000000038 Root 4 : 14.730127908716280 Change is 0.000000000000782 Root 5 : 16.778651553416860 Change is -0.000034760203132 Root 6 : 16.778651553424430 Change is -0.000034760203202 Root 7 : 17.693974475425260 Change is -0.020416178953223 Root 8 : 19.590552888101500 Change is -0.000002799079254 Root 9 : 19.590552888103880 Change is -0.000002799089402 Root 10 : 21.225355256398990 Change is -0.017852442182276 Iteration 5 Dimension 38 NMult 32 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 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 0.105372320847771 Root 6 not converged, maximum delta is 0.105372320847769 Root 7 not converged, maximum delta is 0.004300440747908 Root 8 not converged, maximum delta is 0.062759294741640 Root 9 not converged, maximum delta is 0.062759294741646 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 9.813797512090746 Change is -0.000024607647398 Root 2 : 12.165565584521220 Change is -0.000034885513251 Root 3 : 12.856905127332380 Change is 0.000000000000044 Root 4 : 14.730127908714440 Change is -0.000000000001843 Root 5 : 16.778645355975120 Change is -0.000006197441736 Root 6 : 16.778645355982720 Change is -0.000006197441714 Root 7 : 17.685963011182880 Change is -0.008011464242372 Root 8 : 19.590552758212040 Change is -0.000000129889457 Root 9 : 19.590552758217230 Change is -0.000000129886648 Root 10 : 21.223785935751560 Change is -0.001569320647431 Iteration 6 Dimension 43 NMult 38 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 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 0.323624565085256 Root 6 not converged, maximum delta is 0.323624565085457 Root 7 not converged, maximum delta is 0.001434545532813 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 9.813786503066559 Change is -0.000011009024186 Root 2 : 12.165565584521320 Change is 0.000000000000095 Root 3 : 12.856905127332360 Change is -0.000000000000020 Root 4 : 14.730127908716120 Change is 0.000000000001680 Root 5 : 16.778644886207510 Change is -0.000000469767609 Root 6 : 16.778644886209910 Change is -0.000000469772812 Root 7 : 17.684369410905550 Change is -0.001593600277335 Root 8 : 19.590552745696830 Change is -0.000000012515213 Root 9 : 19.590552745703950 Change is -0.000000012513283 Root 10 : 21.223785935751930 Change is 0.000000000000375 Iteration 7 Dimension 46 NMult 43 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 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 0.262179131715698 Root 6 not converged, maximum delta is 0.262179131715904 Root 7 has converged. New state 8 was old state 9 Root 8 not converged, maximum delta is 0.375294417031423 New state 9 was old state 8 Root 9 not converged, maximum delta is 0.375294417031629 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 9.813778555177707 Change is -0.000007947888852 Root 2 : 12.165565584521320 Change is 0.000000000000006 Root 3 : 12.856905127332380 Change is 0.000000000000014 Root 4 : 14.730127908715530 Change is -0.000000000000589 Root 5 : 16.778644883089730 Change is -0.000000003117787 Root 6 : 16.778644883097430 Change is -0.000000003112476 Root 7 : 17.684107902330640 Change is -0.000261508574914 Root 8 : 19.590552745680240 Change is -0.000000000023712 Root 9 : 19.590552745689100 Change is -0.000000000007728 Root 10 : 21.223785935751830 Change is -0.000000000000097 Iteration 8 Dimension 50 NMult 46 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 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 0.321537731319224 Root 6 not converged, maximum delta is 0.321537731319227 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 9.813778555176459 Change is -0.000000000001248 Root 2 : 12.165565584521280 Change is -0.000000000000041 Root 3 : 12.856905127331960 Change is -0.000000000000415 Root 4 : 14.730127908714750 Change is -0.000000000000776 Root 5 : 16.778644883056650 Change is -0.000000000033078 Root 6 : 16.778644883059880 Change is -0.000000000037552 Root 7 : 17.684107902331810 Change is 0.000000000001169 Root 8 : 19.590552743864890 Change is -0.000000001815349 Root 9 : 19.590552743873870 Change is -0.000000001815234 Root 10 : 21.223785935751980 Change is 0.000000000000139 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.007 Y2= 0.007 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.004 Y2= 0.004 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.007 Y2= 0.007 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.1389 1.2970 0.3866 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.9575 0.6412 0.0000 1.3279 0.6374 9 -0.6412 0.9575 0.0000 1.3279 0.6374 10 0.0000 0.0000 0.6927 0.4798 0.2495 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5080 0.2580 0.3848 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.6190 -0.4145 0.0000 0.5549 0.5138 9 0.4145 -0.6190 0.0000 0.5549 0.5138 10 0.0000 0.0000 -0.5412 0.2929 0.2504 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.2937 -0.4386 0.0000 9 0.4386 0.2937 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 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.7199 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7199 -0.7199 -0.6311 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 -0.4386 -0.2937 9 0.0000 0.0000 0.0000 0.0000 0.2937 -0.4386 10 0.0000 0.0000 -0.7671 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 0.0000 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 -198.8799 198.8799 0.0000 0.0000 9 198.8799 -198.8799 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5785 0.5785 0.3857 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.5927 -0.2657 0.0000 0.8584 0.5723 9 -0.2657 -0.5927 0.0000 0.8584 0.5723 10 0.0000 0.0000 -0.3749 0.3749 0.2499 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 9.8138 eV 126.34 nm f=0.0000 =2.000 1A -> 2A -0.69910 1A -> 6A 0.11927 1B -> 2B 0.69910 1B -> 6B -0.11927 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.809495475185 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 12.1656 eV 101.91 nm f=0.3866 =0.000 1A -> 2A 0.69586 1A -> 6A 0.13124 1B -> 2B 0.69586 1B -> 6B 0.13124 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.8569 eV 96.43 nm f=0.0000 =2.000 1A -> 3A 0.70657 1B -> 3B -0.70657 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.7301 eV 84.17 nm f=0.0000 =0.000 1A -> 3A 0.70542 1B -> 3B 0.70542 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 16.7786 eV 73.89 nm f=0.0000 =2.000 1A -> 4A -0.53482 1A -> 5A 0.46290 1B -> 4B 0.53513 1B -> 5B -0.46255 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 16.7786 eV 73.89 nm f=0.0000 =2.000 1A -> 4A -0.46290 1A -> 5A -0.53482 1B -> 4B 0.46255 1B -> 5B 0.53513 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 17.6841 eV 70.11 nm f=0.0000 =2.000 1A -> 2A 0.11706 1A -> 6A 0.69710 1B -> 2B -0.11706 1B -> 6B -0.69710 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 19.5906 eV 63.29 nm f=0.6374 =0.000 1A -> 4A 0.11556 1A -> 5A 0.69760 1B -> 4B 0.11509 1B -> 5B 0.69768 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 19.5906 eV 63.29 nm f=0.6374 =0.000 1A -> 4A 0.69760 1A -> 5A -0.11556 1B -> 4B 0.69768 1B -> 5B -0.11509 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 21.2238 eV 58.42 nm f=0.2495 =0.000 1A -> 2A 0.13252 1A -> 6A -0.69416 1B -> 2B 0.13252 1B -> 6B -0.69416 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 13:59:30 2021, MaxMem= 33554432 cpu: 10.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 6 1.511781 Leave Link 108 at Wed Jan 20 13:59:30 2021, 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 Wed Jan 20 13:59:30 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 13:59:30 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 13:59:31 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 13:59:31 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 13:59:31 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.18395429093601 Leave Link 401 at Wed Jan 20 13:59:31 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.16815836856372 DIIS: error= 5.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16815836856372 IErMin= 1 ErrMin= 5.85D-03 ErrMax= 5.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-03 BMatP= 1.67D-03 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.334 Goal= None Shift= 0.000 Gap= 2.334 Goal= None Shift= 0.000 GapD= 2.334 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.48D-04 MaxDP=2.23D-03 OVMax= 1.55D-02 Cycle 2 Pass 0 IDiag 1: E= -1.16843441882835 Delta-E= -0.000276050265 Rises=F Damp=F DIIS: error= 1.63D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.16843441882835 IErMin= 2 ErrMin= 1.63D-03 ErrMax= 1.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-05 BMatP= 1.67D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 Coeff-Com: 0.143D+00 0.857D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.140D+00 0.860D+00 Gap= 0.391 Goal= None Shift= 0.000 Gap= 0.391 Goal= None Shift= 0.000 RMSDP=5.45D-05 MaxDP=7.86D-04 DE=-2.76D-04 OVMax= 5.34D-03 Cycle 3 Pass 0 IDiag 1: E= -1.16846816627110 Delta-E= -0.000033747443 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.16846816627110 IErMin= 3 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 8.03D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: -0.888D-02 0.137D+00 0.872D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.886D-02 0.136D+00 0.873D+00 Gap= 0.391 Goal= None Shift= 0.000 Gap= 0.391 Goal= None Shift= 0.000 RMSDP=8.63D-06 MaxDP=1.22D-04 DE=-3.37D-05 OVMax= 8.42D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.16846797255594 Delta-E= 0.000000193715 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16846797255594 IErMin= 1 ErrMin= 4.08D-06 ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-10 BMatP= 8.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.391 Goal= None Shift= 0.000 Gap= 0.391 Goal= None Shift= 0.000 RMSDP=8.63D-06 MaxDP=1.22D-04 DE= 1.94D-07 OVMax= 5.46D-06 Cycle 5 Pass 1 IDiag 1: E= -1.16846797262650 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 4.46D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.16846797262650 IErMin= 2 ErrMin= 4.46D-07 ErrMax= 4.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-12 BMatP= 8.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-02 0.101D+01 Coeff: -0.624D-02 0.101D+01 Gap= 0.391 Goal= None Shift= 0.000 Gap= 0.391 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=2.58D-07 DE=-7.06D-11 OVMax= 1.74D-06 Cycle 6 Pass 1 IDiag 1: E= -1.16846797262886 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.16846797262886 IErMin= 3 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-13 BMatP= 7.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-02 0.262D+00 0.745D+00 Coeff: -0.730D-02 0.262D+00 0.745D+00 Gap= 0.391 Goal= None Shift= 0.000 Gap= 0.391 Goal= None Shift= 0.000 RMSDP=4.98D-09 MaxDP=7.10D-08 DE=-2.36D-12 OVMax= 4.90D-07 SCF Done: E(UB-LYP) = -1.16846797263 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0671 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.095034624725D+00 PE=-3.522800565216D+00 EE= 5.978264571244D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 13:59:32 2021, MaxMem= 33554432 cpu: 0.8 (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 0.81781325D+02 **** Warning!!: The largest beta MO coefficient is 0.81781325D+02 Leave Link 801 at Wed Jan 20 13:59:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 9.176913704063409 Root 2 : 11.845255848816980 Root 3 : 12.676477776141170 Root 4 : 14.555978044954870 Root 5 : 16.465914744737160 Root 6 : 16.465914744743820 Root 7 : 17.238588317005220 Root 8 : 19.283382952408500 Root 9 : 19.283382952421560 Root 10 : 21.122083915407840 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.002686119135987 Root 2 not converged, maximum delta is 0.006404136949044 Root 3 not converged, maximum delta is 0.002253174520594 Root 4 not converged, maximum delta is 0.001721985259035 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.013405687889730 Root 8 not converged, maximum delta is 0.003971360325901 Root 9 not converged, maximum delta is 0.003971360325908 Root 10 not converged, maximum delta is 0.022401964888253 Excitation Energies [eV] at current iteration: Root 1 : 9.172935942689415 Change is -0.003977761373993 Root 2 : 11.825542809897340 Change is -0.019713038919641 Root 3 : 12.669565847469500 Change is -0.006911928671673 Root 4 : 14.547446961133060 Change is -0.008531083821807 Root 5 : 16.465784241894260 Change is -0.000130502842899 Root 6 : 16.465784241900940 Change is -0.000130502842881 Root 7 : 17.133406877561440 Change is -0.105181439443782 Root 8 : 19.283190048180750 Change is -0.000192904227746 Root 9 : 19.283190048194040 Change is -0.000192904227528 Root 10 : 20.807219182395260 Change is -0.314864733012574 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.003708654190315 Root 3 not converged, maximum delta is 0.001290732836687 Root 4 has converged. Root 5 not converged, maximum delta is 0.366462813006166 Root 6 not converged, maximum delta is 0.366462813006189 Root 7 not converged, maximum delta is 0.008858072297520 Root 8 not converged, maximum delta is 0.190628751024349 Root 9 not converged, maximum delta is 0.190628751024340 Root 10 not converged, maximum delta is 0.027772655328435 Excitation Energies [eV] at current iteration: Root 1 : 9.172300284820075 Change is -0.000635657869341 Root 2 : 11.817122816771640 Change is -0.008419993125698 Root 3 : 12.668071658179860 Change is -0.001494189289645 Root 4 : 14.545692733589630 Change is -0.001754227543436 Root 5 : 16.465783886186390 Change is -0.000000355707866 Root 6 : 16.465783886187780 Change is -0.000000355713165 Root 7 : 17.089580825564800 Change is -0.043826051996640 Root 8 : 19.283166125425550 Change is -0.000023922755203 Root 9 : 19.283166125435770 Change is -0.000023922758270 Root 10 : 20.637514363804450 Change is -0.169704818590816 Iteration 4 Dimension 36 NMult 28 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001092987426660 Root 3 has converged. Root 4 has converged. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.127939962590823 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.127939962590816 Root 7 not converged, maximum delta is 0.004440911131343 Root 8 not converged, maximum delta is 0.189746287398628 Root 9 not converged, maximum delta is 0.189746287398614 Root 10 not converged, maximum delta is 0.011700751655416 Excitation Energies [eV] at current iteration: Root 1 : 9.172292956083538 Change is -0.000007328736537 Root 2 : 11.815103512302580 Change is -0.002019304469052 Root 3 : 12.667645517903580 Change is -0.000426140276279 Root 4 : 14.545692733589370 Change is -0.000000000000254 Root 5 : 16.465749686850050 Change is -0.000034199337731 Root 6 : 16.465749686851240 Change is -0.000034199335154 Root 7 : 17.070788223471540 Change is -0.018792602093262 Root 8 : 19.283161893483920 Change is -0.000004231941635 Root 9 : 19.283161893497000 Change is -0.000004231938768 Root 10 : 20.588787366500750 Change is -0.048726997303695 Iteration 5 Dimension 43 NMult 36 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 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 0.179237352494274 Root 6 not converged, maximum delta is 0.179237352494274 Root 7 not converged, maximum delta is 0.002012068840880 Root 8 not converged, maximum delta is 0.516092780858194 Root 9 not converged, maximum delta is 0.516092780858168 Root 10 not converged, maximum delta is 0.004190273713002 Excitation Energies [eV] at current iteration: Root 1 : 9.172234718718398 Change is -0.000058237365139 Root 2 : 11.814743511042980 Change is -0.000360001259606 Root 3 : 12.667645517903550 Change is -0.000000000000026 Root 4 : 14.545692733589570 Change is 0.000000000000196 Root 5 : 16.465743128742070 Change is -0.000006558107982 Root 6 : 16.465743128746450 Change is -0.000006558104795 Root 7 : 17.067336382419160 Change is -0.003451841052379 Root 8 : 19.283161782156140 Change is -0.000000111327783 Root 9 : 19.283161782157260 Change is -0.000000111339734 Root 10 : 20.579858679016380 Change is -0.008928687484378 Iteration 6 Dimension 49 NMult 43 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 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 0.058424540571503 Root 6 not converged, maximum delta is 0.058424540571497 Root 7 not converged, maximum delta is 0.001163312328850 Root 8 not converged, maximum delta is 0.213563073580075 Root 9 not converged, maximum delta is 0.213563073580077 Root 10 not converged, maximum delta is 0.003901128658958 Excitation Energies [eV] at current iteration: Root 1 : 9.172155316805860 Change is -0.000079401912540 Root 2 : 11.814665890150320 Change is -0.000077620892659 Root 3 : 12.667645517903570 Change is 0.000000000000012 Root 4 : 14.545692733589890 Change is 0.000000000000317 Root 5 : 16.465742348761070 Change is -0.000000779980991 Root 6 : 16.465742348764450 Change is -0.000000779981994 Root 7 : 17.066432022084350 Change is -0.000904360334814 Root 8 : 19.283161768232330 Change is -0.000000013923800 Root 9 : 19.283161768240800 Change is -0.000000013916465 Root 10 : 20.578288605072280 Change is -0.001570073944092 Iteration 7 Dimension 55 NMult 49 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 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 0.035132711222602 Root 6 not converged, maximum delta is 0.035132711222452 Root 7 has converged. Root 8 not converged, maximum delta is 0.251700229513518 Root 9 not converged, maximum delta is 0.251700229513545 Root 10 not converged, maximum delta is 0.001416075457779 Excitation Energies [eV] at current iteration: Root 1 : 9.172135304576884 Change is -0.000020012228976 Root 2 : 11.814649384605770 Change is -0.000016505544554 Root 3 : 12.667645517903560 Change is -0.000000000000006 Root 4 : 14.545692733589920 Change is 0.000000000000030 Root 5 : 16.465742343158130 Change is -0.000000005602947 Root 6 : 16.465742343162090 Change is -0.000000005602355 Root 7 : 17.066294176647500 Change is -0.000137845436842 Root 8 : 19.283161766523770 Change is -0.000000001708563 Root 9 : 19.283161766536760 Change is -0.000000001704041 Root 10 : 20.578021192279840 Change is -0.000267412792445 Iteration 8 Dimension 58 NMult 55 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 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 0.101573292329140 Root 6 not converged, maximum delta is 0.101573292328989 Root 7 has converged. Root 8 not converged, maximum delta is 0.062747089148942 Root 9 not converged, maximum delta is 0.062747089148975 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 9.172135304576910 Change is 0.000000000000027 Root 2 : 11.814644178415720 Change is -0.000005206190044 Root 3 : 12.667645517903560 Change is 0.000000000000000 Root 4 : 14.545692733589120 Change is -0.000000000000804 Root 5 : 16.465742341498170 Change is -0.000000001659960 Root 6 : 16.465742341500540 Change is -0.000000001661559 Root 7 : 17.066294176647540 Change is 0.000000000000036 Root 8 : 19.283161766510860 Change is -0.000000000012909 Root 9 : 19.283161766523330 Change is -0.000000000013426 Root 10 : 20.577966488632970 Change is -0.000054703646863 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.010 Y2= 0.010 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.005 Y2= 0.005 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.008 Y2= 0.008 X2-Y2-1= 2.66D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.1885 1.4126 0.4089 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.1696 0.0597 0.0000 1.3716 0.6480 9 -0.0597 1.1696 0.0000 1.3716 0.6480 10 0.0000 0.0000 0.6794 0.4615 0.2327 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5148 0.2650 0.4069 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.7405 -0.0378 0.0000 0.5497 0.5171 9 0.0378 -0.7405 0.0000 0.5497 0.5171 10 0.0000 0.0000 -0.5150 0.2652 0.2338 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0286 -0.5597 0.0000 9 0.5597 0.0286 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 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.7782 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7349 -0.7349 -0.6412 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 -0.5597 -0.0286 9 0.0000 0.0000 0.0000 0.0000 0.0286 -0.5597 10 0.0000 0.0000 -0.7785 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 0.0000 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 -23.6374 23.6374 0.0000 0.0000 9 23.6374 -23.6374 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.6118 0.6118 0.4079 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.8661 -0.0023 0.0000 0.8683 0.5789 9 -0.0023 -0.8661 0.0000 0.8683 0.5789 10 0.0000 0.0000 -0.3498 0.3498 0.2332 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 9.1721 eV 135.17 nm f=0.0000 =2.000 1A -> 2A -0.69887 1A -> 6A 0.12447 1B -> 2B 0.69887 1B -> 6B -0.12447 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.831398187733 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 11.8146 eV 104.94 nm f=0.4089 =0.000 1A -> 2A 0.69385 1A -> 6A 0.14320 1B -> 2B 0.69385 1B -> 6B 0.14320 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.6676 eV 97.87 nm f=0.0000 =2.000 1A -> 3A 0.70662 1B -> 3B -0.70662 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.5457 eV 85.24 nm f=0.0000 =0.000 1A -> 3A 0.70550 1B -> 3B 0.70550 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 16.4657 eV 75.30 nm f=0.0000 =2.000 1A -> 4A -0.18930 1A -> 5A 0.68157 1B -> 4B -0.68156 1B -> 5B 0.18935 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 16.4657 eV 75.30 nm f=0.0000 =2.000 1A -> 4A -0.68157 1A -> 5A -0.18930 1B -> 4B 0.18935 1B -> 5B 0.68156 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 17.0663 eV 72.65 nm f=0.0000 =2.000 1A -> 2A 0.12168 1A -> 6A 0.69640 1B -> 2B -0.12168 1B -> 6B -0.69640 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 19.2832 eV 64.30 nm f=0.6480 =0.000 1A -> 4A 0.18874 1A -> 5A 0.68150 1B -> 4B 0.68151 1B -> 5B 0.18869 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 19.2832 eV 64.30 nm f=0.6480 =0.000 1A -> 4A 0.68150 1A -> 5A -0.18874 1B -> 4B -0.18869 1B -> 5B 0.68151 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 20.5780 eV 60.25 nm f=0.2327 =0.000 1A -> 2A 0.14515 1A -> 6A -0.69205 1B -> 2B 0.14515 1B -> 6B -0.69205 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 13:59:43 2021, MaxMem= 33554432 cpu: 10.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 7 1.606267 Leave Link 108 at Wed Jan 20 13:59:43 2021, 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 Wed Jan 20 13:59:43 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 13:59:43 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 13:59:43 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 13:59:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 13:59:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.17740067130795 Leave Link 401 at Wed Jan 20 13:59:44 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.16424417029283 DIIS: error= 5.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16424417029283 IErMin= 1 ErrMin= 5.30D-03 ErrMax= 5.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.188 Goal= None Shift= 0.000 Gap= 2.188 Goal= None Shift= 0.000 GapD= 2.188 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.42D-04 MaxDP=2.04D-03 OVMax= 1.45D-02 Cycle 2 Pass 0 IDiag 1: E= -1.16448148809322 Delta-E= -0.000237317800 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.16448148809322 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-05 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: 0.143D+00 0.857D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.141D+00 0.859D+00 Gap= 0.373 Goal= None Shift= 0.000 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=5.18D-05 MaxDP=7.82D-04 DE=-2.37D-04 OVMax= 4.91D-03 Cycle 3 Pass 0 IDiag 1: E= -1.16450952114987 Delta-E= -0.000028033057 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.16450952114987 IErMin= 3 ErrMin= 2.46D-04 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 6.41D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: -0.866D-02 0.133D+00 0.876D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.864D-02 0.132D+00 0.876D+00 Gap= 0.373 Goal= None Shift= 0.000 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=1.18D-04 DE=-2.80D-05 OVMax= 7.51D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.16450982173486 Delta-E= -0.000000300585 Rises=F Damp=F DIIS: error= 3.43D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16450982173486 IErMin= 1 ErrMin= 3.43D-06 ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-10 BMatP= 4.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.373 Goal= None Shift= 0.000 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=1.18D-04 DE=-3.01D-07 OVMax= 4.73D-06 Cycle 5 Pass 1 IDiag 1: E= -1.16450982177452 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.16450982177452 IErMin= 2 ErrMin= 3.83D-07 ErrMax= 3.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-12 BMatP= 4.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.954D-02 0.990D+00 Coeff: 0.954D-02 0.990D+00 Gap= 0.373 Goal= None Shift= 0.000 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=2.46D-07 DE=-3.97D-11 OVMax= 1.56D-06 Cycle 6 Pass 1 IDiag 1: E= -1.16450982177647 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.16450982177647 IErMin= 3 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-13 BMatP= 5.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-02 0.247D+00 0.761D+00 Coeff: -0.823D-02 0.247D+00 0.761D+00 Gap= 0.373 Goal= None Shift= 0.000 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=4.39D-09 MaxDP=6.51D-08 DE=-1.95D-12 OVMax= 4.14D-07 SCF Done: E(UB-LYP) = -1.16450982178 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.1029 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.055848462594D+00 PE=-3.424192664184D+00 EE= 5.812729579430D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 13:59:45 2021, MaxMem= 33554432 cpu: 0.8 (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 0.68882176D+02 **** Warning!!: The largest beta MO coefficient is 0.68882176D+02 Leave Link 801 at Wed Jan 20 13:59:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 8.536841105112526 Root 2 : 11.493096983077770 Root 3 : 12.499987496592890 Root 4 : 14.379526840331570 Root 5 : 16.178667040111570 Root 6 : 16.178667040118360 Root 7 : 16.602755579199710 Root 8 : 18.996461407059060 Root 9 : 18.996461407072350 Root 10 : 20.278528833274220 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.001623416526885 Root 2 not converged, maximum delta is 0.004907702972248 Root 3 not converged, maximum delta is 0.001049662332929 Root 4 not converged, maximum delta is 0.001281558212347 Root 5 not converged, maximum delta is 0.003231959243012 Root 6 not converged, maximum delta is 0.003231959243016 Root 7 not converged, maximum delta is 0.009189398396741 Root 8 not converged, maximum delta is 0.002136120789514 Root 9 not converged, maximum delta is 0.002136120789507 Root 10 not converged, maximum delta is 0.026934299074042 Excitation Energies [eV] at current iteration: Root 1 : 8.534528191771804 Change is -0.002312913340722 Root 2 : 11.479887901185100 Change is -0.013209081892673 Root 3 : 12.497211964131250 Change is -0.002775532461643 Root 4 : 14.376566938266490 Change is -0.002959902065084 Root 5 : 16.178526039717910 Change is -0.000141000393671 Root 6 : 16.178526039724700 Change is -0.000141000393656 Root 7 : 16.537777384882370 Change is -0.064978194317336 Root 8 : 18.996147663281890 Change is -0.000313743777175 Root 9 : 18.996147663294970 Change is -0.000313743777381 Root 10 : 20.037769299763550 Change is -0.240759533510667 Iteration 3 Dimension 30 NMult 20 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 1012793 trying DSYEV. Root 1 not converged, maximum delta is 0.001278236501424 Root 2 not converged, maximum delta is 0.001209211714639 Root 3 not converged, maximum delta is 0.002797567085601 Root 4 not converged, maximum delta is 0.001266617535099 Root 5 not converged, maximum delta is 0.001862690891727 Root 6 not converged, maximum delta is 0.001862690891729 Root 7 not converged, maximum delta is 0.008320848489547 Root 8 not converged, maximum delta is 0.003069263517362 Root 9 not converged, maximum delta is 0.003069263517367 Root 10 not converged, maximum delta is 0.011532731721552 Excitation Energies [eV] at current iteration: Root 1 : 8.533652720566359 Change is -0.000875471205446 Root 2 : 11.477274159739740 Change is -0.002613741445355 Root 3 : 12.495561823349440 Change is -0.001650140781808 Root 4 : 14.375252575442190 Change is -0.001314362824298 Root 5 : 16.178489057117450 Change is -0.000036982600452 Root 6 : 16.178489057124270 Change is -0.000036982600431 Root 7 : 16.511268585659210 Change is -0.026508799223163 Root 8 : 18.996109739918870 Change is -0.000037923363014 Root 9 : 18.996109739932130 Change is -0.000037923362839 Root 10 : 19.979637357931870 Change is -0.058131941831687 Iteration 4 Dimension 40 NMult 30 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001488827112126 Root 5 not converged, maximum delta is 0.066511656413219 Root 6 not converged, maximum delta is 0.066511656413214 Root 7 not converged, maximum delta is 0.003241002034351 Root 8 not converged, maximum delta is 0.372179952074944 Root 9 not converged, maximum delta is 0.372179952074936 Root 10 not converged, maximum delta is 0.005157670909975 Excitation Energies [eV] at current iteration: Root 1 : 8.533267403980306 Change is -0.000385316586052 Root 2 : 11.476695520925620 Change is -0.000578638814126 Root 3 : 12.495225392158700 Change is -0.000336431190744 Root 4 : 14.374367571633900 Change is -0.000885003808286 Root 5 : 16.178481675279110 Change is -0.000007381838346 Root 6 : 16.178481675285790 Change is -0.000007381838479 Root 7 : 16.505325488364370 Change is -0.005943097294834 Root 8 : 18.996101903997310 Change is -0.000007835921566 Root 9 : 18.996101904003390 Change is -0.000007835928738 Root 10 : 19.964744340437440 Change is -0.014893017494422 Iteration 5 Dimension 47 NMult 40 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001696375900798 Root 5 not converged, maximum delta is 0.097928699889446 Root 6 not converged, maximum delta is 0.097928699889444 Root 7 not converged, maximum delta is 0.001190055287245 Root 8 not converged, maximum delta is 0.378969430108396 Root 9 not converged, maximum delta is 0.378969430108387 Root 10 not converged, maximum delta is 0.002518673297658 Excitation Energies [eV] at current iteration: Root 1 : 8.533257645930480 Change is -0.000009758049827 Root 2 : 11.476586455697540 Change is -0.000109065228075 Root 3 : 12.495225392158670 Change is -0.000000000000033 Root 4 : 14.373977942496930 Change is -0.000389629136973 Root 5 : 16.178480812367750 Change is -0.000000862911358 Root 6 : 16.178480812374520 Change is -0.000000862911267 Root 7 : 16.504743450205820 Change is -0.000582038158557 Root 8 : 18.996101725697400 Change is -0.000000178299904 Root 9 : 18.996101725710600 Change is -0.000000178292798 Root 10 : 19.961781162342810 Change is -0.002963178094633 Iteration 6 Dimension 54 NMult 47 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 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 0.236011254632303 Root 6 not converged, maximum delta is 0.236011254632125 Root 7 not converged, maximum delta is 0.001862021262523 Root 8 not converged, maximum delta is 0.438980100707273 Root 9 not converged, maximum delta is 0.438980100707473 Root 10 not converged, maximum delta is 0.001622251561070 Excitation Energies [eV] at current iteration: Root 1 : 8.533252613948440 Change is -0.000005031982040 Root 2 : 11.476576123696320 Change is -0.000010332001225 Root 3 : 12.495225392158610 Change is -0.000000000000059 Root 4 : 14.373923310546450 Change is -0.000054631950480 Root 5 : 16.178480788738570 Change is -0.000000023629182 Root 6 : 16.178480788744260 Change is -0.000000023630264 Root 7 : 16.504495659504080 Change is -0.000247790701741 Root 8 : 18.996101716220120 Change is -0.000000009477285 Root 9 : 18.996101716223740 Change is -0.000000009486850 Root 10 : 19.961316764932260 Change is -0.000464397410553 Iteration 7 Dimension 60 NMult 54 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 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 0.089078285966055 Root 6 not converged, maximum delta is 0.089078285965868 Root 7 has converged. Root 8 not converged, maximum delta is 0.351092284054699 Root 9 not converged, maximum delta is 0.351092284054906 Root 10 not converged, maximum delta is 0.001031381347429 Excitation Energies [eV] at current iteration: Root 1 : 8.533252266564505 Change is -0.000000347383934 Root 2 : 11.476568687024230 Change is -0.000007436672089 Root 3 : 12.495225392158630 Change is 0.000000000000027 Root 4 : 14.373923310546720 Change is 0.000000000000272 Root 5 : 16.178480787054020 Change is -0.000000001684543 Root 6 : 16.178480787060470 Change is -0.000000001683791 Root 7 : 16.504494001760120 Change is -0.000001657743955 Root 8 : 18.996101715068410 Change is -0.000000001151714 Root 9 : 18.996101715081350 Change is -0.000000001142391 Root 10 : 19.961152000386890 Change is -0.000164764545374 Iteration 8 Dimension 61 NMult 60 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 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 0.184358962833527 Root 6 not converged, maximum delta is 0.184358962833460 Root 7 has converged. Root 8 not converged, maximum delta is 0.156556138714863 Root 9 not converged, maximum delta is 0.156556138715022 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 8.533252266563821 Change is -0.000000000000684 Root 2 : 11.476557517965600 Change is -0.000011169058624 Root 3 : 12.495225392158700 Change is 0.000000000000065 Root 4 : 14.373923310546290 Change is -0.000000000000432 Root 5 : 16.178480787055030 Change is 0.000000000001006 Root 6 : 16.178480787059440 Change is -0.000000000001027 Root 7 : 16.504494001760160 Change is 0.000000000000045 Root 8 : 18.996101715068430 Change is 0.000000000000021 Root 9 : 18.996101715081200 Change is -0.000000000000157 Root 10 : 19.961115395053700 Change is -0.000036605333184 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.012 Y2= 0.012 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.006 Y2= 0.006 X2-Y2-1=-1.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.009 Y2= 0.009 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.2379 1.5323 0.4308 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.1821 -0.1268 0.0000 1.4134 0.6578 9 0.1268 1.1821 0.0000 1.4134 0.6578 10 0.0000 0.0000 0.6619 0.4381 0.2142 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5207 0.2712 0.4286 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.7335 0.0787 0.0000 0.5442 0.5197 9 -0.0787 -0.7335 0.0000 0.5442 0.5197 10 0.0000 0.0000 -0.4870 0.2372 0.2155 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 -0.0632 -0.5891 0.0000 9 0.5891 -0.0632 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 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8364 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7457 -0.7457 -0.6582 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 -0.5891 0.0632 9 0.0000 0.0000 0.0000 0.0000 -0.0632 -0.5891 10 0.0000 0.0000 -0.7822 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 0.0000 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 52.8416 -52.8416 0.0000 0.0000 9 -52.8416 52.8416 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.6446 0.6446 0.4297 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.8671 -0.0100 0.0000 0.8770 0.5847 9 -0.0100 -0.8671 0.0000 0.8770 0.5847 10 0.0000 0.0000 -0.3223 0.3223 0.2149 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 8.5333 eV 145.30 nm f=0.0000 =2.000 1A -> 2A -0.69910 1A -> 6A 0.12811 1B -> 2B 0.69910 1B -> 6B -0.12811 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.850918557535 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 11.4766 eV 108.03 nm f=0.4308 =0.000 1A -> 2A 0.69184 1A -> 6A 0.15463 1B -> 2B 0.69184 1B -> 6B 0.15463 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.4952 eV 99.23 nm f=0.0000 =2.000 1A -> 3A 0.70667 1B -> 3B -0.70667 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.3739 eV 86.26 nm f=0.0000 =0.000 1A -> 3A 0.70563 1B -> 3B 0.70563 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 16.1785 eV 76.64 nm f=0.0000 =2.000 1A -> 4A -0.24715 1A -> 5A 0.66284 1B -> 4B 0.24725 1B -> 5B -0.66280 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 16.1785 eV 76.64 nm f=0.0000 =2.000 1A -> 4A -0.66284 1A -> 5A -0.24715 1B -> 4B 0.66280 1B -> 5B 0.24725 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 16.5045 eV 75.12 nm f=0.0000 =2.000 1A -> 2A 0.12459 1A -> 6A 0.69600 1B -> 2B -0.12459 1B -> 6B -0.69600 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 18.9961 eV 65.27 nm f=0.6578 =0.000 1A -> 4A -0.11172 1A -> 5A 0.69831 1B -> 4B -0.11183 1B -> 5B 0.69829 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 18.9961 eV 65.27 nm f=0.6578 =0.000 1A -> 4A 0.69831 1A -> 5A 0.11172 1B -> 4B 0.69829 1B -> 5B 0.11183 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 19.9611 eV 62.11 nm f=0.2142 =0.000 1A -> 2A 0.15739 1A -> 6A -0.68983 1B -> 2B 0.15739 1B -> 6B -0.68983 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 13:59:57 2021, MaxMem= 33554432 cpu: 10.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 8 1.700754 Leave Link 108 at Wed Jan 20 13:59:57 2021, 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 Wed Jan 20 13:59:57 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 13:59:57 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 13:59:57 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 13:59:57 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 13:59:58 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.16965660282540 Leave Link 401 at Wed Jan 20 13:59:58 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.15868509192053 DIIS: error= 4.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.15868509192053 IErMin= 1 ErrMin= 4.84D-03 ErrMax= 4.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.063 Goal= None Shift= 0.000 Gap= 2.063 Goal= None Shift= 0.000 GapD= 2.063 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.36D-04 MaxDP=1.97D-03 OVMax= 1.36D-02 Cycle 2 Pass 0 IDiag 1: E= -1.15888920623700 Delta-E= -0.000204114316 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.15888920623700 IErMin= 2 ErrMin= 1.24D-03 ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-05 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: 0.142D+00 0.858D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.140D+00 0.860D+00 Gap= 0.355 Goal= None Shift= 0.000 Gap= 0.355 Goal= None Shift= 0.000 RMSDP=4.93D-05 MaxDP=7.73D-04 DE=-2.04D-04 OVMax= 4.51D-03 Cycle 3 Pass 0 IDiag 1: E= -1.15891243878668 Delta-E= -0.000023232550 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.15891243878668 IErMin= 3 ErrMin= 2.10D-04 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 5.11D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: -0.836D-02 0.129D+00 0.879D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.834D-02 0.129D+00 0.879D+00 Gap= 0.355 Goal= None Shift= 0.000 Gap= 0.355 Goal= None Shift= 0.000 RMSDP=7.36D-06 MaxDP=1.14D-04 DE=-2.32D-05 OVMax= 6.71D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.15891264629309 Delta-E= -0.000000207506 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.15891264629309 IErMin= 1 ErrMin= 1.69D-06 ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.355 Goal= None Shift= 0.000 Gap= 0.355 Goal= None Shift= 0.000 RMSDP=7.36D-06 MaxDP=1.14D-04 DE=-2.08D-07 OVMax= 3.52D-06 Cycle 5 Pass 1 IDiag 1: E= -1.15891264630936 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.15891264630936 IErMin= 2 ErrMin= 2.69D-07 ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-01 0.962D+00 Coeff: 0.381D-01 0.962D+00 Gap= 0.355 Goal= None Shift= 0.000 Gap= 0.355 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.91D-07 DE=-1.63D-11 OVMax= 1.13D-06 Cycle 6 Pass 1 IDiag 1: E= -1.15891264631046 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.70D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.15891264631046 IErMin= 3 ErrMin= 8.70D-08 ErrMax= 8.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-13 BMatP= 2.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-02 0.220D+00 0.789D+00 Coeff: -0.930D-02 0.220D+00 0.789D+00 Gap= 0.355 Goal= None Shift= 0.000 Gap= 0.355 Goal= None Shift= 0.000 RMSDP=2.96D-09 MaxDP=4.58D-08 DE=-1.09D-12 OVMax= 2.70D-07 SCF Done: E(UB-LYP) = -1.15891264631 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.1350 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.021081780083D+00 PE=-3.333492123568D+00 EE= 5.655230209640D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:00:00 2021, MaxMem= 33554432 cpu: 0.8 (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 0.54269133D+02 **** Warning!!: The largest beta MO coefficient is 0.54269133D+02 Leave Link 801 at Wed Jan 20 14:00:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 7.903861099207395 Root 2 : 11.158689014924180 Root 3 : 12.340424955972510 Root 4 : 14.217778921922780 Root 5 : 15.915216228387420 Root 6 : 15.915216228395000 Root 7 : 16.051534664814100 Root 8 : 18.728093120515170 Root 9 : 18.728093120529300 Root 10 : 19.551267800688660 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.001606721570509 Root 2 not converged, maximum delta is 0.002166704012143 Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.007730722905474 Root 8 not converged, maximum delta is 0.001031762672121 Root 9 not converged, maximum delta is 0.001031762672125 Root 10 not converged, maximum delta is 0.008240060928167 Excitation Energies [eV] at current iteration: Root 1 : 7.901779982574979 Change is -0.002081116632415 Root 2 : 11.152420141077250 Change is -0.006268873846929 Root 3 : 12.338959988314880 Change is -0.001464967657633 Root 4 : 14.216170211876060 Change is -0.001608710046720 Root 5 : 15.914889851293580 Change is -0.000326377093841 Root 6 : 15.914889851301160 Change is -0.000326377093841 Root 7 : 16.008878452594140 Change is -0.042656212219950 Root 8 : 18.727668700776550 Change is -0.000424419738618 Root 9 : 18.727668700790710 Change is -0.000424419738594 Root 10 : 19.449745149479030 Change is -0.101522651209629 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001482333048150 Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.179627141897763 Root 6 not converged, maximum delta is 0.179627141897767 Root 7 not converged, maximum delta is 0.003605710464303 Root 8 not converged, maximum delta is 0.310878040838846 Root 9 not converged, maximum delta is 0.310878040838830 Root 10 not converged, maximum delta is 0.015912190172717 Excitation Energies [eV] at current iteration: Root 1 : 7.900992948894066 Change is -0.000787033680914 Root 2 : 11.150232289786970 Change is -0.002187851290280 Root 3 : 12.338959988314880 Change is 0.000000000000000 Root 4 : 14.216170211876080 Change is 0.000000000000024 Root 5 : 15.914888044463160 Change is -0.000001806830419 Root 6 : 15.914888044469170 Change is -0.000001806831987 Root 7 : 15.997671782461200 Change is -0.011206670132942 Root 8 : 18.727616030343230 Change is -0.000052670433325 Root 9 : 18.727616030347960 Change is -0.000052670442751 Root 10 : 19.386836691215010 Change is -0.062908458264023 Iteration 4 Dimension 33 NMult 26 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 JSym2X= 0. DSYEVD-2 returned Info= 67 IAlg= 4 N= 33 NDim= 33 NE2= 920721 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.178453371657149 Root 6 not converged, maximum delta is 0.178453371657157 Root 7 not converged, maximum delta is 0.002114750467750 Root 8 not converged, maximum delta is 0.311622854800150 Root 9 not converged, maximum delta is 0.311622854800143 Root 10 not converged, maximum delta is 0.004961241021570 Excitation Energies [eV] at current iteration: Root 1 : 7.900942117665768 Change is -0.000050831228298 Root 2 : 11.149882484027740 Change is -0.000349805759234 Root 3 : 12.338959988314870 Change is -0.000000000000008 Root 4 : 14.216170211876260 Change is 0.000000000000184 Root 5 : 15.914847285037450 Change is -0.000040759425708 Root 6 : 15.914847285045050 Change is -0.000040759424125 Root 7 : 15.995273302578820 Change is -0.002398479882379 Root 8 : 18.727607175647780 Change is -0.000008854695455 Root 9 : 18.727607175661930 Change is -0.000008854686029 Root 10 : 19.375278664068870 Change is -0.011558027146137 Iteration 5 Dimension 39 NMult 33 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. DSYEVD-2 returned Info= 79 IAlg= 4 N= 39 NDim= 39 NE2= 779072 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001147988940533 Root 9 not converged, maximum delta is 0.001147988940535 Root 10 not converged, maximum delta is 0.002067450327964 Excitation Energies [eV] at current iteration: Root 1 : 7.900915997694103 Change is -0.000026119971665 Root 2 : 11.149799985782200 Change is -0.000082498245538 Root 3 : 12.338959988314870 Change is -0.000000000000005 Root 4 : 14.216170211876380 Change is 0.000000000000121 Root 5 : 15.914836465772860 Change is -0.000010819264592 Root 6 : 15.914836465780460 Change is -0.000010819264586 Root 7 : 15.994936291343720 Change is -0.000337011235103 Root 8 : 18.727606885061920 Change is -0.000000290585852 Root 9 : 18.727606885076060 Change is -0.000000290585870 Root 10 : 19.373116193715360 Change is -0.002162470353506 Iteration 6 Dimension 42 NMult 39 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 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 0.200045394297786 Root 6 not converged, maximum delta is 0.200045394297781 Root 7 has converged. Root 8 not converged, maximum delta is 0.144992741251544 Root 9 not converged, maximum delta is 0.144992741251542 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 7.900915997694195 Change is 0.000000000000092 Root 2 : 11.149791806644760 Change is -0.000008179137442 Root 3 : 12.338959988314910 Change is 0.000000000000045 Root 4 : 14.216170211875690 Change is -0.000000000000692 Root 5 : 15.914836412974200 Change is -0.000000052798663 Root 6 : 15.914836412979660 Change is -0.000000052800802 Root 7 : 15.994936291343770 Change is 0.000000000000054 Root 8 : 18.727606865332820 Change is -0.000000019729104 Root 9 : 18.727606865345620 Change is -0.000000019730439 Root 10 : 19.372884197320390 Change is -0.000231996394972 Iteration 7 Dimension 46 NMult 42 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 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 0.362889926014802 Root 6 not converged, maximum delta is 0.362889926014927 Root 7 has converged. Root 8 not converged, maximum delta is 0.002852714789651 Root 9 not converged, maximum delta is 0.002852714789687 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 7.900915997694040 Change is -0.000000000000156 Root 2 : 11.149791806645120 Change is 0.000000000000361 Root 3 : 12.338959988314850 Change is -0.000000000000060 Root 4 : 14.216170211875160 Change is -0.000000000000532 Root 5 : 15.914834993471590 Change is -0.000001419502612 Root 6 : 15.914834993472440 Change is -0.000001419507216 Root 7 : 15.994936291343720 Change is -0.000000000000054 Root 8 : 18.727606864860810 Change is -0.000000000472012 Root 9 : 18.727606864875540 Change is -0.000000000470076 Root 10 : 19.372884197319430 Change is -0.000000000000964 Iteration 8 Dimension 48 NMult 46 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.197882052317830 Root 9 not converged, maximum delta is 0.197882052317833 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 7.900915997694050 Change is 0.000000000000011 Root 2 : 11.149791806645140 Change is 0.000000000000021 Root 3 : 12.338959988314830 Change is -0.000000000000020 Root 4 : 14.216170211873140 Change is -0.000000000002018 Root 5 : 15.914834951209390 Change is -0.000000042262199 Root 6 : 15.914834951209850 Change is -0.000000042262598 Root 7 : 15.994936291343740 Change is 0.000000000000024 Root 8 : 18.727606864849350 Change is -0.000000000011459 Root 9 : 18.727606864860940 Change is -0.000000000014604 Root 10 : 19.372884197319400 Change is -0.000000000000030 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.015 Y2= 0.015 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.008 Y2= 0.008 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.010 Y2= 0.010 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.2866 1.6553 0.4522 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.2047 -0.0433 0.0000 1.4533 0.6668 9 0.0433 1.2047 0.0000 1.4533 0.6668 10 0.0000 0.0000 0.6405 0.4102 0.1947 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5258 0.2764 0.4497 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.7334 0.0264 0.0000 0.5385 0.5216 9 -0.0264 -0.7334 0.0000 0.5385 0.5216 10 0.0000 0.0000 -0.4577 0.2095 0.1962 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 -0.0224 -0.6236 0.0000 9 0.6236 -0.0224 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 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8942 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7609 -0.7609 -0.6658 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 -0.6236 0.0224 9 0.0000 0.0000 0.0000 0.0000 -0.0224 -0.6236 10 0.0000 0.0000 -0.7785 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 0.0000 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 19.0950 -19.0950 0.0000 0.0000 9 -19.0950 19.0950 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.6764 0.6764 0.4510 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.8835 -0.0011 0.0000 0.8847 0.5898 9 -0.0011 -0.8835 0.0000 0.8847 0.5898 10 0.0000 0.0000 -0.2932 0.2932 0.1954 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 7.9009 eV 156.92 nm f=0.0000 =2.000 1A -> 2A -0.69984 1A -> 4A 0.13024 1B -> 2B 0.69984 1B -> 4B -0.13024 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.868559313374 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 11.1498 eV 111.20 nm f=0.4522 =0.000 1A -> 2A 0.68996 1A -> 4A 0.16516 1B -> 2B 0.68996 1B -> 4B 0.16516 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.3390 eV 100.48 nm f=0.0000 =2.000 1A -> 3A 0.70661 1B -> 3B -0.70661 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.2162 eV 87.21 nm f=0.0000 =0.000 1A -> 3A 0.70577 1B -> 3B 0.70577 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 15.9148 eV 77.90 nm f=0.0000 =2.000 1A -> 5A -0.70127 1B -> 6B 0.70129 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 15.9148 eV 77.90 nm f=0.0000 =2.000 1A -> 6A -0.70127 1B -> 5B 0.70129 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 15.9949 eV 77.51 nm f=0.0000 =2.000 1A -> 2A 0.12583 1A -> 4A 0.69591 1B -> 2B -0.12583 1B -> 4B -0.69591 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 18.7276 eV 66.20 nm f=0.6668 =0.000 1A -> 5A -0.39929 1A -> 6A 0.58373 1B -> 5B 0.58363 1B -> 6B -0.39942 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 18.7276 eV 66.20 nm f=0.6668 =0.000 1A -> 5A 0.58373 1A -> 6A 0.39929 1B -> 5B 0.39942 1B -> 6B 0.58363 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 19.3729 eV 64.00 nm f=0.1947 =0.000 1A -> 2A 0.16885 1A -> 4A -0.68762 1B -> 2B 0.16885 1B -> 4B -0.68762 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 14:00:10 2021, MaxMem= 33554432 cpu: 9.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 9 1.795240 Leave Link 108 at Wed Jan 20 14:00:10 2021, 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 Wed Jan 20 14:00:10 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:00:10 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:00:11 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:00:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:00:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.16112941912777 Leave Link 401 at Wed Jan 20 14:00:11 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.15196032417348 DIIS: error= 4.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.15196032417348 IErMin= 1 ErrMin= 4.44D-03 ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-04 BMatP= 9.01D-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= 1.953 Goal= None Shift= 0.000 Gap= 1.953 Goal= None Shift= 0.000 GapD= 1.953 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.31D-04 MaxDP=1.99D-03 OVMax= 1.27D-02 Cycle 2 Pass 0 IDiag 1: E= -1.15213609479228 Delta-E= -0.000175770619 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.15213609479228 IErMin= 2 ErrMin= 1.09D-03 ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 9.01D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: 0.140D+00 0.860D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.139D+00 0.861D+00 Gap= 0.337 Goal= None Shift= 0.000 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=4.69D-05 MaxDP=7.61D-04 DE=-1.76D-04 OVMax= 4.13D-03 Cycle 3 Pass 0 IDiag 1: E= -1.15215530660372 Delta-E= -0.000019211811 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.15215530660372 IErMin= 3 ErrMin= 1.81D-04 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 4.07D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.800D-02 0.127D+00 0.881D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.799D-02 0.127D+00 0.881D+00 Gap= 0.337 Goal= None Shift= 0.000 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=1.09D-04 DE=-1.92D-05 OVMax= 6.02D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.15215591158935 Delta-E= -0.000000604986 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.15215591158935 IErMin= 1 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-11 BMatP= 7.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.337 Goal= None Shift= 0.000 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=1.09D-04 DE=-6.05D-07 OVMax= 2.97D-06 Cycle 5 Pass 1 IDiag 1: E= -1.15215591159914 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.15215591159914 IErMin= 2 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 7.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-01 0.948D+00 Coeff: 0.516D-01 0.948D+00 Gap= 0.337 Goal= None Shift= 0.000 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.68D-07 DE=-9.79D-12 OVMax= 9.37D-07 Cycle 6 Pass 1 IDiag 1: E= -1.15215591159992 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.15215591159992 IErMin= 3 ErrMin= 6.49D-08 ErrMax= 6.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 1.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.202D+00 0.810D+00 Coeff: -0.116D-01 0.202D+00 0.810D+00 Gap= 0.337 Goal= None Shift= 0.000 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.41D-09 MaxDP=3.85D-08 DE=-7.83D-13 OVMax= 2.10D-07 SCF Done: E(UB-LYP) = -1.15215591160 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.1635 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 9.902442218820D-01 PE=-3.249946404466D+00 EE= 5.505176303634D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:00:13 2021, MaxMem= 33554432 cpu: 0.8 (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 0.42232355D+02 **** Warning!!: The largest beta MO coefficient is 0.42232355D+02 Leave Link 801 at Wed Jan 20 14:00:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 5 was old state 7 New state 7 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 7.281877445347853 Root 2 : 10.837850289424410 Root 3 : 12.199470167147420 Root 4 : 14.072125666250990 Root 5 : 15.569033205960050 Root 6 : 15.673314623080900 Root 7 : 15.673314623087850 Root 8 : 18.476614562252640 Root 9 : 18.476614562264610 Root 10 : 18.923792672360170 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.001907802918829 Root 2 not converged, maximum delta is 0.001549368820270 Root 3 not converged, maximum delta is 0.003744241380102 Root 4 not converged, maximum delta is 0.001212780400537 Root 5 not converged, maximum delta is 0.004939501542256 Root 6 not converged, maximum delta is 0.003325404547463 Root 7 not converged, maximum delta is 0.003325404547474 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.012705408430449 Excitation Energies [eV] at current iteration: Root 1 : 7.279252810512537 Change is -0.002624634835316 Root 2 : 10.834090288014400 Change is -0.003760001410007 Root 3 : 12.195464511899290 Change is -0.004005655248124 Root 4 : 14.069821638953700 Change is -0.002304027297289 Root 5 : 15.543616463229500 Change is -0.025416742730545 Root 6 : 15.672984062491210 Change is -0.000330560589697 Root 7 : 15.672984062498300 Change is -0.000330560589549 Root 8 : 18.476159381192530 Change is -0.000455181060100 Root 9 : 18.476159381204650 Change is -0.000455181059967 Root 10 : 18.841286413060470 Change is -0.082506259299700 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 not converged, maximum delta is 0.001252143812147 Root 2 has converged. Root 3 not converged, maximum delta is 0.001328365620320 Root 4 not converged, maximum delta is 0.001001158868996 Root 5 not converged, maximum delta is 0.002940991171208 Root 6 not converged, maximum delta is 0.371919366901892 Root 7 not converged, maximum delta is 0.371919366901907 Root 8 not converged, maximum delta is 0.160170746303730 Root 9 not converged, maximum delta is 0.160170746303726 Root 10 not converged, maximum delta is 0.005195578696700 Excitation Energies [eV] at current iteration: Root 1 : 7.277841178994414 Change is -0.001411631518123 Root 2 : 10.833388422050370 Change is -0.000701865964029 Root 3 : 12.194665263940200 Change is -0.000799247959090 Root 4 : 14.068848677199380 Change is -0.000972961754320 Root 5 : 15.535621017552000 Change is -0.007995445677502 Root 6 : 15.672941233576300 Change is -0.000042828914904 Root 7 : 15.672941233578160 Change is -0.000042828920134 Root 8 : 18.476158327956250 Change is -0.000001053236291 Root 9 : 18.476158327966690 Change is -0.000001053237956 Root 10 : 18.821005660756370 Change is -0.020280752304104 Iteration 4 Dimension 37 NMult 28 NNew 9 CISAX will form 9 AO SS matrices at one time. NMat= 9 NSing= 9 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001065468593240 Root 5 not converged, maximum delta is 0.001564515059201 Root 6 not converged, maximum delta is 0.443946437591331 Root 7 not converged, maximum delta is 0.443946437591347 Root 8 not converged, maximum delta is 0.155617675409753 Root 9 not converged, maximum delta is 0.155617675409746 Root 10 not converged, maximum delta is 0.003691802623451 Excitation Energies [eV] at current iteration: Root 1 : 7.277363748357612 Change is -0.000477430636802 Root 2 : 10.833345010552980 Change is -0.000043411497393 Root 3 : 12.194353273469750 Change is -0.000311990470458 Root 4 : 14.068280424449540 Change is -0.000568252749842 Root 5 : 15.534121158011800 Change is -0.001499859540200 Root 6 : 15.672928402023230 Change is -0.000012831553066 Root 7 : 15.672928402030010 Change is -0.000012831548151 Root 8 : 18.476098033801370 Change is -0.000060294154879 Root 9 : 18.476098033806900 Change is -0.000060294159791 Root 10 : 18.815825932609900 Change is -0.005179728146468 Iteration 5 Dimension 44 NMult 37 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 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 0.001219331009218 Root 6 not converged, maximum delta is 0.212978000207662 Root 7 not converged, maximum delta is 0.212978000207666 Root 8 not converged, maximum delta is 0.002489507633183 Root 9 not converged, maximum delta is 0.002489507633184 Root 10 not converged, maximum delta is 0.001947588303621 Excitation Energies [eV] at current iteration: Root 1 : 7.277358383461477 Change is -0.000005364896135 Root 2 : 10.833294762520280 Change is -0.000050248032697 Root 3 : 12.194353273469690 Change is -0.000000000000054 Root 4 : 14.068150902137920 Change is -0.000129522311621 Root 5 : 15.533669717366930 Change is -0.000451440644876 Root 6 : 15.672926984977880 Change is -0.000001417045360 Root 7 : 15.672926984984120 Change is -0.000001417045889 Root 8 : 18.476088950287540 Change is -0.000009083513829 Root 9 : 18.476088950293180 Change is -0.000009083513717 Root 10 : 18.814790728484270 Change is -0.001035204125629 Iteration 6 Dimension 50 NMult 44 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.294511540209707 Root 7 not converged, maximum delta is 0.294511540209672 New state 8 was old state 9 Root 8 not converged, maximum delta is 0.378126820166101 New state 9 was old state 8 Root 9 not converged, maximum delta is 0.378126820166149 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 7.277358383377138 Change is -0.000000000084339 Root 2 : 10.833245507265340 Change is -0.000049255254944 Root 3 : 12.194353273470060 Change is 0.000000000000372 Root 4 : 14.068150902138220 Change is 0.000000000000305 Root 5 : 15.533600190450950 Change is -0.000069526915971 Root 6 : 15.672926932335300 Change is -0.000000052642579 Root 7 : 15.672926932342260 Change is -0.000000052641863 Root 8 : 18.476088639103410 Change is -0.000000311189767 Root 9 : 18.476088639111200 Change is -0.000000311176336 Root 10 : 18.814628263186320 Change is -0.000162465297955 Iteration 7 Dimension 54 NMult 50 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. DSYEVD-2 returned Info= 109 IAlg= 4 N= 54 NDim= 54 NE2= 562663 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.145580015139640 Root 7 not converged, maximum delta is 0.145580015139606 Root 8 not converged, maximum delta is 0.312354109743876 Root 9 not converged, maximum delta is 0.312354109743901 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 7.277358383377167 Change is 0.000000000000029 Root 2 : 10.833245507263510 Change is -0.000000000001825 Root 3 : 12.194353273469800 Change is -0.000000000000264 Root 4 : 14.068150902137950 Change is -0.000000000000269 Root 5 : 15.533600190450730 Change is -0.000000000000224 Root 6 : 15.672926929891960 Change is -0.000000002443336 Root 7 : 15.672926929899140 Change is -0.000000002443119 Root 8 : 18.476088627255760 Change is -0.000000011847651 Root 9 : 18.476088627267540 Change is -0.000000011843666 Root 10 : 18.814628263184420 Change is -0.000000000001891 Iteration 8 Dimension 56 NMult 54 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.385159975375008 Root 7 not converged, maximum delta is 0.385159975375489 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 7.277358383377150 Change is -0.000000000000017 Root 2 : 10.833245507263490 Change is -0.000000000000027 Root 3 : 12.194353273469790 Change is -0.000000000000006 Root 4 : 14.068150902137950 Change is 0.000000000000000 Root 5 : 15.533600190450740 Change is 0.000000000000006 Root 6 : 15.672926929894880 Change is 0.000000000002924 Root 7 : 15.672926929896500 Change is -0.000000000002640 Root 8 : 18.476088627209480 Change is -0.000000000046280 Root 9 : 18.476088627221770 Change is -0.000000000045760 Root 10 : 18.814628263184410 Change is -0.000000000000012 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.019 Y2= 0.019 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.010 Y2= 0.010 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.004 Y2= 0.004 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.011 Y2= 0.011 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.3344 1.7806 0.4726 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.2159 0.1132 0.0000 1.4913 0.6751 9 -0.1132 1.2159 0.0000 1.4913 0.6751 10 0.0000 0.0000 0.6152 0.3785 0.1745 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5298 0.2807 0.4700 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.7266 -0.0677 0.0000 0.5326 0.5229 9 0.0677 -0.7266 0.0000 0.5326 0.5229 10 0.0000 0.0000 -0.4273 0.1826 0.1761 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0607 -0.6523 0.0000 9 0.6523 0.0607 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 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.9511 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7726 -0.7726 -0.6753 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 -0.6523 -0.0607 9 0.0000 0.0000 0.0000 0.0000 0.0607 -0.6523 10 0.0000 0.0000 -0.7672 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 0.0000 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 -52.2322 52.2322 0.0000 0.0000 9 52.2322 -52.2322 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.7070 0.7070 0.4713 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.8836 -0.0077 0.0000 0.8912 0.5941 9 -0.0077 -0.8836 0.0000 0.8912 0.5941 10 0.0000 0.0000 -0.2629 0.2629 0.1753 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 7.2774 eV 170.37 nm f=0.0000 =2.000 1A -> 2A -0.70108 1A -> 4A 0.13086 1B -> 2B 0.70108 1B -> 4B -0.13086 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.884717900336 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 10.8332 eV 114.45 nm f=0.4726 =0.000 1A -> 2A 0.68834 1A -> 4A 0.17450 1B -> 2B 0.68834 1B -> 4B 0.17450 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.1944 eV 101.67 nm f=0.0000 =2.000 1A -> 3A 0.70671 1B -> 3B -0.70671 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.0682 eV 88.13 nm f=0.0000 =0.000 1A -> 3A 0.70578 1B -> 3B 0.70578 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 15.5336 eV 79.82 nm f=0.0000 =2.000 1A -> 2A 0.12556 1A -> 4A 0.69604 1B -> 2B -0.12556 1B -> 4B -0.69604 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 15.6729 eV 79.11 nm f=0.0000 =2.000 1A -> 5A -0.56925 1A -> 6A -0.42013 1B -> 5B 0.56920 1B -> 6B 0.42018 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 15.6729 eV 79.11 nm f=0.0000 =2.000 1A -> 5A -0.42013 1A -> 6A 0.56925 1B -> 5B 0.42018 1B -> 6B -0.56920 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 18.4761 eV 67.11 nm f=0.6751 =0.000 1A -> 5A 0.22932 1A -> 6A 0.66905 1B -> 5B 0.22925 1B -> 6B 0.66907 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 18.4761 eV 67.11 nm f=0.6751 =0.000 1A -> 5A 0.66905 1A -> 6A -0.22932 1B -> 5B 0.66907 1B -> 6B -0.22925 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 18.8146 eV 65.90 nm f=0.1745 =0.000 1A -> 2A 0.17925 1A -> 4A -0.68558 1B -> 2B 0.17925 1B -> 4B -0.68558 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 14:00:24 2021, MaxMem= 33554432 cpu: 10.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 10 1.889726 Leave Link 108 at Wed Jan 20 14:00:25 2021, 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 Wed Jan 20 14:00:25 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:00:25 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:00:25 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:00:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:00:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.15211954595764 Leave Link 401 at Wed Jan 20 14:00:26 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.14443260762017 DIIS: error= 4.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.14443260762017 IErMin= 1 ErrMin= 4.09D-03 ErrMax= 4.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-04 BMatP= 7.45D-04 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.857 Goal= None Shift= 0.000 Gap= 1.857 Goal= None Shift= 0.000 GapD= 1.857 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.26D-04 MaxDP=2.00D-03 OVMax= 1.19D-02 Cycle 2 Pass 0 IDiag 1: E= -1.14458420710475 Delta-E= -0.000151599485 Rises=F Damp=F DIIS: error= 9.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.14458420710475 IErMin= 2 ErrMin= 9.49D-04 ErrMax= 9.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-05 BMatP= 7.45D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.49D-03 Coeff-Com: 0.138D+00 0.862D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.137D+00 0.863D+00 Gap= 0.320 Goal= None Shift= 0.000 Gap= 0.320 Goal= None Shift= 0.000 RMSDP=4.46D-05 MaxDP=7.46D-04 DE=-1.52D-04 OVMax= 3.79D-03 Cycle 3 Pass 0 IDiag 1: E= -1.14460006602396 Delta-E= -0.000015858919 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.14460006602396 IErMin= 3 ErrMin= 1.59D-04 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-07 BMatP= 3.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: -0.761D-02 0.125D+00 0.882D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.759D-02 0.125D+00 0.882D+00 Gap= 0.319 Goal= None Shift= 0.000 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=6.36D-06 MaxDP=1.05D-04 DE=-1.59D-05 OVMax= 5.42D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.14460054928796 Delta-E= -0.000000483264 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.14460054928796 IErMin= 1 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.319 Goal= None Shift= 0.000 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=6.36D-06 MaxDP=1.05D-04 DE=-4.83D-07 OVMax= 2.38D-06 Cycle 5 Pass 1 IDiag 1: E= -1.14460054929776 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.14460054929776 IErMin= 2 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-03 0.100D+01 Coeff: 0.462D-03 0.100D+01 Gap= 0.319 Goal= None Shift= 0.000 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=7.92D-09 MaxDP=1.34D-07 DE=-9.80D-12 OVMax= 7.15D-07 SCF Done: E(UB-LYP) = -1.14460054930 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.1887 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 9.629119496154D-01 PE=-3.172893034594D+00 EE= 5.362033270906D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:00:27 2021, MaxMem= 33554432 cpu: 0.7 (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 0.33930782D+02 **** Warning!!: The largest beta MO coefficient is 0.33930782D+02 Leave Link 801 at Wed Jan 20 14:00:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 6.670724480861911 Root 2 : 10.528691502271900 Root 3 : 12.065301545690130 Root 4 : 13.932946983668300 Root 5 : 15.138636696216430 Root 6 : 15.451568747801860 Root 7 : 15.451568747809150 Root 8 : 18.240829666948580 Root 9 : 18.240829666957310 Root 10 : 18.349449719342300 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001209308659298 Root 4 has converged. Root 5 not converged, maximum delta is 0.002244223831109 Root 6 not converged, maximum delta is 0.005107207080617 Root 7 not converged, maximum delta is 0.005107207080619 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.009017871337479 Excitation Energies [eV] at current iteration: Root 1 : 6.669209684755608 Change is -0.001514796106302 Root 2 : 10.526562362124710 Change is -0.002129140147187 Root 3 : 12.064281996169920 Change is -0.001019549520216 Root 4 : 13.932350422391860 Change is -0.000596561276441 Root 5 : 15.123330152872960 Change is -0.015306543343469 Root 6 : 15.451208715157640 Change is -0.000360032644219 Root 7 : 15.451208715164960 Change is -0.000360032644186 Root 8 : 18.240375321001690 Change is -0.000454345946890 Root 9 : 18.240375321010410 Change is -0.000454345946896 Root 10 : 18.303334356687900 Change is -0.046115362654396 Iteration 3 Dimension 25 NMult 20 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001736888540427 Root 4 has converged. Root 5 not converged, maximum delta is 0.001970743037631 Root 6 not converged, maximum delta is 0.008067528207336 Root 7 not converged, maximum delta is 0.008067528207344 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.004424069596501 Excitation Energies [eV] at current iteration: Root 1 : 6.668722386122513 Change is -0.000487298633095 Root 2 : 10.526430560059010 Change is -0.000131802065703 Root 3 : 12.063655142657320 Change is -0.000626853512596 Root 4 : 13.932350422391750 Change is -0.000000000000112 Root 5 : 15.118994766936830 Change is -0.004335385936132 Root 6 : 15.451160029387330 Change is -0.000048685770313 Root 7 : 15.451160029394610 Change is -0.000048685770352 Root 8 : 18.240375303595340 Change is -0.000000017406354 Root 9 : 18.240375303604180 Change is -0.000000017406230 Root 10 : 18.292780122085180 Change is -0.010554234602721 Iteration 4 Dimension 30 NMult 25 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.163460689160214 Root 7 not converged, maximum delta is 0.163460689160217 Root 8 not converged, maximum delta is 0.230102339240203 Root 9 not converged, maximum delta is 0.230102339240196 Root 10 not converged, maximum delta is 0.002187138687986 Excitation Energies [eV] at current iteration: Root 1 : 6.668719322553840 Change is -0.000003063568673 Root 2 : 10.526322001220530 Change is -0.000108558838484 Root 3 : 12.063485055084570 Change is -0.000170087572751 Root 4 : 13.932350422391780 Change is 0.000000000000030 Root 5 : 15.117815624562970 Change is -0.001179142373862 Root 6 : 15.451144978563260 Change is -0.000015050824067 Root 7 : 15.451144978569430 Change is -0.000015050825185 Root 8 : 18.240375302238140 Change is -0.000000001357198 Root 9 : 18.240375302244730 Change is -0.000000001359455 Root 10 : 18.289242524148230 Change is -0.003537597936956 Iteration 5 Dimension 35 NMult 30 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.084808096389453 Root 7 not converged, maximum delta is 0.084808096389465 Root 8 not converged, maximum delta is 0.190830289227292 Root 9 not converged, maximum delta is 0.190830289227291 Root 10 not converged, maximum delta is 0.001728906541022 Excitation Energies [eV] at current iteration: Root 1 : 6.668719322553630 Change is -0.000000000000209 Root 2 : 10.526321737349430 Change is -0.000000263871100 Root 3 : 12.063485055084750 Change is 0.000000000000183 Root 4 : 13.932350422391850 Change is 0.000000000000076 Root 5 : 15.117815624562920 Change is -0.000000000000045 Root 6 : 15.451143662540830 Change is -0.000001316022428 Root 7 : 15.451143662544510 Change is -0.000001316024911 Root 8 : 18.240310128345880 Change is -0.000065173892263 Root 9 : 18.240310128354660 Change is -0.000065173890064 Root 10 : 18.288444183493550 Change is -0.000798340654676 Iteration 6 Dimension 40 NMult 35 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.319676833513524 Root 7 not converged, maximum delta is 0.319676833513525 Root 8 not converged, maximum delta is 0.022276043553736 Root 9 not converged, maximum delta is 0.022276043553738 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.668719322553741 Change is 0.000000000000111 Root 2 : 10.526263787915360 Change is -0.000057949434069 Root 3 : 12.063485055084590 Change is -0.000000000000163 Root 4 : 13.932350422391320 Change is -0.000000000000532 Root 5 : 15.117815624562950 Change is 0.000000000000027 Root 6 : 15.451143605300190 Change is -0.000000057240646 Root 7 : 15.451143605307250 Change is -0.000000057237262 Root 8 : 18.240297374195310 Change is -0.000012754150563 Root 9 : 18.240297374204030 Change is -0.000012754150633 Root 10 : 18.288303761850830 Change is -0.000140421642717 Iteration 7 Dimension 44 NMult 40 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. DSYEVD-2 returned Info= 89 IAlg= 4 N= 44 NDim= 44 NE2= 690541 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.073310073444990 Root 7 not converged, maximum delta is 0.073310073444990 Root 8 not converged, maximum delta is 0.017952730579564 Root 9 not converged, maximum delta is 0.017952730579565 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.668719322553327 Change is -0.000000000000415 Root 2 : 10.526263787916610 Change is 0.000000000001252 Root 3 : 12.063485055084600 Change is 0.000000000000014 Root 4 : 13.932350422391740 Change is 0.000000000000417 Root 5 : 15.117815624562950 Change is -0.000000000000006 Root 6 : 15.451143597657210 Change is -0.000000007642976 Root 7 : 15.451143597664160 Change is -0.000000007643094 Root 8 : 18.240297065709430 Change is -0.000000308485879 Root 9 : 18.240297065718420 Change is -0.000000308485613 Root 10 : 18.288303761852230 Change is 0.000000000001399 Iteration 8 Dimension 46 NMult 44 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.075525734985646 Root 7 not converged, maximum delta is 0.075525734985637 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.668719322553840 Change is 0.000000000000513 Root 2 : 10.526263787916600 Change is -0.000000000000011 Root 3 : 12.063485055084590 Change is -0.000000000000014 Root 4 : 13.932350422391830 Change is 0.000000000000097 Root 5 : 15.117815624562930 Change is -0.000000000000015 Root 6 : 15.451143597633530 Change is -0.000000000023682 Root 7 : 15.451143597640960 Change is -0.000000000023202 Root 8 : 18.240297056733770 Change is -0.000000008975661 Root 9 : 18.240297056742950 Change is -0.000000008975467 Root 10 : 18.288303761852200 Change is -0.000000000000033 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.024 Y2= 0.024 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.012 Y2= 0.012 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.004 Y2= 0.004 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.013 Y2= 0.013 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.3808 1.9067 0.4917 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.2215 0.1882 0.0000 1.5275 0.6826 9 -0.1882 1.2215 0.0000 1.5275 0.6826 10 0.0000 0.0000 0.5864 0.3438 0.1541 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5327 0.2838 0.4891 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.7172 -0.1105 0.0000 0.5266 0.5237 9 0.1105 -0.7172 0.0000 0.5266 0.5237 10 0.0000 0.0000 -0.3963 0.1570 0.1558 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.1044 -0.6776 0.0000 9 0.6776 0.1044 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 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.0067 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7865 -0.7865 -0.6813 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 -0.6776 -0.1044 9 0.0000 0.0000 0.0000 0.0000 0.1044 -0.6776 10 0.0000 0.0000 -0.7488 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 0.0000 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 -90.1698 90.1698 0.0000 0.0000 9 90.1698 -90.1698 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.7356 0.7356 0.4904 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.8761 -0.0208 0.0000 0.8968 0.5979 9 -0.0208 -0.8761 0.0000 0.8968 0.5979 10 0.0000 0.0000 -0.2324 0.2324 0.1549 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 6.6687 eV 185.92 nm f=0.0000 =2.000 1A -> 2A -0.70294 1A -> 4A 0.13046 1B -> 2B 0.70294 1B -> 4B -0.13046 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.899529612930 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 10.5263 eV 117.79 nm f=0.4917 =0.000 1A -> 2A 0.68710 1A -> 4A 0.18239 1B -> 2B 0.68710 1B -> 4B 0.18239 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.0635 eV 102.78 nm f=0.0000 =2.000 1A -> 3A 0.70673 1B -> 3B -0.70673 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.9324 eV 88.99 nm f=0.0000 =0.000 1A -> 3A 0.70586 1B -> 3B 0.70586 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 15.1178 eV 82.01 nm f=0.0000 =2.000 1A -> 2A 0.12392 1A -> 4A 0.69654 1B -> 2B -0.12392 1B -> 4B -0.69654 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 15.4511 eV 80.24 nm f=0.0000 =2.000 1A -> 5A -0.58700 1A -> 6A -0.39501 1B -> 5B 0.58658 1B -> 6B 0.39563 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 15.4511 eV 80.24 nm f=0.0000 =2.000 1A -> 5A -0.39501 1A -> 6A 0.58700 1B -> 5B 0.39563 1B -> 6B -0.58658 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 18.2403 eV 67.97 nm f=0.6826 =0.000 1A -> 5A 0.56254 1A -> 6A 0.42873 1B -> 5B 0.56208 1B -> 6B 0.42933 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 18.2403 eV 67.97 nm f=0.6826 =0.000 1A -> 5A 0.42873 1A -> 6A -0.56254 1B -> 5B 0.42933 1B -> 6B -0.56208 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 18.2883 eV 67.79 nm f=0.1541 =0.000 1A -> 2A 0.18831 1A -> 4A -0.68379 1B -> 2B 0.18831 1B -> 4B -0.68379 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 14:00:37 2021, MaxMem= 33554432 cpu: 9.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 11 1.984212 Leave Link 108 at Wed Jan 20 14:00:37 2021, 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 Wed Jan 20 14:00:37 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:00:37 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:00:37 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:00:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:00:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.14284915564143 Leave Link 401 at Wed Jan 20 14:00:38 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.13637542329260 DIIS: error= 3.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.13637542329260 IErMin= 1 ErrMin= 3.79D-03 ErrMax= 3.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-04 BMatP= 6.19D-04 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.770 Goal= None Shift= 0.000 Gap= 1.770 Goal= None Shift= 0.000 GapD= 1.770 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.21D-04 MaxDP=2.01D-03 OVMax= 1.11D-02 Cycle 2 Pass 0 IDiag 1: E= -1.13650642541381 Delta-E= -0.000131002121 Rises=F Damp=F DIIS: error= 8.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.13650642541381 IErMin= 2 ErrMin= 8.46D-04 ErrMax= 8.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 6.19D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.46D-03 Coeff-Com: 0.136D+00 0.864D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.135D+00 0.865D+00 Gap= 0.303 Goal= None Shift= 0.000 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=7.28D-04 DE=-1.31D-04 OVMax= 3.47D-03 Cycle 3 Pass 0 IDiag 1: E= -1.13651950571397 Delta-E= -0.000013080300 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.13651950571397 IErMin= 3 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-07 BMatP= 2.59D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.721D-02 0.124D+00 0.883D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.720D-02 0.124D+00 0.883D+00 Gap= 0.302 Goal= None Shift= 0.000 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=5.93D-06 MaxDP=1.00D-04 DE=-1.31D-05 OVMax= 4.89D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.13651957630578 Delta-E= -0.000000070592 Rises=F Damp=F DIIS: error= 8.90D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.13651957630578 IErMin= 1 ErrMin= 8.90D-07 ErrMax= 8.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 6.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.302 Goal= None Shift= 0.000 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=5.93D-06 MaxDP=1.00D-04 DE=-7.06D-08 OVMax= 1.74D-06 Cycle 5 Pass 1 IDiag 1: E= -1.13651957631392 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 7.93D-08 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.13651957631392 IErMin= 2 ErrMin= 7.93D-08 ErrMax= 7.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-13 BMatP= 6.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-01 0.103D+01 Coeff: -0.317D-01 0.103D+01 Gap= 0.302 Goal= None Shift= 0.000 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=4.64D-09 MaxDP=6.70D-08 DE=-8.15D-12 OVMax= 3.48D-07 SCF Done: E(UB-LYP) = -1.13651957631 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.2107 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 9.387169049917D-01 PE=-3.101744652724D+00 EE= 5.225298775232D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:00:39 2021, MaxMem= 33554432 cpu: 0.7 (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 0.28467977D+02 **** Warning!!: The largest beta MO coefficient is 0.28467977D+02 Leave Link 801 at Wed Jan 20 14:00:39 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 8 was old state 10 New state 9 was old state 8 New state 10 was old state 9 Excitation Energies [eV] at current iteration: Root 1 : 6.079989560658979 Root 2 : 10.229692089614090 Root 3 : 11.946136795259120 Root 4 : 13.808579980609890 Root 5 : 14.756395699061600 Root 6 : 15.248515364988550 Root 7 : 15.248515365003740 Root 8 : 17.830235330916930 Root 9 : 18.019901373200150 Root 10 : 18.019901373217050 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.002526048987968 Root 2 has converged. Root 3 not converged, maximum delta is 0.001019545353902 Root 4 has converged. Root 5 not converged, maximum delta is 0.003315382436674 Root 6 not converged, maximum delta is 0.001092811332291 Root 7 not converged, maximum delta is 0.001092811332291 Root 8 not converged, maximum delta is 0.005091482823141 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.075296870644143 Change is -0.004692690014836 Root 2 : 10.227803594714280 Change is -0.001888494899808 Root 3 : 11.945311927381810 Change is -0.000824867877314 Root 4 : 13.807104312047190 Change is -0.001475668562706 Root 5 : 14.746324409078660 Change is -0.010071289982937 Root 6 : 15.248250585698910 Change is -0.000264779289642 Root 7 : 15.248250585714050 Change is -0.000264779289681 Root 8 : 17.806448572903310 Change is -0.023786758013616 Root 9 : 18.019466680872540 Change is -0.000434692327608 Root 10 : 18.019466680889340 Change is -0.000434692327701 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 not converged, maximum delta is 0.001288196510524 Root 2 has converged. Root 3 not converged, maximum delta is 0.001090803219297 Root 4 has converged. Root 5 not converged, maximum delta is 0.002800765589078 Root 6 not converged, maximum delta is 0.105057839026207 Root 7 not converged, maximum delta is 0.105057839026210 Root 8 not converged, maximum delta is 0.005856699280321 Root 9 not converged, maximum delta is 0.110925400415905 Root 10 not converged, maximum delta is 0.110925400415904 Excitation Energies [eV] at current iteration: Root 1 : 6.073298673361610 Change is -0.001998197282532 Root 2 : 10.227788989411380 Change is -0.000014605302897 Root 3 : 11.944918682115630 Change is -0.000393245266179 Root 4 : 13.807104312047080 Change is -0.000000000000112 Root 5 : 14.741961662802520 Change is -0.004362746276139 Root 6 : 15.248208411294350 Change is -0.000042174404560 Root 7 : 15.248208411308710 Change is -0.000042174405345 Root 8 : 17.797613068107590 Change is -0.008835504795725 Root 9 : 18.019466167347700 Change is -0.000000513524840 Root 10 : 18.019466167363560 Change is -0.000000513525785 Iteration 4 Dimension 34 NMult 26 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 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 0.001432717140744 Root 6 not converged, maximum delta is 0.278929817175765 Root 7 not converged, maximum delta is 0.278929817175755 Root 8 not converged, maximum delta is 0.001069760787504 Root 9 not converged, maximum delta is 0.126840436509926 Root 10 not converged, maximum delta is 0.126840436509921 Excitation Energies [eV] at current iteration: Root 1 : 6.072760076210288 Change is -0.000538597151322 Root 2 : 10.227470467960910 Change is -0.000318521450471 Root 3 : 11.944783079395070 Change is -0.000135602720556 Root 4 : 13.807104312047170 Change is 0.000000000000094 Root 5 : 14.741205520022770 Change is -0.000756142779758 Root 6 : 15.248195632101700 Change is -0.000012779192646 Root 7 : 15.248195632103200 Change is -0.000012779205509 Root 8 : 17.795351749065710 Change is -0.002261319041877 Root 9 : 18.019396316562290 Change is -0.000069850785407 Root 10 : 18.019396316576490 Change is -0.000069850787065 Iteration 5 Dimension 40 NMult 34 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.158987961672539 Root 7 not converged, maximum delta is 0.158987961672514 Root 8 not converged, maximum delta is 0.001357597301778 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.072748793506127 Change is -0.000011282704161 Root 2 : 10.227470467933660 Change is -0.000000000027256 Root 3 : 11.944783079395070 Change is 0.000000000000000 Root 4 : 13.807104312047170 Change is 0.000000000000000 Root 5 : 14.741022330054170 Change is -0.000183189968596 Root 6 : 15.248194592214960 Change is -0.000001039886740 Root 7 : 15.248194592225160 Change is -0.000001039878036 Root 8 : 17.794786974132860 Change is -0.000564774932853 Root 9 : 18.019386491713210 Change is -0.000009824849078 Root 10 : 18.019386491725060 Change is -0.000009824851431 Iteration 6 Dimension 43 NMult 40 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.055884322367403 Root 7 not converged, maximum delta is 0.055884322367391 Root 8 has converged. Root 9 not converged, maximum delta is 0.050518571877010 Root 10 not converged, maximum delta is 0.050518571877004 Excitation Energies [eV] at current iteration: Root 1 : 6.072748793506141 Change is 0.000000000000014 Root 2 : 10.227440217805450 Change is -0.000030250128204 Root 3 : 11.944783079395080 Change is 0.000000000000008 Root 4 : 13.807104312047190 Change is 0.000000000000024 Root 5 : 14.741022330054200 Change is 0.000000000000027 Root 6 : 15.248194552494770 Change is -0.000000039720189 Root 7 : 15.248194552501840 Change is -0.000000039723322 Root 8 : 17.794599111366470 Change is -0.000187862766392 Root 9 : 18.019386458234110 Change is -0.000000033479101 Root 10 : 18.019386458250670 Change is -0.000000033474392 Iteration 7 Dimension 47 NMult 43 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.011675000607100 Root 7 not converged, maximum delta is 0.011675000607095 Root 8 has converged. Root 9 not converged, maximum delta is 0.004222080136304 Root 10 not converged, maximum delta is 0.004222080136309 Excitation Energies [eV] at current iteration: Root 1 : 6.072748793506249 Change is 0.000000000000108 Root 2 : 10.227440217803110 Change is -0.000000000002338 Root 3 : 11.944783079395070 Change is -0.000000000000014 Root 4 : 13.807104312047180 Change is -0.000000000000018 Root 5 : 14.741022330054200 Change is 0.000000000000006 Root 6 : 15.248194538654510 Change is -0.000000013840258 Root 7 : 15.248194538660250 Change is -0.000000013841590 Root 8 : 17.794599111364420 Change is -0.000000000002045 Root 9 : 18.019386167215470 Change is -0.000000291018639 Root 10 : 18.019386167231830 Change is -0.000000291018844 Iteration 8 Dimension 49 NMult 47 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. New state 6 was old state 7 Root 6 not converged, maximum delta is 0.457453457934675 New state 7 was old state 6 Root 7 not converged, maximum delta is 0.457453457934678 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.072748793506087 Change is -0.000000000000162 Root 2 : 10.227440217803140 Change is 0.000000000000024 Root 3 : 11.944783079395060 Change is -0.000000000000014 Root 4 : 13.807104312047150 Change is -0.000000000000024 Root 5 : 14.741022330054180 Change is -0.000000000000021 Root 6 : 15.248194538601440 Change is -0.000000000058814 Root 7 : 15.248194538613920 Change is -0.000000000040591 Root 8 : 17.794599111364500 Change is 0.000000000000082 Root 9 : 18.019386143480110 Change is -0.000000023735364 Root 10 : 18.019386143496510 Change is -0.000000023735318 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.030 Y2= 0.030 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.015 Y2= 0.015 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.004 Y2= 0.004 X2-Y2-1=-1.67D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.014 Y2= 0.014 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.4262 2.0341 0.5097 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.5541 0.3070 0.1338 9 1.2497 -0.0152 0.0000 1.5619 0.6895 10 0.0152 1.2497 0.0000 1.5619 0.6895 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5346 0.2858 0.5070 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.3647 0.1330 0.1356 9 -0.7214 0.0088 0.0000 0.5205 0.5240 10 -0.0088 -0.7214 0.0000 0.5205 0.5240 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 -0.0087 -0.7157 0.0000 10 0.7157 -0.0087 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.0608 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7994 -0.7994 -0.6863 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.7237 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.7157 0.0087 10 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.7157 <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 0.0000 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 7.7074 -7.7074 0.0000 0.0000 10 -7.7074 7.7074 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.7625 0.7625 0.5083 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.2021 0.2021 0.1347 9 -0.9015 -0.0001 0.0000 0.9016 0.6011 10 -0.0001 -0.9015 0.0000 0.9016 0.6011 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 6.0727 eV 204.16 nm f=0.0000 =2.000 1A -> 2A -0.70530 1A -> 4A 0.12905 1B -> 2B 0.70530 1B -> 4B -0.12905 1A <- 2A -0.10613 1B <- 2B 0.10613 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.913350154845 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 10.2274 eV 121.23 nm f=0.5097 =0.000 1A -> 2A 0.68643 1A -> 4A 0.18858 1B -> 2B 0.68643 1B -> 4B 0.18858 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.9448 eV 103.80 nm f=0.0000 =2.000 1A -> 3A 0.70674 1B -> 3B -0.70674 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.8071 eV 89.80 nm f=0.0000 =0.000 1A -> 3A 0.70588 1B -> 3B 0.70588 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 14.7410 eV 84.11 nm f=0.0000 =2.000 1A -> 2A 0.12148 1A -> 4A 0.69694 1B -> 2B -0.12148 1B -> 4B -0.69694 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 15.2482 eV 81.31 nm f=0.0000 =2.000 1A -> 5A -0.70659 1B -> 5B 0.70659 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 15.2482 eV 81.31 nm f=0.0000 =2.000 1A -> 6A -0.70659 1B -> 6B 0.70659 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 17.7946 eV 69.68 nm f=0.1338 =0.000 1A -> 2A 0.19584 1A -> 4A -0.68232 1B -> 2B 0.19584 1B -> 4B -0.68232 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 18.0194 eV 68.81 nm f=0.6895 =0.000 1A -> 5A 0.68075 1A -> 6A -0.19203 1B -> 5B 0.68075 1B -> 6B -0.19202 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 18.0194 eV 68.81 nm f=0.6895 =0.000 1A -> 5A 0.19203 1A -> 6A 0.68075 1B -> 5B 0.19202 1B -> 6B 0.68075 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 14:00:48 2021, MaxMem= 33554432 cpu: 9.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 12 2.078699 Leave Link 108 at Wed Jan 20 14:00:49 2021, 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 Wed Jan 20 14:00:49 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:00:49 2021, 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= 2.84D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:00:49 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:00:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:00:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.13348284168315 Leave Link 401 at Wed Jan 20 14:00:49 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.12799573783496 DIIS: error= 3.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.12799573783496 IErMin= 1 ErrMin= 3.51D-03 ErrMax= 3.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-04 BMatP= 5.16D-04 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.694 Goal= None Shift= 0.000 Gap= 1.694 Goal= None Shift= 0.000 GapD= 1.694 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.16D-04 MaxDP=2.00D-03 OVMax= 1.04D-02 Cycle 2 Pass 0 IDiag 1: E= -1.12810917675288 Delta-E= -0.000113438918 Rises=F Damp=F DIIS: error= 7.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.12810917675288 IErMin= 2 ErrMin= 7.72D-04 ErrMax= 7.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 5.16D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.72D-03 Coeff-Com: 0.133D+00 0.867D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.132D+00 0.868D+00 Gap= 0.286 Goal= None Shift= 0.000 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=4.03D-05 MaxDP=7.07D-04 DE=-1.13D-04 OVMax= 3.18D-03 Cycle 3 Pass 0 IDiag 1: E= -1.12811997050218 Delta-E= -0.000010793749 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.12811997050218 IErMin= 3 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-07 BMatP= 2.07D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.682D-02 0.123D+00 0.884D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.681D-02 0.123D+00 0.884D+00 Gap= 0.286 Goal= None Shift= 0.000 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=9.58D-05 DE=-1.08D-05 OVMax= 4.41D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.12812033599608 Delta-E= -0.000000365494 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.12812033599608 IErMin= 1 ErrMin= 1.90D-06 ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.286 Goal= None Shift= 0.000 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=9.58D-05 DE=-3.65D-07 OVMax= 1.54D-06 Cycle 5 Pass 1 IDiag 1: E= -1.12812033600314 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.79D-08 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.12812033600314 IErMin= 2 ErrMin= 5.79D-08 ErrMax= 5.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-01 0.103D+01 Coeff: -0.300D-01 0.103D+01 Gap= 0.286 Goal= None Shift= 0.000 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=5.49D-08 DE=-7.06D-12 OVMax= 2.76D-07 SCF Done: E(UB-LYP) = -1.12812033600 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.2298 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 9.173353833224D-01 PE=-3.035978865807D+00 EE= 5.094529568541D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:00:50 2021, MaxMem= 33554432 cpu: 0.7 (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 0.24842269D+02 **** Warning!!: The largest beta MO coefficient is 0.24842269D+02 Leave Link 801 at Wed Jan 20 14:00:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 5.498060635511581 Root 2 : 9.937797861366624 Root 3 : 11.838428198466060 Root 4 : 13.693444808559830 Root 5 : 14.409007708263790 Root 6 : 15.063278751292860 Root 7 : 15.063278751307460 Root 8 : 17.353455030072750 Root 9 : 17.813321854225770 Root 10 : 17.813321854242180 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001003963316838 Root 4 has converged. Root 5 not converged, maximum delta is 0.001309082511865 Root 6 not converged, maximum delta is 0.005781914718868 Root 7 not converged, maximum delta is 0.005781914718867 Root 8 not converged, maximum delta is 0.004788001491268 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.497031220839034 Change is -0.001029414672547 Root 2 : 9.937012783190820 Change is -0.000785078175805 Root 3 : 11.837594892292270 Change is -0.000833306173790 Root 4 : 13.691687999940350 Change is -0.001756808619476 Root 5 : 14.403328234713580 Change is -0.005679473550210 Root 6 : 15.063105485431280 Change is -0.000173265861577 Root 7 : 15.063105485446130 Change is -0.000173265861326 Root 8 : 17.338637032550250 Change is -0.014817997522505 Root 9 : 17.812919816113060 Change is -0.000402038112714 Root 10 : 17.812919816129550 Change is -0.000402038112629 Iteration 3 Dimension 25 NMult 20 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001001337392792 Root 4 has converged. Root 5 not converged, maximum delta is 0.001410117283759 Root 6 not converged, maximum delta is 0.006460910670862 Root 7 not converged, maximum delta is 0.006460910670866 Root 8 not converged, maximum delta is 0.003875141939002 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.496670998859168 Change is -0.000360221979867 Root 2 : 9.937011772692605 Change is -0.000001010498214 Root 3 : 11.837219706487060 Change is -0.000375185805208 Root 4 : 13.691687999940280 Change is -0.000000000000076 Root 5 : 14.401559766843310 Change is -0.001768467870268 Root 6 : 15.063059518519490 Change is -0.000045966911788 Root 7 : 15.063059518534070 Change is -0.000045966912063 Root 8 : 17.333942790372680 Change is -0.004694242177566 Root 9 : 17.812919704797250 Change is -0.000000111315807 Root 10 : 17.812919704813640 Change is -0.000000111315904 Iteration 4 Dimension 30 NMult 25 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.397061400936523 Root 7 not converged, maximum delta is 0.397061400936540 Root 8 not converged, maximum delta is 0.001161146397678 Root 9 not converged, maximum delta is 0.500215697625868 Root 10 not converged, maximum delta is 0.500215697625863 Excitation Energies [eV] at current iteration: Root 1 : 5.496668318750116 Change is -0.000002680109052 Root 2 : 9.936856581754352 Change is -0.000155190938254 Root 3 : 11.837070363743190 Change is -0.000149342743874 Root 4 : 13.691687999940280 Change is 0.000000000000000 Root 5 : 14.401159939541330 Change is -0.000399827301976 Root 6 : 15.063050170709560 Change is -0.000009347809933 Root 7 : 15.063050170713850 Change is -0.000009347820220 Root 8 : 17.333285658750280 Change is -0.000657131622394 Root 9 : 17.812919522613750 Change is -0.000000182183502 Root 10 : 17.812919522614770 Change is -0.000000182198870 Iteration 5 Dimension 35 NMult 30 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.442474273919062 Root 7 not converged, maximum delta is 0.442474273919088 Root 8 has converged. New state 9 was old state 10 Root 9 not converged, maximum delta is 0.200717139146928 New state 10 was old state 9 Root 10 not converged, maximum delta is 0.200717139146910 Excitation Energies [eV] at current iteration: Root 1 : 5.496668318750205 Change is 0.000000000000090 Root 2 : 9.936831528761497 Change is -0.000025052992855 Root 3 : 11.837070363743200 Change is 0.000000000000014 Root 4 : 13.691687999940350 Change is 0.000000000000069 Root 5 : 14.401159939541330 Change is -0.000000000000006 Root 6 : 15.063049769306820 Change is -0.000000401402736 Root 7 : 15.063049769319520 Change is -0.000000401394334 Root 8 : 17.333043893369440 Change is -0.000241765380847 Root 9 : 17.812839300174690 Change is -0.000080222440080 Root 10 : 17.812839300185660 Change is -0.000080222428087 Iteration 6 Dimension 39 NMult 35 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.052727313365100 Root 7 not converged, maximum delta is 0.052727313365106 Root 8 has converged. Root 9 not converged, maximum delta is 0.023595257007979 Root 10 not converged, maximum delta is 0.023595257007973 Excitation Energies [eV] at current iteration: Root 1 : 5.496668318750160 Change is -0.000000000000045 Root 2 : 9.936831528761447 Change is -0.000000000000050 Root 3 : 11.837070363743210 Change is 0.000000000000015 Root 4 : 13.691687999940350 Change is 0.000000000000006 Root 5 : 14.401159939541300 Change is -0.000000000000027 Root 6 : 15.063049735376630 Change is -0.000000033930189 Root 7 : 15.063049735391410 Change is -0.000000033928111 Root 8 : 17.333043893369460 Change is 0.000000000000027 Root 9 : 17.812825170312500 Change is -0.000014129862193 Root 10 : 17.812825170321640 Change is -0.000014129864021 Iteration 7 Dimension 43 NMult 39 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.215252480827308 Root 7 not converged, maximum delta is 0.215252480827317 Root 8 has converged. Root 9 not converged, maximum delta is 0.001169869647814 Root 10 not converged, maximum delta is 0.001169869647819 Excitation Energies [eV] at current iteration: Root 1 : 5.496668318750205 Change is 0.000000000000045 Root 2 : 9.936831528761488 Change is 0.000000000000041 Root 3 : 11.837070363743180 Change is -0.000000000000035 Root 4 : 13.691687999940350 Change is -0.000000000000006 Root 5 : 14.401159939541330 Change is 0.000000000000027 Root 6 : 15.063049724853680 Change is -0.000000010522950 Root 7 : 15.063049724865120 Change is -0.000000010526286 Root 8 : 17.333043893369450 Change is -0.000000000000018 Root 9 : 17.812824453098240 Change is -0.000000717214261 Root 10 : 17.812824453106970 Change is -0.000000717214675 Iteration 8 Dimension 45 NMult 43 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.473495937015810 Root 7 not converged, maximum delta is 0.473495937015827 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.496668318750160 Change is -0.000000000000045 Root 2 : 9.936831528761463 Change is -0.000000000000024 Root 3 : 11.837070363743230 Change is 0.000000000000048 Root 4 : 13.691687999940370 Change is 0.000000000000018 Root 5 : 14.401159939541300 Change is -0.000000000000027 Root 6 : 15.063049724845800 Change is -0.000000000007882 Root 7 : 15.063049724856140 Change is -0.000000000008985 Root 8 : 17.333043893369430 Change is -0.000000000000015 Root 9 : 17.812824413964270 Change is -0.000000039133968 Root 10 : 17.812824413974700 Change is -0.000000039132264 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.038 Y2= 0.038 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.018 Y2= 0.018 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.004 Y2= 0.004 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.015 Y2= 0.015 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.4698 2.1604 0.5259 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.5188 0.2691 0.1143 9 1.0965 -0.6263 0.0000 1.5945 0.6958 10 0.6263 1.0965 0.0000 1.5945 0.6958 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5353 0.2866 0.5232 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.3331 0.1110 0.1161 9 -0.6227 0.3557 0.0000 0.5143 0.5238 10 -0.3557 -0.6227 0.0000 0.5143 0.5238 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 -0.3697 -0.6472 0.0000 10 0.6472 -0.3697 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1128 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8120 -0.8120 -0.6897 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.6924 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.6472 0.3697 10 0.0000 0.0000 0.0000 0.0000 -0.3697 -0.6472 <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 0.0000 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 9 286.6580 -286.6580 0.0000 0.0000 10 -286.6580 286.6580 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.7868 0.7868 0.5246 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.1728 0.1728 0.1152 9 -0.6828 -0.2228 0.0000 0.9056 0.6037 10 -0.2228 -0.6828 0.0000 0.9056 0.6037 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 5.4967 eV 225.56 nm f=0.0000 =2.000 1A -> 2A -0.70839 1A -> 4A 0.12731 1B -> 2B 0.70839 1B -> 4B -0.12731 1A <- 2A -0.12139 1B <- 2B 0.12139 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.926121483356 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 9.9368 eV 124.77 nm f=0.5259 =0.000 1A -> 2A 0.68632 1A -> 4A 0.19315 1B -> 2B 0.68632 1B -> 4B 0.19315 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.8371 eV 104.74 nm f=0.0000 =2.000 1A -> 3A 0.70676 1B -> 3B -0.70676 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.6917 eV 90.55 nm f=0.0000 =0.000 1A -> 3A 0.70586 1B -> 3B 0.70586 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 14.4012 eV 86.09 nm f=0.0000 =2.000 1A -> 2A 0.11821 1A -> 4A 0.69763 1B -> 2B -0.11821 1B -> 4B -0.69763 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 15.0630 eV 82.31 nm f=0.0000 =2.000 1A -> 5A -0.15963 1A -> 6A -0.68934 1B -> 5B 0.15943 1B -> 6B 0.68939 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 15.0630 eV 82.31 nm f=0.0000 =2.000 1A -> 5A -0.68934 1A -> 6A 0.15963 1B -> 5B 0.68939 1B -> 6B -0.15943 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 17.3330 eV 71.53 nm f=0.1143 =0.000 1A -> 2A 0.20178 1A -> 4A -0.68122 1B -> 2B 0.20178 1B -> 4B -0.68122 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 17.8128 eV 69.60 nm f=0.6958 =0.000 1A -> 5A -0.38378 1A -> 6A 0.59417 1B -> 5B -0.38395 1B -> 6B 0.59406 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 17.8128 eV 69.60 nm f=0.6958 =0.000 1A -> 5A 0.59417 1A -> 6A 0.38378 1B -> 5B 0.59406 1B -> 6B 0.38395 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 14:01:00 2021, 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 Wed Jan 20 14:01:00 2021, 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 Wed Jan 20 14:01:00 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:01:00 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:01:01 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:01:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:01:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.12414247492253 Leave Link 401 at Wed Jan 20 14:01:01 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.11945281847565 DIIS: error= 3.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.11945281847565 IErMin= 1 ErrMin= 3.27D-03 ErrMax= 3.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-04 BMatP= 4.31D-04 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.626 Goal= None Shift= 0.000 Gap= 1.626 Goal= None Shift= 0.000 GapD= 1.626 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.11D-04 MaxDP=1.99D-03 OVMax= 9.73D-03 Cycle 2 Pass 0 IDiag 1: E= -1.11955118980788 Delta-E= -0.000098371332 Rises=F Damp=F DIIS: error= 7.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.11955118980788 IErMin= 2 ErrMin= 7.05D-04 ErrMax= 7.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 4.31D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.05D-03 Coeff-Com: 0.131D+00 0.869D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.130D+00 0.870D+00 Gap= 0.270 Goal= None Shift= 0.000 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.83D-05 MaxDP=6.95D-04 DE=-9.84D-05 OVMax= 2.91D-03 Cycle 3 Pass 0 IDiag 1: E= -1.11956010371505 Delta-E= -0.000008913907 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.11956010371505 IErMin= 3 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 1.66D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.645D-02 0.122D+00 0.885D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.645D-02 0.121D+00 0.885D+00 Gap= 0.269 Goal= None Shift= 0.000 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=9.21D-05 DE=-8.91D-06 OVMax= 3.97D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.11956063594724 Delta-E= -0.000000532232 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.11956063594724 IErMin= 1 ErrMin= 2.39D-06 ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.269 Goal= None Shift= 0.000 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=9.21D-05 DE=-5.32D-07 OVMax= 1.46D-06 Cycle 5 Pass 1 IDiag 1: E= -1.11956063595715 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 7.13D-08 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.11956063595715 IErMin= 2 ErrMin= 7.13D-08 ErrMax= 7.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-13 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-01 0.103D+01 Coeff: -0.330D-01 0.103D+01 Gap= 0.269 Goal= None Shift= 0.000 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.97D-09 MaxDP=5.48D-08 DE=-9.90D-12 OVMax= 2.68D-07 SCF Done: E(UB-LYP) = -1.11956063596 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.2461 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.984826290942D-01 PE=-2.975129054276D+00 EE= 4.969316947987D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:01:02 2021, MaxMem= 33554432 cpu: 0.7 (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 0.22373391D+02 **** Warning!!: The largest beta MO coefficient is 0.22373391D+02 Leave Link 801 at Wed Jan 20 14:01:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 4.941855004582544 Root 2 : 9.654617901171219 Root 3 : 11.740608696962780 Root 4 : 13.587378703265350 Root 5 : 14.097615505107180 Root 6 : 14.895041357481420 Root 7 : 14.895041357496610 Root 8 : 16.913001600249990 Root 9 : 17.620645595982630 Root 10 : 17.620645595998300 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.001284346977670 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001229014705089 Root 5 not converged, maximum delta is 0.001058614627961 Root 6 not converged, maximum delta is 0.005304268403036 Root 7 not converged, maximum delta is 0.005304268403037 Root 8 not converged, maximum delta is 0.001949144015769 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.939186425200681 Change is -0.002668579381864 Root 2 : 9.653627412597771 Change is -0.000990488573447 Root 3 : 11.739830549669070 Change is -0.000778147293718 Root 4 : 13.584517079411610 Change is -0.002861623853741 Root 5 : 14.094335590749650 Change is -0.003279914357527 Root 6 : 14.894899766311390 Change is -0.000141591170029 Root 7 : 14.894899766327020 Change is -0.000141591169594 Root 8 : 16.906190214779290 Change is -0.006811385470699 Root 9 : 17.620353763903100 Change is -0.000291832079529 Root 10 : 17.620353763918860 Change is -0.000291832079438 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 not converged, maximum delta is 0.001672007260565 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.002394601933528 Root 5 not converged, maximum delta is 0.002360803295896 Root 6 not converged, maximum delta is 0.441788303613359 Root 7 not converged, maximum delta is 0.441788303613366 Root 8 not converged, maximum delta is 0.004125218977114 Root 9 not converged, maximum delta is 0.130492037905693 Root 10 not converged, maximum delta is 0.130492037905695 Excitation Energies [eV] at current iteration: Root 1 : 4.936392927958143 Change is -0.002793497242538 Root 2 : 9.653599728491988 Change is -0.000027684105783 Root 3 : 11.739830549669060 Change is -0.000000000000006 Root 4 : 13.581106804964040 Change is -0.003410274447566 Root 5 : 14.092666909958220 Change is -0.001668680791426 Root 6 : 14.894871517199200 Change is -0.000028249112194 Root 7 : 14.894871517203720 Change is -0.000028249123299 Root 8 : 16.903286317326460 Change is -0.002903897452835 Root 9 : 17.620352953631780 Change is -0.000000810271322 Root 10 : 17.620352953645920 Change is -0.000000810272942 Iteration 4 Dimension 34 NMult 26 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 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 0.001452754696575 New state 6 was old state 7 Root 6 not converged, maximum delta is 0.256718592316737 New state 7 was old state 6 Root 7 not converged, maximum delta is 0.256718592316731 Root 8 not converged, maximum delta is 0.001054305125991 Root 9 not converged, maximum delta is 0.015099202469116 Root 10 not converged, maximum delta is 0.015099202469125 Excitation Energies [eV] at current iteration: Root 1 : 4.935689451759618 Change is -0.000703476198525 Root 2 : 9.653560879749403 Change is -0.000038848742587 Root 3 : 11.739830549669050 Change is -0.000000000000015 Root 4 : 13.580503973348510 Change is -0.000602831615531 Root 5 : 14.092364192600380 Change is -0.000302717357840 Root 6 : 14.894863872815560 Change is -0.000007644388159 Root 7 : 14.894863872822240 Change is -0.000007644376960 Root 8 : 16.902495481279050 Change is -0.000790836047406 Root 9 : 17.620282119177260 Change is -0.000070834454526 Root 10 : 17.620282119192960 Change is -0.000070834452952 Iteration 5 Dimension 40 NMult 34 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.010704327103960 Root 7 not converged, maximum delta is 0.010704327103974 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.935684367490517 Change is -0.000005084269101 Root 2 : 9.653553571377632 Change is -0.000007308371771 Root 3 : 11.739830549669010 Change is -0.000000000000035 Root 4 : 13.580503973348550 Change is 0.000000000000042 Root 5 : 14.092321678342870 Change is -0.000042514257510 Root 6 : 14.894863461398410 Change is -0.000000411417149 Root 7 : 14.894863461405080 Change is -0.000000411417159 Root 8 : 16.902314348256650 Change is -0.000181133022399 Root 9 : 17.620273291625300 Change is -0.000008827551961 Root 10 : 17.620273291642770 Change is -0.000008827550200 Iteration 6 Dimension 42 NMult 40 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.005415659709144 Root 10 not converged, maximum delta is 0.005415659709115 Excitation Energies [eV] at current iteration: Root 1 : 4.935684367490584 Change is 0.000000000000066 Root 2 : 9.653553571377614 Change is -0.000000000000017 Root 3 : 11.739830549669020 Change is 0.000000000000014 Root 4 : 13.580503973348500 Change is -0.000000000000054 Root 5 : 14.092321678342870 Change is -0.000000000000006 Root 6 : 14.894863431455740 Change is -0.000000029942672 Root 7 : 14.894863431465280 Change is -0.000000029939806 Root 8 : 16.902314348256680 Change is 0.000000000000030 Root 9 : 17.620273191333960 Change is -0.000000100291335 Root 10 : 17.620273191346880 Change is -0.000000100295888 Convergence on energies, max DE= 1.00D-07. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.048 Y2= 0.048 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.022 Y2= 0.022 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.004 Y2= 0.004 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.017 Y2= 0.017 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.5113 2.2840 0.5402 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.4810 0.2313 0.0958 9 1.2079 -0.4078 0.0000 1.6252 0.7016 10 0.4078 1.2079 0.0000 1.6252 0.7016 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5347 0.2859 0.5373 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.3017 0.0910 0.0977 9 -0.6755 0.2280 0.0000 0.5083 0.5233 10 -0.2280 -0.6755 0.0000 0.5083 0.5233 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 -0.2478 -0.7340 0.0000 10 0.7340 -0.2478 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1621 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8206 -0.8206 -0.6968 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.6556 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.7340 0.2478 10 0.0000 0.0000 0.0000 0.0000 -0.2478 -0.7340 <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 0.0000 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 9 211.6439 -211.6439 0.0000 0.0000 10 -211.6439 211.6439 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8081 0.8081 0.5388 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.1451 0.1451 0.0967 9 -0.8159 -0.0930 0.0000 0.9089 0.6059 10 -0.0930 -0.8159 0.0000 0.9089 0.6059 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 4.9357 eV 251.20 nm f=0.0000 =2.000 1A -> 2A -0.71223 1A -> 4A 0.12517 1B -> 2B 0.71223 1B -> 4B -0.12517 1A <- 2A -0.13902 1B <- 2B 0.13902 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.938177565078 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 9.6536 eV 128.43 nm f=0.5402 =0.000 1A -> 2A 0.68687 1A -> 4A 0.19606 1B -> 2B 0.68687 1B -> 4B 0.19606 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.7398 eV 105.61 nm f=0.0000 =2.000 1A -> 3A 0.70675 1B -> 3B -0.70675 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.5805 eV 91.30 nm f=0.0000 =0.000 1A -> 3A 0.70580 1B -> 3B 0.70580 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 14.0923 eV 87.98 nm f=0.0000 =2.000 1A -> 2A 0.11460 1A -> 4A 0.69825 1B -> 2B -0.11460 1B -> 4B -0.69825 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.8949 eV 83.24 nm f=0.0000 =2.000 1A -> 5A -0.59004 1A -> 6A 0.39059 1B -> 5B 0.58950 1B -> 6B -0.39141 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.8949 eV 83.24 nm f=0.0000 =2.000 1A -> 5A -0.39059 1A -> 6A -0.59004 1B -> 5B 0.39141 1B -> 6B 0.58950 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 16.9023 eV 73.35 nm f=0.0958 =0.000 1A -> 2A 0.20617 1A -> 4A -0.68057 1B -> 2B 0.20617 1B -> 4B -0.68057 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 17.6203 eV 70.36 nm f=0.7016 =0.000 1A -> 5A -0.44045 1A -> 6A 0.55350 1B -> 5B -0.43968 1B -> 6B 0.55411 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 17.6203 eV 70.36 nm f=0.7016 =0.000 1A -> 5A 0.55350 1A -> 6A 0.44045 1B -> 5B 0.55411 1B -> 6B 0.43968 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 14:01:10 2021, MaxMem= 33554432 cpu: 7.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 14 2.267671 Leave Link 108 at Wed Jan 20 14:01:10 2021, 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 Wed Jan 20 14:01:10 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:01:10 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:01:10 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:01:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:01:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.11491807334967 Leave Link 401 at Wed Jan 20 14:01:11 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.11086800538406 DIIS: error= 3.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.11086800538406 IErMin= 1 ErrMin= 3.07D-03 ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-04 BMatP= 3.61D-04 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.567 Goal= None Shift= 0.000 Gap= 1.567 Goal= None Shift= 0.000 GapD= 1.567 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.07D-04 MaxDP=1.96D-03 OVMax= 9.10D-03 Cycle 2 Pass 0 IDiag 1: E= -1.11095337818421 Delta-E= -0.000085372800 Rises=F Damp=F DIIS: error= 6.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.11095337818421 IErMin= 2 ErrMin= 6.46D-04 ErrMax= 6.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 3.61D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.46D-03 Coeff-Com: 0.128D+00 0.872D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.127D+00 0.873D+00 Gap= 0.254 Goal= None Shift= 0.000 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.63D-05 MaxDP=6.80D-04 DE=-8.54D-05 OVMax= 2.67D-03 Cycle 3 Pass 0 IDiag 1: E= -1.11096074391744 Delta-E= -0.000007365733 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.11096074391744 IErMin= 3 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 1.33D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.612D-02 0.120D+00 0.886D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.612D-02 0.120D+00 0.886D+00 Gap= 0.254 Goal= None Shift= 0.000 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=8.78D-05 DE=-7.37D-06 OVMax= 3.57D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.11096076334959 Delta-E= -0.000000019432 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.11096076334959 IErMin= 1 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-11 BMatP= 8.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.254 Goal= None Shift= 0.000 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=8.78D-05 DE=-1.94D-08 OVMax= 1.15D-06 Cycle 5 Pass 1 IDiag 1: E= -1.11096076335735 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 7.05D-08 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.11096076335735 IErMin= 2 ErrMin= 7.05D-08 ErrMax= 7.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 8.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-01 0.105D+01 Coeff: -0.490D-01 0.105D+01 Gap= 0.254 Goal= None Shift= 0.000 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=9.42D-10 MaxDP=1.22D-08 DE=-7.76D-12 OVMax= 5.37D-08 SCF Done: E(UB-LYP) = -1.11096076336 A.U. after 5 cycles NFock= 5 Conv=0.94D-09 -V/T= 2.2597 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.819070227206D-01 PE=-2.918778078705D+00 EE= 4.849292854686D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:01:12 2021, MaxMem= 33554432 cpu: 0.7 (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 0.19359112D+02 **** Warning!!: The largest beta MO coefficient is 0.19359112D+02 Leave Link 801 at Wed Jan 20 14:01:12 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 4.395448654024286 Root 2 : 9.378140911740337 Root 3 : 11.653322626853920 Root 4 : 13.481062493751600 Root 5 : 13.814025367370780 Root 6 : 14.742993556341570 Root 7 : 14.742993556354070 Root 8 : 16.506543576310610 Root 9 : 17.441708011912460 Root 10 : 17.441708011926000 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001698254310420 Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.002680002464138 Root 7 not converged, maximum delta is 0.002680002464134 Root 8 not converged, maximum delta is 0.001506272841620 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.394580959864733 Change is -0.000867694159553 Root 2 : 9.377498952735621 Change is -0.000641959004716 Root 3 : 11.651478230953780 Change is -0.001844395900130 Root 4 : 13.480536410617650 Change is -0.000526083133954 Root 5 : 13.812157747134320 Change is -0.001867620236464 Root 6 : 14.742877663714610 Change is -0.000115892626960 Root 7 : 14.742877663727190 Change is -0.000115892626882 Root 8 : 16.502978211368880 Change is -0.003565364941734 Root 9 : 17.441486754747990 Change is -0.000221257164468 Root 10 : 17.441486754761730 Change is -0.000221257164278 Iteration 3 Dimension 24 NMult 20 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001073775306209 Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001636417556377 Root 7 not converged, maximum delta is 0.001636417556375 Root 8 not converged, maximum delta is 0.001912572029790 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.394580959864827 Change is 0.000000000000094 Root 2 : 9.377481788899733 Change is -0.000017163835889 Root 3 : 11.650827441315800 Change is -0.000650789637980 Root 4 : 13.480536410617670 Change is 0.000000000000024 Root 5 : 13.812157747134360 Change is 0.000000000000036 Root 6 : 14.742860602204020 Change is -0.000017061510585 Root 7 : 14.742860602216550 Change is -0.000017061510646 Root 8 : 16.501752632831300 Change is -0.001225578537572 Root 9 : 17.441486754484720 Change is -0.000000000263268 Root 10 : 17.441486754498300 Change is -0.000000000263428 Iteration 4 Dimension 28 NMult 24 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.282750252139145 Root 7 not converged, maximum delta is 0.282750252139141 Root 8 not converged, maximum delta is 0.001450881241180 Root 9 not converged, maximum delta is 0.125009898805204 Root 10 not converged, maximum delta is 0.125009898805207 Excitation Energies [eV] at current iteration: Root 1 : 4.394580959864546 Change is -0.000000000000281 Root 2 : 9.377468790726843 Change is -0.000012998172890 Root 3 : 11.650628749593830 Change is -0.000198691721980 Root 4 : 13.480536410617700 Change is 0.000000000000024 Root 5 : 13.812157747134350 Change is -0.000000000000006 Root 6 : 14.742855072619080 Change is -0.000005529584942 Root 7 : 14.742855072627330 Change is -0.000005529589211 Root 8 : 16.501131409906980 Change is -0.000621222924322 Root 9 : 17.441486754073530 Change is -0.000000000411195 Root 10 : 17.441486754085730 Change is -0.000000000412563 Iteration 5 Dimension 33 NMult 28 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. DSYEVD-2 returned Info= 67 IAlg= 4 N= 33 NDim= 33 NE2= 920721 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.281852292825798 Root 7 not converged, maximum delta is 0.281852292825793 Root 8 not converged, maximum delta is 0.001249096719605 Root 9 not converged, maximum delta is 0.120941254376361 Root 10 not converged, maximum delta is 0.120941254376365 Excitation Energies [eV] at current iteration: Root 1 : 4.394580959864758 Change is 0.000000000000212 Root 2 : 9.377446195855711 Change is -0.000022594871131 Root 3 : 11.650628749593830 Change is 0.000000000000002 Root 4 : 13.480536410617650 Change is -0.000000000000047 Root 5 : 13.812157747134340 Change is -0.000000000000006 Root 6 : 14.742854697712870 Change is -0.000000374906207 Root 7 : 14.742854697725080 Change is -0.000000374902250 Root 8 : 16.500971031986790 Change is -0.000160377920188 Root 9 : 17.441419531295560 Change is -0.000067222777967 Root 10 : 17.441419531309970 Change is -0.000067222775761 Iteration 6 Dimension 38 NMult 33 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.112305910937975 Root 7 not converged, maximum delta is 0.112305910937971 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.394580959864789 Change is 0.000000000000031 Root 2 : 9.377421479888042 Change is -0.000024715967669 Root 3 : 11.650628749593820 Change is -0.000000000000009 Root 4 : 13.480536410617650 Change is -0.000000000000002 Root 5 : 13.812157747134310 Change is -0.000000000000030 Root 6 : 14.742854674528930 Change is -0.000000023183940 Root 7 : 14.742854674540640 Change is -0.000000023184444 Root 8 : 16.500940144539850 Change is -0.000030887446946 Root 9 : 17.441413858103950 Change is -0.000005673191612 Root 10 : 17.441413858117870 Change is -0.000005673192105 Iteration 7 Dimension 40 NMult 38 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.052509946611721 Root 10 not converged, maximum delta is 0.052509946611741 Excitation Energies [eV] at current iteration: Root 1 : 4.394580959864808 Change is 0.000000000000019 Root 2 : 9.377421479888033 Change is -0.000000000000008 Root 3 : 11.650628749593830 Change is 0.000000000000008 Root 4 : 13.480536410617660 Change is 0.000000000000012 Root 5 : 13.812157747134340 Change is 0.000000000000030 Root 6 : 14.742854670078320 Change is -0.000000004450614 Root 7 : 14.742854670090310 Change is -0.000000004450330 Root 8 : 16.500940144539890 Change is 0.000000000000039 Root 9 : 17.441413857878450 Change is -0.000000000225502 Root 10 : 17.441413857891820 Change is -0.000000000226043 Iteration 8 Dimension 42 NMult 40 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.394580959866135 Change is 0.000000000001328 Root 2 : 9.377421479887973 Change is -0.000000000000062 Root 3 : 11.650628749593810 Change is -0.000000000000021 Root 4 : 13.480536410617650 Change is -0.000000000000012 Root 5 : 13.812157747134390 Change is 0.000000000000048 Root 6 : 14.742854670078010 Change is -0.000000000000308 Root 7 : 14.742854670089590 Change is -0.000000000000719 Root 8 : 16.500940144539850 Change is -0.000000000000039 Root 9 : 17.441413301643920 Change is -0.000000556234526 Root 10 : 17.441413301656670 Change is -0.000000556235157 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.061 Y2= 0.061 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.026 Y2= 0.026 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.004 Y2= 0.004 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.018 Y2= 0.018 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.5507 2.4048 0.5525 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.4409 0.1944 0.0786 9 1.2860 -0.0211 0.0000 1.6543 0.7069 10 0.0211 1.2860 0.0000 1.6543 0.7069 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5330 0.2841 0.5496 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.2706 0.0732 0.0805 9 -0.7086 0.0116 0.0000 0.5023 0.5224 10 -0.0116 -0.7086 0.0000 0.5023 0.5224 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 -0.0132 -0.8035 0.0000 10 0.8035 -0.0132 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.2086 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8319 -0.8319 -0.6984 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.6136 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.8035 0.0132 10 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.8035 <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 0.0000 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 11.9834 -11.9835 0.0000 0.0000 10 -11.9835 11.9834 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8265 0.8265 0.5510 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.1193 0.1193 0.0795 9 -0.9113 -0.0002 0.0000 0.9115 0.6077 10 -0.0002 -0.9113 0.0000 0.9115 0.6077 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 4.3946 eV 282.13 nm f=0.0000 =2.000 1A -> 2A -0.71716 1A -> 4A 0.12331 1B -> 2B 0.71716 1B -> 4B -0.12331 1A <- 2A -0.15932 1B <- 2B 0.15932 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.949462877678 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 9.3774 eV 132.22 nm f=0.5525 =0.000 1A -> 2A 0.68804 1A -> 4A 0.19747 1B -> 2B 0.68804 1B -> 4B 0.19747 1A <- 2A -0.10449 1B <- 2B -0.10449 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.6506 eV 106.42 nm f=0.0000 =2.000 1A -> 3A 0.70680 1B -> 3B -0.70680 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.4805 eV 91.97 nm f=0.0000 =0.000 1A -> 3A 0.70573 1B -> 3B 0.70573 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 13.8122 eV 89.76 nm f=0.0000 =2.000 1A -> 2A 0.11069 1A -> 4A 0.69900 1B -> 2B -0.11069 1B -> 4B -0.69900 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.7429 eV 84.10 nm f=0.0000 =2.000 1A -> 5A 0.50864 1A -> 6A -0.49196 1B -> 5B -0.50865 1B -> 6B 0.49195 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.7429 eV 84.10 nm f=0.0000 =2.000 1A -> 5A -0.49196 1A -> 6A -0.50864 1B -> 5B 0.49195 1B -> 6B 0.50865 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 16.5009 eV 75.14 nm f=0.0786 =0.000 1A -> 2A 0.20909 1A -> 4A -0.68032 1B -> 2B 0.20909 1B -> 4B -0.68032 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 17.4414 eV 71.09 nm f=0.7069 =0.000 1A -> 5A 0.62913 1A -> 6A -0.32337 1B -> 5B 0.62913 1B -> 6B -0.32337 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 17.4414 eV 71.09 nm f=0.7069 =0.000 1A -> 5A 0.32337 1A -> 6A 0.62913 1B -> 5B 0.32337 1B -> 6B 0.62913 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 14:01:21 2021, MaxMem= 33554432 cpu: 8.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 15 2.362158 Leave Link 108 at Wed Jan 20 14:01:22 2021, 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 Wed Jan 20 14:01:22 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:01:22 2021, 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= 4.93D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:01:22 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:01:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:01:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.10587587458573 Leave Link 401 at Wed Jan 20 14:01:23 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.10233233003174 DIIS: error= 2.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.10233233003174 IErMin= 1 ErrMin= 2.88D-03 ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 3.03D-04 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= 1.517 Goal= None Shift= 0.000 Gap= 1.517 Goal= None Shift= 0.000 GapD= 1.517 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.03D-04 MaxDP=1.93D-03 OVMax= 8.51D-03 Cycle 2 Pass 0 IDiag 1: E= -1.10240646910798 Delta-E= -0.000074139076 Rises=F Damp=F DIIS: error= 5.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.10240646910798 IErMin= 2 ErrMin= 5.91D-04 ErrMax= 5.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 3.03D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.91D-03 Coeff-Com: 0.126D+00 0.874D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.125D+00 0.875D+00 Gap= 0.239 Goal= None Shift= 0.000 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=3.43D-05 MaxDP=6.61D-04 DE=-7.41D-05 OVMax= 2.44D-03 Cycle 3 Pass 0 IDiag 1: E= -1.10241255965693 Delta-E= -0.000006090549 Rises=F Damp=F DIIS: error= 8.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.10241255965693 IErMin= 3 ErrMin= 8.99D-05 ErrMax= 8.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-02 0.118D+00 0.888D+00 Coeff: -0.583D-02 0.118D+00 0.888D+00 Gap= 0.239 Goal= None Shift= 0.000 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=4.42D-06 MaxDP=8.30D-05 DE=-6.09D-06 OVMax= 3.20D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.10241246992647 Delta-E= 0.000000089730 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.10241246992647 IErMin= 1 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-11 BMatP= 7.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.239 Goal= None Shift= 0.000 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=4.42D-06 MaxDP=8.30D-05 DE= 8.97D-08 OVMax= 1.10D-06 Cycle 5 Pass 1 IDiag 1: E= -1.10241246993233 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 5.81D-08 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.10241246993233 IErMin= 2 ErrMin= 5.81D-08 ErrMax= 5.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 7.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-01 0.103D+01 Coeff: -0.267D-01 0.103D+01 Gap= 0.239 Goal= None Shift= 0.000 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=6.96D-08 DE=-5.86D-12 OVMax= 2.46D-07 SCF Done: E(UB-LYP) = -1.10241246993 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.2710 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.673853732338D-01 PE=-2.866552463064D+00 EE= 4.734128530261D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:01:24 2021, MaxMem= 33554432 cpu: 0.7 (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 0.17230844D+02 **** Warning!!: The largest beta MO coefficient is 0.17230844D+02 Leave Link 801 at Wed Jan 20 14:01:24 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 3.872071434485548 Root 2 : 9.108848419986042 Root 3 : 11.570971693815740 Root 4 : 13.389202270956410 Root 5 : 13.558037963020940 Root 6 : 14.606347560148960 Root 7 : 14.606347560162650 Root 8 : 16.130469724075670 Root 9 : 17.276156103443810 Root 10 : 17.276156103460490 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001196772273786 Root 4 not converged, maximum delta is 0.001063088581494 Root 5 not converged, maximum delta is 0.001514742641449 Root 6 not converged, maximum delta is 0.002292989687287 Root 7 not converged, maximum delta is 0.002292989687289 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.870063763621400 Change is -0.002007670864148 Root 2 : 9.108047021012601 Change is -0.000801398973442 Root 3 : 11.570242937942630 Change is -0.000728755873110 Root 4 : 13.388076547045160 Change is -0.001125723911256 Root 5 : 13.555575982561060 Change is -0.002461980459871 Root 6 : 14.606231665942410 Change is -0.000115894206551 Root 7 : 14.606231665956200 Change is -0.000115894206446 Root 8 : 16.128651375910720 Change is -0.001818348164950 Root 9 : 17.275875830898060 Change is -0.000280272545748 Root 10 : 17.275875830914590 Change is -0.000280272545902 Iteration 3 Dimension 25 NMult 20 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.002373338507525 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.004056039730702 Root 10 not converged, maximum delta is 0.004056039730646 Excitation Energies [eV] at current iteration: Root 1 : 3.870060937385954 Change is -0.000002826235447 Root 2 : 9.108047021012583 Change is -0.000000000000018 Root 3 : 11.569945319906170 Change is -0.000297618036457 Root 4 : 13.386570859791510 Change is -0.001505687253643 Root 5 : 13.555113380592760 Change is -0.000462601968310 Root 6 : 14.606213229692180 Change is -0.000018436250225 Root 7 : 14.606213229706070 Change is -0.000018436250138 Root 8 : 16.128651375910690 Change is -0.000000000000036 Root 9 : 17.275875301993350 Change is -0.000000528904714 Root 10 : 17.275875302009930 Change is -0.000000528904656 Iteration 4 Dimension 28 NMult 25 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.273352573917049 Root 7 not converged, maximum delta is 0.273352573917089 Root 8 has converged. Root 9 not converged, maximum delta is 0.002896370466739 Root 10 not converged, maximum delta is 0.002896370466778 Excitation Energies [eV] at current iteration: Root 1 : 3.870060937385890 Change is -0.000000000000063 Root 2 : 9.108047021012592 Change is 0.000000000000009 Root 3 : 11.569945319906170 Change is 0.000000000000000 Root 4 : 13.386350030492910 Change is -0.000220829298599 Root 5 : 13.555113380592750 Change is -0.000000000000006 Root 6 : 14.606213208960590 Change is -0.000000020731589 Root 7 : 14.606213208970870 Change is -0.000000020735199 Root 8 : 16.128651375910690 Change is 0.000000000000009 Root 9 : 17.275824571817390 Change is -0.000050730175960 Root 10 : 17.275824571836500 Change is -0.000050730173428 Iteration 5 Dimension 32 NMult 28 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.158396167491966 Root 7 not converged, maximum delta is 0.158396167491989 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.870060937385805 Change is -0.000000000000085 Root 2 : 9.108047021012583 Change is -0.000000000000009 Root 3 : 11.569945319906170 Change is 0.000000000000000 Root 4 : 13.386350030492910 Change is 0.000000000000000 Root 5 : 13.555113380592740 Change is -0.000000000000012 Root 6 : 14.606208672565430 Change is -0.000004536395167 Root 7 : 14.606208672578910 Change is -0.000004536391959 Root 8 : 16.128651375910680 Change is -0.000000000000015 Root 9 : 17.275814713204680 Change is -0.000009858612707 Root 10 : 17.275814713221420 Change is -0.000009858615084 Iteration 6 Dimension 34 NMult 32 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.143915863123770 Root 10 not converged, maximum delta is 0.143915863123804 Excitation Energies [eV] at current iteration: Root 1 : 3.870060937385912 Change is 0.000000000000106 Root 2 : 9.108047021012583 Change is 0.000000000000000 Root 3 : 11.569945319906130 Change is -0.000000000000042 Root 4 : 13.386350030492900 Change is -0.000000000000012 Root 5 : 13.555113380592790 Change is 0.000000000000048 Root 6 : 14.606208280854820 Change is -0.000000391710607 Root 7 : 14.606208280870940 Change is -0.000000391707973 Root 8 : 16.128651375910690 Change is 0.000000000000012 Root 9 : 17.275814711859830 Change is -0.000000001344857 Root 10 : 17.275814711874500 Change is -0.000000001346923 Iteration 7 Dimension 36 NMult 34 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.002363463980898 Root 7 not converged, maximum delta is 0.002363463980934 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.870060937385826 Change is -0.000000000000085 Root 2 : 9.108047021012574 Change is -0.000000000000009 Root 3 : 11.569945319906140 Change is 0.000000000000014 Root 4 : 13.386350030492900 Change is 0.000000000000000 Root 5 : 13.555113380592730 Change is -0.000000000000060 Root 6 : 14.606208280827250 Change is -0.000000000027570 Root 7 : 14.606208280839860 Change is -0.000000000031072 Root 8 : 16.128651375910730 Change is 0.000000000000039 Root 9 : 17.275814029032220 Change is -0.000000682827606 Root 10 : 17.275814029047220 Change is -0.000000682827276 Convergence on energies, max DE= 6.83D-07. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.078 Y2= 0.078 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.031 Y2= 0.031 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.004 Y2= 0.004 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.019 Y2= 0.019 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.5882 2.5223 0.5628 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.4006 0.1605 0.0634 9 1.2757 0.2326 0.0000 1.6816 0.7117 10 -0.2326 1.2757 0.0000 1.6816 0.7117 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5302 0.2811 0.5598 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.2410 0.0581 0.0653 9 -0.6931 -0.1264 0.0000 0.4964 0.5213 10 0.1264 -0.6931 0.0000 0.4964 0.5213 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.1493 -0.8187 0.0000 10 0.8187 0.1493 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.2523 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8402 -0.8402 -0.7062 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.5692 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.8187 -0.1493 10 0.0000 0.0000 0.0000 0.0000 0.1493 -0.8187 <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 0.0000 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 -134.6765 134.6765 0.0000 0.0000 10 134.6765 -134.6765 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8420 0.8420 0.5613 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.0965 0.0965 0.0644 9 -0.8843 -0.0294 0.0000 0.9137 0.6091 10 -0.0294 -0.8843 0.0000 0.9137 0.6091 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 3.8701 eV 320.37 nm f=0.0000 =2.000 1A -> 2A -0.72351 1A -> 4A 0.12179 1B -> 2B 0.72351 1B -> 4B -0.12179 1A <- 2A -0.18329 1B <- 2B 0.18329 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.960190341237 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 9.1080 eV 136.13 nm f=0.5628 =0.000 1A -> 2A 0.68980 1A -> 4A 0.19755 1B -> 2B 0.68980 1B -> 4B 0.19755 1A <- 2A -0.11546 1B <- 2B -0.11546 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.5699 eV 107.16 nm f=0.0000 =2.000 1A -> 3A 0.70682 1B -> 3B -0.70682 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.3864 eV 92.62 nm f=0.0000 =0.000 1A -> 3A 0.70577 1B -> 3B 0.70577 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 13.5551 eV 91.47 nm f=0.0000 =2.000 1A -> 2A 0.10680 1A -> 4A 0.69963 1B -> 2B -0.10680 1B -> 4B -0.69963 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.6062 eV 84.88 nm f=0.0000 =2.000 1A -> 5A 0.70647 1B -> 6B -0.70647 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.6062 eV 84.88 nm f=0.0000 =2.000 1A -> 6A -0.70647 1B -> 5B 0.70647 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 16.1287 eV 76.87 nm f=0.0634 =0.000 1A -> 2A 0.21057 1A -> 4A -0.68026 1B -> 2B 0.21057 1B -> 4B -0.68026 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 17.2758 eV 71.77 nm f=0.7117 =0.000 1A -> 5A 0.61300 1A -> 6A 0.35302 1B -> 5B 0.35295 1B -> 6B 0.61304 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 17.2758 eV 71.77 nm f=0.7117 =0.000 1A -> 5A -0.35302 1A -> 6A 0.61300 1B -> 5B 0.61304 1B -> 6B -0.35295 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 14:01:33 2021, 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 Wed Jan 20 14:01:33 2021, 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 Wed Jan 20 14:01:33 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:01:33 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:01:33 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:01:33 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:01:33 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.09706373574554 Leave Link 401 at Wed Jan 20 14:01:34 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.09391533483829 DIIS: error= 2.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.09391533483829 IErMin= 1 ErrMin= 2.72D-03 ErrMax= 2.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-04 BMatP= 2.55D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.475 Goal= None Shift= 0.000 Gap= 1.475 Goal= None Shift= 0.000 GapD= 1.475 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.93D-05 MaxDP=1.90D-03 OVMax= 7.96D-03 Cycle 2 Pass 0 IDiag 1: E= -1.09397975053719 Delta-E= -0.000064415699 Rises=F Damp=F DIIS: error= 5.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.09397975053719 IErMin= 2 ErrMin= 5.41D-04 ErrMax= 5.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-06 BMatP= 2.55D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.41D-03 Coeff-Com: 0.124D+00 0.876D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.123D+00 0.877D+00 Gap= 0.224 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=6.39D-04 DE=-6.44D-05 OVMax= 2.23D-03 Cycle 3 Pass 0 IDiag 1: E= -1.09398479103410 Delta-E= -0.000005040497 Rises=F Damp=F DIIS: error= 8.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.09398479103410 IErMin= 3 ErrMin= 8.03D-05 ErrMax= 8.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 8.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.115D+00 0.890D+00 Coeff: -0.560D-02 0.115D+00 0.890D+00 Gap= 0.224 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=7.81D-05 DE=-5.04D-06 OVMax= 2.87D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.09398528153195 Delta-E= -0.000000490498 Rises=F Damp=F DIIS: error= 9.64D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.09398528153195 IErMin= 1 ErrMin= 9.64D-07 ErrMax= 9.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 2.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.224 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=7.81D-05 DE=-4.90D-07 OVMax= 9.22D-07 Cycle 5 Pass 1 IDiag 1: E= -1.09398528153510 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.57D-08 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.09398528153510 IErMin= 2 ErrMin= 2.57D-08 ErrMax= 2.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-14 BMatP= 2.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.101D+01 Coeff: -0.131D-01 0.101D+01 Gap= 0.224 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.92D-09 MaxDP=4.63D-08 DE=-3.14D-12 OVMax= 9.19D-08 SCF Done: E(UB-LYP) = -1.09398528154 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.2799 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.547188200478D-01 PE=-2.818116385022D+00 EE= 4.623528922164D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:01:35 2021, MaxMem= 33554432 cpu: 0.7 (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 0.16364643D+02 **** Warning!!: The largest beta MO coefficient is 0.16364643D+02 Leave Link 801 at Wed Jan 20 14:01:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 3.361208262986806 Root 2 : 8.846153721401604 Root 3 : 11.497573198752260 Root 4 : 13.300265125545610 Root 5 : 13.321238142583770 Root 6 : 14.484139623473280 Root 7 : 14.484139623487180 Root 8 : 15.785257891600940 Root 9 : 17.123169461780700 Root 10 : 17.123169461798500 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001504221400394 Root 3 not converged, maximum delta is 0.001787316074897 Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.002587169377649 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.358502629815663 Change is -0.002705633171143 Root 2 : 8.844890808427442 Change is -0.001262912974162 Root 3 : 11.496587412962160 Change is -0.000985785790101 Root 4 : 13.299640025031830 Change is -0.000625100513779 Root 5 : 13.320553179657250 Change is -0.000684962926524 Root 6 : 14.484035624054250 Change is -0.000103999419023 Root 7 : 14.484035624068130 Change is -0.000103999419056 Root 8 : 15.782880368426140 Change is -0.002377523174802 Root 9 : 17.122923457834730 Change is -0.000246003945973 Root 10 : 17.122923457852120 Change is -0.000246003946378 Iteration 3 Dimension 23 NMult 20 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001240135594564 Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.002103913399727 Root 7 not converged, maximum delta is 0.002103913399731 Root 8 not converged, maximum delta is 0.001411651436223 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.358502629815761 Change is 0.000000000000098 Root 2 : 8.844336092999901 Change is -0.000554715427541 Root 3 : 11.496351320622320 Change is -0.000236092339836 Root 4 : 13.299640025031860 Change is 0.000000000000026 Root 5 : 13.320553179657250 Change is 0.000000000000000 Root 6 : 14.484035624054230 Change is -0.000000000000027 Root 7 : 14.484035624068040 Change is -0.000000000000091 Root 8 : 15.781966750376130 Change is -0.000913618050014 Root 9 : 17.122923457834870 Change is 0.000000000000136 Root 10 : 17.122923457852410 Change is 0.000000000000290 Iteration 4 Dimension 27 NMult 23 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.446459861411100 Root 7 not converged, maximum delta is 0.446459861411105 Root 8 not converged, maximum delta is 0.001334169473829 Root 9 not converged, maximum delta is 0.050772652719807 Root 10 not converged, maximum delta is 0.050772652719798 Excitation Energies [eV] at current iteration: Root 1 : 3.358502629815393 Change is -0.000000000000367 Root 2 : 8.844299716127509 Change is -0.000036376872393 Root 3 : 11.496351320622330 Change is 0.000000000000008 Root 4 : 13.299640025031990 Change is 0.000000000000136 Root 5 : 13.320553179657240 Change is -0.000000000000008 Root 6 : 14.484024012793460 Change is -0.000011611260764 Root 7 : 14.484024012796560 Change is -0.000011611271471 Root 8 : 15.781594588418420 Change is -0.000372161957710 Root 9 : 17.122923376892700 Change is -0.000000080942164 Root 10 : 17.122923376910310 Change is -0.000000080942098 Iteration 5 Dimension 32 NMult 27 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.395501074018765 Root 7 not converged, maximum delta is 0.395501074018769 Root 8 not converged, maximum delta is 0.001293344076930 Root 9 not converged, maximum delta is 0.079833620098278 Root 10 not converged, maximum delta is 0.079833620098272 Excitation Energies [eV] at current iteration: Root 1 : 3.358502629815712 Change is 0.000000000000318 Root 2 : 8.844299532093775 Change is -0.000000184033734 Root 3 : 11.496351320622300 Change is -0.000000000000029 Root 4 : 13.299640025031820 Change is -0.000000000000174 Root 5 : 13.320553179657250 Change is 0.000000000000008 Root 6 : 14.484022168300920 Change is -0.000001844492536 Root 7 : 14.484022168314790 Change is -0.000001844481778 Root 8 : 15.781407282073390 Change is -0.000187306345025 Root 9 : 17.122877240410140 Change is -0.000046136482559 Root 10 : 17.122877240428450 Change is -0.000046136481859 Iteration 6 Dimension 37 NMult 32 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.094666323908543 Root 7 not converged, maximum delta is 0.094666323908518 Root 8 has converged. Root 9 not converged, maximum delta is 0.001680442385292 Root 10 not converged, maximum delta is 0.001680442385268 Excitation Energies [eV] at current iteration: Root 1 : 3.358502629815761 Change is 0.000000000000049 Root 2 : 8.844296839944507 Change is -0.000002692149268 Root 3 : 11.496351320622290 Change is -0.000000000000015 Root 4 : 13.299640025031800 Change is -0.000000000000018 Root 5 : 13.320553179657260 Change is 0.000000000000012 Root 6 : 14.484021651314450 Change is -0.000000516986479 Root 7 : 14.484021651327410 Change is -0.000000516987376 Root 8 : 15.781385081964370 Change is -0.000022200109023 Root 9 : 17.122867859415230 Change is -0.000009380994915 Root 10 : 17.122867859433100 Change is -0.000009380995347 Iteration 7 Dimension 41 NMult 37 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.471477345324343 Root 7 not converged, maximum delta is 0.471477345324318 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.358502629815687 Change is -0.000000000000073 Root 2 : 8.844296839944551 Change is 0.000000000000045 Root 3 : 11.496351320622340 Change is 0.000000000000050 Root 4 : 13.299640025031830 Change is 0.000000000000030 Root 5 : 13.320553179657260 Change is 0.000000000000000 Root 6 : 14.484021631617180 Change is -0.000000019697262 Root 7 : 14.484021631621460 Change is -0.000000019705947 Root 8 : 15.781385081964340 Change is -0.000000000000030 Root 9 : 17.122867151917120 Change is -0.000000707498108 Root 10 : 17.122867151935060 Change is -0.000000707498039 Iteration 8 Dimension 43 NMult 41 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.368149045173991 Root 10 not converged, maximum delta is 0.368149045174073 Excitation Energies [eV] at current iteration: Root 1 : 3.358502629815761 Change is 0.000000000000073 Root 2 : 8.844296839944498 Change is -0.000000000000054 Root 3 : 11.496351320622340 Change is 0.000000000000000 Root 4 : 13.299640025031830 Change is 0.000000000000000 Root 5 : 13.320553179657280 Change is 0.000000000000024 Root 6 : 14.484021630667070 Change is -0.000000000950112 Root 7 : 14.484021630668580 Change is -0.000000000952882 Root 8 : 15.781385081964290 Change is -0.000000000000048 Root 9 : 17.122867151701240 Change is -0.000000000215874 Root 10 : 17.122867151713280 Change is -0.000000000221789 Iteration 9 Dimension 45 NMult 43 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.019078897754200 Root 7 not converged, maximum delta is 0.019078897754120 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.358502629815712 Change is -0.000000000000049 Root 2 : 8.844296839944525 Change is 0.000000000000027 Root 3 : 11.496351320622330 Change is -0.000000000000006 Root 4 : 13.299640025031870 Change is 0.000000000000044 Root 5 : 13.320553179657250 Change is -0.000000000000036 Root 6 : 14.484021630663240 Change is -0.000000000003828 Root 7 : 14.484021630668220 Change is -0.000000000000363 Root 8 : 15.781385081964350 Change is 0.000000000000063 Root 9 : 17.122867127603160 Change is -0.000000024098082 Root 10 : 17.122867127615520 Change is -0.000000024097756 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.102 Y2= 0.102 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.037 Y2= 0.037 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.005 Y2= 0.005 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.020 Y2= 0.020 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.6229 2.6338 0.5707 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.3569 0.1273 0.0492 9 1.2062 0.5022 0.0000 1.7072 0.7162 10 -0.5022 1.2062 0.0000 1.7072 0.7162 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5260 0.2767 0.5676 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.2109 0.0445 0.0511 9 -0.6467 -0.2693 0.0000 0.4907 0.5199 10 0.2693 -0.6467 0.0000 0.4907 0.5199 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.3307 -0.7944 0.0000 10 0.7944 0.3307 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.2922 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8502 -0.8502 -0.7057 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.5180 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.7944 -0.3307 10 0.0000 0.0000 0.0000 0.0000 0.3307 -0.7944 <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 0.0000 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 -282.1167 282.1167 0.0000 0.0000 10 282.1167 -282.1167 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8537 0.8537 0.5691 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.0752 0.0752 0.0502 9 -0.7801 -0.1352 0.0000 0.9153 0.6102 10 -0.1352 -0.7801 0.0000 0.9153 0.6102 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 3.3585 eV 369.17 nm f=0.0000 =2.000 1A -> 2A -0.73206 1A -> 4A 0.12094 1B -> 2B 0.73206 1B -> 4B -0.12094 1A <- 2A -0.21247 1B <- 2B 0.21247 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.970562575544 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 8.8443 eV 140.19 nm f=0.5707 =0.000 1A -> 2A 0.69228 1A -> 4A 0.19625 1B -> 2B 0.69228 1B -> 4B 0.19625 1A <- 2A -0.12684 1B <- 2B -0.12684 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.4964 eV 107.85 nm f=0.0000 =2.000 1A -> 3A 0.70684 1B -> 3B -0.70684 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.2996 eV 93.22 nm f=0.0000 =0.000 1A -> 3A 0.70562 1B -> 3B 0.70562 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 13.3206 eV 93.08 nm f=0.0000 =2.000 1A -> 2A 0.10297 1A -> 4A 0.70025 1B -> 2B -0.10297 1B -> 4B -0.70025 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.4840 eV 85.60 nm f=0.0000 =2.000 1A -> 5A 0.37912 1A -> 6A 0.59754 1B -> 5B -0.59753 1B -> 6B -0.37914 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.4840 eV 85.60 nm f=0.0000 =2.000 1A -> 5A -0.59754 1A -> 6A 0.37912 1B -> 5B -0.37914 1B -> 6B 0.59753 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 15.7814 eV 78.56 nm f=0.0492 =0.000 1A -> 2A 0.21110 1A -> 4A -0.68085 1B -> 2B 0.21110 1B -> 4B -0.68085 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 17.1229 eV 72.41 nm f=0.7162 =0.000 1A -> 5A 0.31921 1A -> 6A 0.63127 1B -> 5B 0.63126 1B -> 6B 0.31923 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 17.1229 eV 72.41 nm f=0.7162 =0.000 1A -> 5A 0.63127 1A -> 6A -0.31921 1B -> 5B -0.31923 1B -> 6B 0.63126 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 14:01:46 2021, MaxMem= 33554432 cpu: 9.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 17 2.551130 Leave Link 108 at Wed Jan 20 14:01:46 2021, 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 Wed Jan 20 14:01:46 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:01:46 2021, 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= 6.51D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:01:47 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:01:47 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:01:47 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.08851561275559 Leave Link 401 at Wed Jan 20 14:01:48 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.08567082416596 DIIS: error= 2.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.08567082416596 IErMin= 1 ErrMin= 2.57D-03 ErrMax= 2.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-04 BMatP= 2.15D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.443 Goal= None Shift= 0.000 Gap= 1.443 Goal= None Shift= 0.000 GapD= 1.443 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.52D-05 MaxDP=1.86D-03 OVMax= 7.44D-03 Cycle 2 Pass 0 IDiag 1: E= -1.08572679271064 Delta-E= -0.000055968545 Rises=F Damp=F DIIS: error= 4.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.08572679271064 IErMin= 2 ErrMin= 4.94D-04 ErrMax= 4.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-06 BMatP= 2.15D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.94D-03 Coeff-Com: 0.122D+00 0.878D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.121D+00 0.879D+00 Gap= 0.211 Goal= None Shift= 0.000 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=6.15D-04 DE=-5.60D-05 OVMax= 2.04D-03 Cycle 3 Pass 0 IDiag 1: E= -1.08573096733421 Delta-E= -0.000004174624 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.08573096733421 IErMin= 3 ErrMin= 7.17D-05 ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 6.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-02 0.113D+00 0.893D+00 Coeff: -0.543D-02 0.113D+00 0.893D+00 Gap= 0.211 Goal= None Shift= 0.000 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=7.30D-05 DE=-4.17D-06 OVMax= 2.57D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.08573166950890 Delta-E= -0.000000702175 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.08573166950890 IErMin= 1 ErrMin= 3.81D-06 ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 3.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.211 Goal= None Shift= 0.000 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=7.30D-05 DE=-7.02D-07 OVMax= 1.30D-06 Cycle 5 Pass 1 IDiag 1: E= -1.08573166952293 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 8.65D-08 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.08573166952293 IErMin= 2 ErrMin= 8.65D-08 ErrMax= 8.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-13 BMatP= 3.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-01 0.103D+01 Coeff: -0.273D-01 0.103D+01 Gap= 0.211 Goal= None Shift= 0.000 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.47D-09 MaxDP=4.12D-08 DE=-1.40D-11 OVMax= 5.04D-08 SCF Done: E(UB-LYP) = -1.08573166952 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.2868 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.437303018117D-01 PE=-2.773167475700D+00 EE= 4.517223868914D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:01:49 2021, MaxMem= 33554432 cpu: 0.7 (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 0.15527628D+02 **** Warning!!: The largest beta MO coefficient is 0.15527628D+02 Leave Link 801 at Wed Jan 20 14:01:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 4 was old state 5 New state 5 was old state 4 Excitation Energies [eV] at current iteration: Root 1 : 2.857712654575284 Root 2 : 8.588020140981760 Root 3 : 11.430380096227070 Root 4 : 13.106261429244680 Root 5 : 13.220206213700840 Root 6 : 14.375409649928360 Root 7 : 14.375409649942420 Root 8 : 15.461722420673550 Root 9 : 16.982098128511590 Root 10 : 16.982098128529160 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001565614712581 Root 4 not converged, maximum delta is 0.001186861651530 Root 5 not converged, maximum delta is 0.001362530053438 Root 6 not converged, maximum delta is 0.003241454742818 Root 7 not converged, maximum delta is 0.003241454742818 Root 8 has converged. Root 9 not converged, maximum delta is 0.001568915596881 Root 10 not converged, maximum delta is 0.001568915596883 Excitation Energies [eV] at current iteration: Root 1 : 2.852800939825395 Change is -0.004911714749890 Root 2 : 8.587795880669082 Change is -0.000224260312677 Root 3 : 11.429567813921850 Change is -0.000812282305221 Root 4 : 13.105320654546800 Change is -0.000940774697882 Root 5 : 13.219084238099140 Change is -0.001121975601700 Root 6 : 14.375321219768740 Change is -0.000088430159626 Root 7 : 14.375321219782960 Change is -0.000088430159463 Root 8 : 15.461191515352160 Change is -0.000530905321386 Root 9 : 16.981877529274680 Change is -0.000220599236915 Root 10 : 16.981877529291940 Change is -0.000220599237220 Iteration 3 Dimension 27 NMult 20 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 JSym2X= 0. DSYEVD-2 returned Info= 55 IAlg= 4 N= 27 NDim= 27 NE2= 1125326 trying DSYEV. Root 1 not converged, maximum delta is 0.001080351754881 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001439344744496 Root 5 not converged, maximum delta is 0.002649894621929 Root 6 not converged, maximum delta is 0.010589795009269 Root 7 not converged, maximum delta is 0.010589795009264 Root 8 has converged. Root 9 not converged, maximum delta is 0.001051824617767 Root 10 not converged, maximum delta is 0.001051824617764 Excitation Energies [eV] at current iteration: Root 1 : 2.851331050983228 Change is -0.001469888842166 Root 2 : 8.587795880669056 Change is -0.000000000000027 Root 3 : 11.429303423917640 Change is -0.000264390004207 Root 4 : 13.104821587389860 Change is -0.000499067156945 Root 5 : 13.217800648957260 Change is -0.001283589141884 Root 6 : 14.375317774154950 Change is -0.000003445613791 Root 7 : 14.375317774168820 Change is -0.000003445614139 Root 8 : 15.461191515352140 Change is -0.000000000000018 Root 9 : 16.981834570074460 Change is -0.000042959200222 Root 10 : 16.981834570092190 Change is -0.000042959199751 Iteration 4 Dimension 34 NMult 27 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 JSym2X= 0. Root 1 not converged, maximum delta is 0.002537458865103 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.001637653104157 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.062434832846768 Root 10 not converged, maximum delta is 0.062434832846775 Excitation Energies [eV] at current iteration: Root 1 : 2.842793400203057 Change is -0.008537650780172 Root 2 : 8.587795880669063 Change is 0.000000000000008 Root 3 : 11.429303423917690 Change is 0.000000000000042 Root 4 : 13.104666188661560 Change is -0.000155398728298 Root 5 : 13.217392446372800 Change is -0.000408202584460 Root 6 : 14.375316986608660 Change is -0.000000787546286 Root 7 : 14.375316986622740 Change is -0.000000787546081 Root 8 : 15.461191515352170 Change is 0.000000000000027 Root 9 : 16.981825418880240 Change is -0.000009151194213 Root 10 : 16.981825418897270 Change is -0.000009151194920 Iteration 5 Dimension 38 NMult 34 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 not converged, maximum delta is 0.001011444934088 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.002216639967233 Root 6 not converged, maximum delta is 0.055981551019448 Root 7 not converged, maximum delta is 0.055981551019443 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.841582188587870 Change is -0.001211211615187 Root 2 : 8.587795880669100 Change is 0.000000000000038 Root 3 : 11.429303423917640 Change is -0.000000000000042 Root 4 : 13.104653351495770 Change is -0.000012837165789 Root 5 : 13.217187283001360 Change is -0.000205163371435 Root 6 : 14.375316986608820 Change is 0.000000000000160 Root 7 : 14.375316986622550 Change is -0.000000000000196 Root 8 : 15.461191515352140 Change is -0.000000000000033 Root 9 : 16.981824728138470 Change is -0.000000690741774 Root 10 : 16.981824728156030 Change is -0.000000690741239 Iteration 6 Dimension 42 NMult 38 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.035322912254760 Root 10 not converged, maximum delta is 0.035322912254759 Excitation Energies [eV] at current iteration: Root 1 : 2.841244306189355 Change is -0.000337882398514 Root 2 : 8.587795880669072 Change is -0.000000000000029 Root 3 : 11.429303423917650 Change is 0.000000000000006 Root 4 : 13.104645689554160 Change is -0.000007661941609 Root 5 : 13.217169999914080 Change is -0.000017283087286 Root 6 : 14.375316819144830 Change is -0.000000167463994 Root 7 : 14.375316819157650 Change is -0.000000167464892 Root 8 : 15.461191515352090 Change is -0.000000000000042 Root 9 : 16.981824728138590 Change is 0.000000000000121 Root 10 : 16.981824728155570 Change is -0.000000000000462 Iteration 7 Dimension 44 NMult 42 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.096680342085147 Root 7 not converged, maximum delta is 0.096680342085149 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.841244306187764 Change is -0.000000000001591 Root 2 : 8.587795880668919 Change is -0.000000000000153 Root 3 : 11.429303423917560 Change is -0.000000000000086 Root 4 : 13.104645689554410 Change is 0.000000000000251 Root 5 : 13.217169999914080 Change is 0.000000000000006 Root 6 : 14.375316819141180 Change is -0.000000000003649 Root 7 : 14.375316819158950 Change is 0.000000000001299 Root 8 : 15.461191515351920 Change is -0.000000000000178 Root 9 : 16.981824709029350 Change is -0.000000019109238 Root 10 : 16.981824709045900 Change is -0.000000019109673 Iteration 8 Dimension 46 NMult 44 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.088620647533857 Root 10 not converged, maximum delta is 0.088620647533857 Excitation Energies [eV] at current iteration: Root 1 : 2.841244306189529 Change is 0.000000000001765 Root 2 : 8.587795880669043 Change is 0.000000000000124 Root 3 : 11.429303423917660 Change is 0.000000000000094 Root 4 : 13.104645689554150 Change is -0.000000000000263 Root 5 : 13.217169999914100 Change is 0.000000000000012 Root 6 : 14.375316797236600 Change is -0.000000021904577 Root 7 : 14.375316797249790 Change is -0.000000021909166 Root 8 : 15.461191515352160 Change is 0.000000000000248 Root 9 : 16.981824709028500 Change is -0.000000000000855 Root 10 : 16.981824709046150 Change is 0.000000000000260 Iteration 9 Dimension 48 NMult 46 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.015551318592170 Root 7 not converged, maximum delta is 0.015551318592172 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.841244306189442 Change is -0.000000000000087 Root 2 : 8.587795880668997 Change is -0.000000000000047 Root 3 : 11.429303423917640 Change is -0.000000000000014 Root 4 : 13.104645689554170 Change is 0.000000000000024 Root 5 : 13.217169999914120 Change is 0.000000000000020 Root 6 : 14.375316797236680 Change is 0.000000000000085 Root 7 : 14.375316797250520 Change is 0.000000000000731 Root 8 : 15.461191515352120 Change is -0.000000000000042 Root 9 : 16.981824706554770 Change is -0.000000002473731 Root 10 : 16.981824706572430 Change is -0.000000002473728 Iteration 10 Dimension 50 NMult 48 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.099188553703629 Root 10 not converged, maximum delta is 0.099188553703625 Excitation Energies [eV] at current iteration: Root 1 : 2.841244306189442 Change is 0.000000000000000 Root 2 : 8.587795880669150 Change is 0.000000000000153 Root 3 : 11.429303423917470 Change is -0.000000000000174 Root 4 : 13.104645689554170 Change is 0.000000000000000 Root 5 : 13.217169999914130 Change is 0.000000000000012 Root 6 : 14.375316797062730 Change is -0.000000000173950 Root 7 : 14.375316797077110 Change is -0.000000000173406 Root 8 : 15.461191515352110 Change is -0.000000000000006 Root 9 : 16.981824706555090 Change is 0.000000000000320 Root 10 : 16.981824706571990 Change is -0.000000000000441 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.141 Y2= 0.141 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.043 Y2= 0.043 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1=-1.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.022 Y2= 0.022 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.6555 2.7408 0.5767 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.3145 0.0989 0.0375 9 1.2582 -0.3848 0.0000 1.7312 0.7203 10 0.3848 1.2582 0.0000 1.7312 0.7203 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5210 0.2715 0.5734 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.1829 0.0335 0.0393 9 -0.6661 0.2037 0.0000 0.4852 0.5183 10 -0.2037 -0.6661 0.0000 0.4852 0.5183 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 -0.2598 -0.8496 0.0000 10 0.8496 -0.2598 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.3292 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8561 -0.8561 -0.7202 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.4666 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.8496 0.2598 10 0.0000 0.0000 0.0000 0.0000 -0.2598 -0.8496 <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 0.0000 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 9 231.2036 -231.2036 0.0000 0.0000 10 -231.2036 231.2036 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8625 0.8625 0.5750 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.0575 0.0575 0.0383 9 -0.8381 -0.0784 0.0000 0.9165 0.6110 10 -0.0784 -0.8381 0.0000 0.9165 0.6110 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 2.8412 eV 436.37 nm f=0.0000 =2.000 1A -> 2A -0.74466 1A -> 4A 0.12096 1B -> 2B 0.74466 1B -> 4B -0.12096 1A <- 2A -0.25110 1B <- 2B 0.25110 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.981317857982 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 8.5878 eV 144.37 nm f=0.5767 =0.000 1A -> 2A 0.69515 1A -> 4A 0.19411 1B -> 2B 0.69515 1B -> 4B 0.19411 1A <- 2A -0.13862 1B <- 2B -0.13862 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.4293 eV 108.48 nm f=0.0000 =2.000 1A -> 3A 0.70687 1B -> 3B -0.70687 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 13.1046 eV 94.61 nm f=0.0000 =2.000 1A -> 4A 0.70079 1B -> 4B -0.70079 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 13.2172 eV 93.81 nm f=0.0000 =0.000 1A -> 3A 0.70587 1B -> 3B 0.70587 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.3753 eV 86.25 nm f=0.0000 =2.000 1A -> 5A -0.10000 1A -> 6A 0.70058 1B -> 6B -0.70063 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.3753 eV 86.25 nm f=0.0000 =2.000 1A -> 5A -0.70058 1A -> 6A -0.10000 1B -> 5B 0.70063 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 15.4612 eV 80.19 nm f=0.0375 =0.000 1A -> 2A 0.21050 1A -> 4A -0.68150 1B -> 2B 0.21050 1B -> 4B -0.68150 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.9818 eV 73.01 nm f=0.7203 =0.000 1A -> 5A -0.31428 1A -> 6A 0.63375 1B -> 5B -0.31397 1B -> 6B 0.63390 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.9818 eV 73.01 nm f=0.7203 =0.000 1A -> 5A 0.63375 1A -> 6A 0.31428 1B -> 5B 0.63390 1B -> 6B 0.31397 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 14:02:00 2021, MaxMem= 33554432 cpu: 10.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 18 2.645617 Leave Link 108 at Wed Jan 20 14:02:00 2021, 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 Wed Jan 20 14:02:00 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:02:00 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:02:01 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:02:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:02:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.08025478065608 Leave Link 401 at Wed Jan 20 14:02:01 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.07763838081903 DIIS: error= 2.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.07763838081903 IErMin= 1 ErrMin= 2.43D-03 ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 1.82D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.421 Goal= None Shift= 0.000 Gap= 1.421 Goal= None Shift= 0.000 GapD= 1.421 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.10D-05 MaxDP=1.81D-03 OVMax= 6.95D-03 Cycle 2 Pass 0 IDiag 1: E= -1.07768701060985 Delta-E= -0.000048629791 Rises=F Damp=F DIIS: error= 4.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.07768701060985 IErMin= 2 ErrMin= 4.49D-04 ErrMax= 4.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-06 BMatP= 1.82D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03 Coeff-Com: 0.120D+00 0.880D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.119D+00 0.881D+00 Gap= 0.198 Goal= None Shift= 0.000 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.91D-05 MaxDP=5.90D-04 DE=-4.86D-05 OVMax= 1.87D-03 Cycle 3 Pass 0 IDiag 1: E= -1.07769047111936 Delta-E= -0.000003460510 Rises=F Damp=F DIIS: error= 6.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.07769047111936 IErMin= 3 ErrMin= 6.37D-05 ErrMax= 6.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 5.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-02 0.110D+00 0.895D+00 Coeff: -0.529D-02 0.110D+00 0.895D+00 Gap= 0.198 Goal= None Shift= 0.000 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=6.78D-05 DE=-3.46D-06 OVMax= 2.30D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.07769061627983 Delta-E= -0.000000145160 Rises=F Damp=F DIIS: error= 7.36D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.07769061627983 IErMin= 1 ErrMin= 7.36D-06 ErrMax= 7.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=6.78D-05 DE=-1.45D-07 OVMax= 2.26D-06 Cycle 5 Pass 1 IDiag 1: E= -1.07769061631810 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.07769061631810 IErMin= 2 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-13 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-01 0.102D+01 Coeff: -0.248D-01 0.102D+01 Gap= 0.198 Goal= None Shift= 0.000 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=8.46D-08 DE=-3.83D-11 OVMax= 2.85D-07 SCF Done: E(UB-LYP) = -1.07769061632 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.2918 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.342605512419D-01 PE=-2.731431823262D+00 EE= 4.414969352804D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:02:02 2021, MaxMem= 33554432 cpu: 0.7 (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 0.14723795D+02 **** Warning!!: The largest beta MO coefficient is 0.14723795D+02 Leave Link 801 at Wed Jan 20 14:02:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.329216429484140 Root 2 : 8.338313429695173 Root 3 : 11.369162144553770 Root 4 : 12.907408390814770 Root 5 : 13.141574321221300 Root 6 : 14.279209374656200 Root 7 : 14.279209374670300 Root 8 : 15.166331359752010 Root 9 : 16.852144694876580 Root 10 : 16.852144694894630 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001270512465536 Root 3 not converged, maximum delta is 0.001779592770640 Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.328767062739495 Change is -0.000449366744645 Root 2 : 8.337601567426081 Change is -0.000711862269093 Root 3 : 11.368341912556010 Change is -0.000820231997754 Root 4 : 12.907114909287740 Change is -0.000293481527031 Root 5 : 13.141186319306540 Change is -0.000388001914761 Root 6 : 14.279096696216630 Change is -0.000112678439570 Root 7 : 14.279096696230760 Change is -0.000112678439537 Root 8 : 15.165777267625570 Change is -0.000554092126438 Root 9 : 16.851943539031320 Change is -0.000201155845258 Root 10 : 16.851943539049200 Change is -0.000201155845433 Iteration 3 Dimension 22 NMult 20 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001158255238558 Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.328767062740413 Change is 0.000000000000918 Root 2 : 8.337291291434870 Change is -0.000310275991212 Root 3 : 11.368001634238120 Change is -0.000340278317894 Root 4 : 12.907114909287680 Change is -0.000000000000057 Root 5 : 13.141186319306550 Change is 0.000000000000012 Root 6 : 14.279096696216650 Change is 0.000000000000018 Root 7 : 14.279096696230740 Change is -0.000000000000021 Root 8 : 15.165739368935960 Change is -0.000037898689608 Root 9 : 16.851943539031200 Change is -0.000000000000124 Root 10 : 16.851943539049240 Change is 0.000000000000036 Iteration 4 Dimension 23 NMult 22 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001145418376947 Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.003700748239663 Root 10 not converged, maximum delta is 0.003700748239660 Excitation Energies [eV] at current iteration: Root 1 : 2.328767062739813 Change is -0.000000000000600 Root 2 : 8.337291291434928 Change is 0.000000000000059 Root 3 : 11.367774108324500 Change is -0.000227525913618 Root 4 : 12.907114909287830 Change is 0.000000000000153 Root 5 : 13.141186319306560 Change is 0.000000000000014 Root 6 : 14.279096696216710 Change is 0.000000000000066 Root 7 : 14.279096696230790 Change is 0.000000000000051 Root 8 : 15.165739368935950 Change is -0.000000000000012 Root 9 : 16.851943539031130 Change is -0.000000000000066 Root 10 : 16.851943539049240 Change is 0.000000000000000 Iteration 5 Dimension 26 NMult 23 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001395466993958 Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.151552629477408 Root 7 not converged, maximum delta is 0.151552629477372 Root 8 has converged. Root 9 not converged, maximum delta is 0.013026430866475 Root 10 not converged, maximum delta is 0.013026430866431 Excitation Energies [eV] at current iteration: Root 1 : 2.328767062739566 Change is -0.000000000000247 Root 2 : 8.337291291434889 Change is -0.000000000000039 Root 3 : 11.367650797458360 Change is -0.000123310866135 Root 4 : 12.907114909287760 Change is -0.000000000000077 Root 5 : 13.141186319306530 Change is -0.000000000000038 Root 6 : 14.279096368444760 Change is -0.000000327771958 Root 7 : 14.279096368457210 Change is -0.000000327773577 Root 8 : 15.165739368935980 Change is 0.000000000000027 Root 9 : 16.851900894356270 Change is -0.000042644674860 Root 10 : 16.851900894372690 Change is -0.000042644676549 Iteration 6 Dimension 31 NMult 26 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.014052983169900 Root 7 not converged, maximum delta is 0.014052983169847 Root 8 has converged. Root 9 not converged, maximum delta is 0.010045543420104 Root 10 not converged, maximum delta is 0.010045543420152 Excitation Energies [eV] at current iteration: Root 1 : 2.328767062739530 Change is -0.000000000000035 Root 2 : 8.337291291434898 Change is 0.000000000000009 Root 3 : 11.367621517143010 Change is -0.000029280315359 Root 4 : 12.907114909287740 Change is -0.000000000000018 Root 5 : 13.141186319306530 Change is 0.000000000000006 Root 6 : 14.279091884718970 Change is -0.000004483725782 Root 7 : 14.279091884732600 Change is -0.000004483724616 Root 8 : 15.165739368935970 Change is -0.000000000000003 Root 9 : 16.851892382173920 Change is -0.000008512182359 Root 10 : 16.851892382190960 Change is -0.000008512181730 Iteration 7 Dimension 35 NMult 31 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.002210095431547 Root 7 not converged, maximum delta is 0.002210095431561 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.328767062739672 Change is 0.000000000000141 Root 2 : 8.337291291434898 Change is 0.000000000000000 Root 3 : 11.367621517143030 Change is 0.000000000000021 Root 4 : 12.907114909287740 Change is 0.000000000000000 Root 5 : 13.141186319306540 Change is 0.000000000000012 Root 6 : 14.279091626729670 Change is -0.000000257989305 Root 7 : 14.279091626742450 Change is -0.000000257990145 Root 8 : 15.165739368935980 Change is 0.000000000000003 Root 9 : 16.851891894609140 Change is -0.000000487564772 Root 10 : 16.851891894627080 Change is -0.000000487563875 Convergence on energies, max DE= 4.88D-07. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.200 Y2= 0.200 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.050 Y2= 0.050 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.023 Y2= 0.023 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.6853 2.8402 0.5801 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.2715 0.0737 0.0274 9 1.3199 0.1074 0.0000 1.7536 0.7240 10 -0.1074 1.3199 0.0000 1.7536 0.7240 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5149 0.2651 0.5768 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.1559 0.0243 0.0291 9 -0.6904 -0.0562 0.0000 0.4798 0.5165 10 0.0562 -0.6904 0.0000 0.4798 0.5165 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0743 -0.9132 0.0000 10 0.9132 0.0743 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.3621 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8648 -0.8648 -0.7172 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.4125 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.9132 -0.0743 10 0.0000 0.0000 0.0000 0.0000 0.0743 -0.9132 <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 0.0000 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 -69.3799 69.3800 0.0000 0.0000 10 69.3800 -69.3799 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8677 0.8677 0.5785 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.0423 0.0423 0.0282 9 -0.9112 -0.0060 0.0000 0.9173 0.6115 10 -0.0060 -0.9112 0.0000 0.9173 0.6115 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 2.3288 eV 532.40 nm f=0.0000 =2.000 1A -> 2A -0.76393 1A -> 4A 0.12314 1B -> 2B 0.76393 1B -> 4B -0.12314 1A <- 2A -0.30224 1B <- 2B 0.30224 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.992109997755 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 8.3373 eV 148.71 nm f=0.5801 =0.000 1A -> 2A 0.69859 1A -> 4A 0.19103 1B -> 2B 0.69859 1B -> 4B 0.19103 1A <- 2A -0.15074 1B <- 2B -0.15074 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.3676 eV 109.07 nm f=0.0000 =2.000 1A -> 3A 0.70685 1B -> 3B -0.70685 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.9071 eV 96.06 nm f=0.0000 =2.000 1A -> 4A 0.70130 1B -> 4B -0.70130 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 13.1412 eV 94.35 nm f=0.0000 =0.000 1A -> 3A 0.70564 1B -> 3B 0.70564 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.2791 eV 86.83 nm f=0.0000 =2.000 1A -> 6A 0.70731 1B -> 6B -0.70732 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.2791 eV 86.83 nm f=0.0000 =2.000 1A -> 5A -0.70731 1B -> 5B 0.70732 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 15.1657 eV 81.75 nm f=0.0274 =0.000 1A -> 2A 0.20912 1A -> 4A -0.68241 1B -> 2B 0.20912 1B -> 4B -0.68241 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.8519 eV 73.57 nm f=0.7240 =0.000 1A -> 5A -0.23917 1A -> 6A 0.66574 1B -> 5B -0.23865 1B -> 6B 0.66593 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.8519 eV 73.57 nm f=0.7240 =0.000 1A -> 5A 0.66574 1A -> 6A 0.23917 1B -> 5B 0.66593 1B -> 6B 0.23865 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 14:02:10 2021, MaxMem= 33554432 cpu: 7.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 19 2.740103 Leave Link 108 at Wed Jan 20 14:02:10 2021, 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 Wed Jan 20 14:02:10 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:02:10 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:02:10 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:02:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:02:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.07229583658585 Leave Link 401 at Wed Jan 20 14:02:10 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.06984542595677 DIIS: error= 2.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.06984542595677 IErMin= 1 ErrMin= 2.29D-03 ErrMax= 2.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 1.54D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.407 Goal= None Shift= 0.000 Gap= 1.407 Goal= None Shift= 0.000 GapD= 1.407 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.69D-05 MaxDP=1.77D-03 OVMax= 6.50D-03 Cycle 2 Pass 0 IDiag 1: E= -1.06988770855326 Delta-E= -0.000042282596 Rises=F Damp=F DIIS: error= 4.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.06988770855326 IErMin= 2 ErrMin= 4.07D-04 ErrMax= 4.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-06 BMatP= 1.54D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03 Coeff-Com: 0.118D+00 0.882D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.117D+00 0.883D+00 Gap= 0.185 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=5.64D-04 DE=-4.23D-05 OVMax= 1.71D-03 Cycle 3 Pass 0 IDiag 1: E= -1.06989058181224 Delta-E= -0.000002873259 Rises=F Damp=F DIIS: error= 5.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.06989058181224 IErMin= 3 ErrMin= 5.64D-05 ErrMax= 5.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-08 BMatP= 4.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-02 0.107D+00 0.899D+00 Coeff: -0.517D-02 0.107D+00 0.899D+00 Gap= 0.185 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=6.27D-05 DE=-2.87D-06 OVMax= 2.05D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.06989039971949 Delta-E= 0.000000182093 Rises=F Damp=F DIIS: error= 5.91D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.06989039971949 IErMin= 1 ErrMin= 5.91D-06 ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-10 BMatP= 9.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.185 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=6.27D-05 DE= 1.82D-07 OVMax= 2.98D-06 Cycle 5 Pass 1 IDiag 1: E= -1.06989039975807 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.06989039975807 IErMin= 2 ErrMin= 1.50D-07 ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 9.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-01 0.103D+01 Coeff: -0.261D-01 0.103D+01 Gap= 0.185 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=9.06D-09 MaxDP=2.27D-07 DE=-3.86D-11 OVMax= 6.72D-07 SCF Done: E(UB-LYP) = -1.06989039976 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.2950 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.261654976170D-01 PE=-2.692660273169D+00 EE= 4.316545767663D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:02:11 2021, MaxMem= 33554432 cpu: 0.7 (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 0.13973465D+02 **** Warning!!: The largest beta MO coefficient is 0.13973465D+02 Leave Link 801 at Wed Jan 20 14:02:12 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 1.793832336780963 Root 2 : 8.093696514001342 Root 3 : 11.312286459652110 Root 4 : 12.726187705941030 Root 5 : 13.071465776135400 Root 6 : 14.194544029062450 Root 7 : 14.194544029074190 Root 8 : 14.894433616477840 Root 9 : 16.732603457631170 Root 10 : 16.732603457645550 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001173348276277 Root 5 not converged, maximum delta is 0.001266213357873 Root 6 not converged, maximum delta is 0.006458243577610 Root 7 not converged, maximum delta is 0.006458243577614 Root 8 not converged, maximum delta is 0.001894170823840 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.792341822980905 Change is -0.001490513800058 Root 2 : 8.093382050782402 Change is -0.000314463218941 Root 3 : 11.311857511950710 Change is -0.000428947701402 Root 4 : 12.725670294489340 Change is -0.000517411451695 Root 5 : 13.070366777526540 Change is -0.001098998608860 Root 6 : 14.194403882069670 Change is -0.000140146992782 Root 7 : 14.194403882081500 Change is -0.000140146992691 Root 8 : 14.893503574367820 Change is -0.000930042110020 Root 9 : 16.732400623849010 Change is -0.000202833782166 Root 10 : 16.732400623863220 Change is -0.000202833782333 Iteration 3 Dimension 25 NMult 20 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001306115631893 Root 5 not converged, maximum delta is 0.001765694464051 Root 6 not converged, maximum delta is 0.005212306258062 Root 7 not converged, maximum delta is 0.005212306258070 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.791214609607538 Change is -0.001127213373367 Root 2 : 8.093381202110496 Change is -0.000000848671906 Root 3 : 11.311857511950700 Change is -0.000000000000008 Root 4 : 12.725384950780000 Change is -0.000285343709341 Root 5 : 13.069558199530680 Change is -0.000808577995854 Root 6 : 14.194394469414140 Change is -0.000009412655526 Root 7 : 14.194394469425950 Change is -0.000009412655547 Root 8 : 14.893082159297610 Change is -0.000421415070215 Root 9 : 16.732400623592640 Change is -0.000000000256374 Root 10 : 16.732400623607050 Change is -0.000000000256166 Iteration 4 Dimension 29 NMult 25 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 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 0.002029064501611 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.511044857641737 Root 10 not converged, maximum delta is 0.511044857641644 Excitation Energies [eV] at current iteration: Root 1 : 1.791014062619800 Change is -0.000200546987738 Root 2 : 8.093381202110699 Change is 0.000000000000202 Root 3 : 11.311857511950630 Change is -0.000000000000073 Root 4 : 12.725340255252370 Change is -0.000044695527631 Root 5 : 13.069063868965080 Change is -0.000494330565598 Root 6 : 14.194394196903860 Change is -0.000000272510280 Root 7 : 14.194394196912400 Change is -0.000000272513552 Root 8 : 14.893082159299070 Change is 0.000000000001462 Root 9 : 16.732400622018910 Change is -0.000000001573721 Root 10 : 16.732400622019700 Change is -0.000000001587352 Iteration 5 Dimension 32 NMult 29 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 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 0.001927617619416 Root 6 not converged, maximum delta is 0.281295628009870 Root 7 not converged, maximum delta is 0.281295628009804 Root 8 has converged. Root 9 not converged, maximum delta is 0.039948042069123 Root 10 not converged, maximum delta is 0.039948042069069 Excitation Energies [eV] at current iteration: Root 1 : 1.791014062619754 Change is -0.000000000000046 Root 2 : 8.093381202110638 Change is -0.000000000000060 Root 3 : 11.311857511950590 Change is -0.000000000000036 Root 4 : 12.725340255252380 Change is 0.000000000000012 Root 5 : 13.068904758890010 Change is -0.000159110075078 Root 6 : 14.194394196905760 Change is 0.000000000001894 Root 7 : 14.194394196913130 Change is 0.000000000000734 Root 8 : 14.893082159299070 Change is 0.000000000000000 Root 9 : 16.732348166630600 Change is -0.000052455388313 Root 10 : 16.732348166636770 Change is -0.000052455382930 Iteration 6 Dimension 37 NMult 32 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.003884757125748 Root 7 not converged, maximum delta is 0.003884757125741 Root 8 has converged. Root 9 not converged, maximum delta is 0.448886050958606 Root 10 not converged, maximum delta is 0.448886050958574 Excitation Energies [eV] at current iteration: Root 1 : 1.791014062619938 Change is 0.000000000000184 Root 2 : 8.093381202110638 Change is 0.000000000000000 Root 3 : 11.311857511950610 Change is 0.000000000000021 Root 4 : 12.725340255252410 Change is 0.000000000000033 Root 5 : 13.068874273011320 Change is -0.000030485878687 Root 6 : 14.194394137265410 Change is -0.000000059640342 Root 7 : 14.194394137273300 Change is -0.000000059639838 Root 8 : 14.893082159299070 Change is 0.000000000000000 Root 9 : 16.732338961288950 Change is -0.000009205341654 Root 10 : 16.732338961303520 Change is -0.000009205333246 Iteration 7 Dimension 41 NMult 37 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.112327196741144 Root 7 not converged, maximum delta is 0.112327196741138 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.791014062619938 Change is 0.000000000000000 Root 2 : 8.093381202110628 Change is -0.000000000000011 Root 3 : 11.311857511950610 Change is 0.000000000000000 Root 4 : 12.725340255252380 Change is -0.000000000000033 Root 5 : 13.068874273011310 Change is -0.000000000000012 Root 6 : 14.194394127807020 Change is -0.000000009458392 Root 7 : 14.194394127810790 Change is -0.000000009462503 Root 8 : 14.893082159299070 Change is 0.000000000000006 Root 9 : 16.732338422819610 Change is -0.000000538469341 Root 10 : 16.732338422833810 Change is -0.000000538469713 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.310 Y2= 0.310 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.058 Y2= 0.058 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.023 Y2= 0.023 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.7128 2.9336 0.5817 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.2278 0.0519 0.0189 9 1.3126 -0.2272 0.0000 1.7746 0.7275 10 0.2272 1.3126 0.0000 1.7746 0.7275 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5079 0.2580 0.5783 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.1297 0.0168 0.0205 9 -0.6788 0.1175 0.0000 0.4746 0.5145 10 -0.1175 -0.6788 0.0000 0.4746 0.5145 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 -0.1610 -0.9300 0.0000 10 0.9300 -0.1610 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.3918 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8700 -0.8700 -0.7291 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.3553 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.9300 0.1610 10 0.0000 0.0000 0.0000 0.0000 -0.1610 -0.9300 <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 0.0000 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 9 149.4412 -149.4407 0.0000 0.0002 10 -149.4407 149.4412 0.0000 0.0002 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8700 0.8700 0.5800 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.0295 0.0295 0.0197 9 -0.8910 -0.0267 0.0000 0.9177 0.6118 10 -0.0267 -0.8910 0.0000 0.9177 0.6118 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 1.7910 eV 692.26 nm f=0.0000 =2.000 1A -> 2A -0.79819 1A -> 4A -0.12895 1B -> 2B 0.79819 1B -> 4B 0.12895 1A <- 2A -0.37974 1B <- 2B 0.37974 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1.00407184118 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 8.0934 eV 153.19 nm f=0.5817 =0.000 1A -> 2A 0.70240 1A -> 4A -0.18734 1B -> 2B 0.70240 1B -> 4B -0.18734 1A <- 2A -0.16319 1B <- 2B -0.16319 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.3119 eV 109.61 nm f=0.0000 =2.000 1A -> 3A 0.70689 1B -> 3B -0.70689 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.7253 eV 97.43 nm f=0.0000 =2.000 1A -> 4A -0.70181 1B -> 4B 0.70181 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 13.0689 eV 94.87 nm f=0.0000 =0.000 1A -> 3A 0.70583 1B -> 3B 0.70583 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.1944 eV 87.35 nm f=0.0000 =2.000 1A -> 5A 0.49499 1A -> 6A 0.50580 1B -> 5B -0.50547 1B -> 6B -0.49532 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.1944 eV 87.35 nm f=0.0000 =2.000 1A -> 5A -0.50580 1A -> 6A 0.49499 1B -> 5B -0.49532 1B -> 6B 0.50547 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 14.8931 eV 83.25 nm f=0.0189 =0.000 1A -> 2A 0.20712 1A -> 4A 0.68353 1B -> 2B 0.20712 1B -> 4B 0.68353 1A <- 2A -0.10236 1B <- 2B -0.10236 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.7323 eV 74.10 nm f=0.7275 =0.000 1A -> 6A 0.70439 1B -> 5B 0.70435 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.7323 eV 74.10 nm f=0.7275 =0.000 1A -> 5A 0.70439 1B -> 6B 0.70435 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 14:02:20 2021, MaxMem= 33554432 cpu: 8.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 20 2.834589 Leave Link 108 at Wed Jan 20 14:02:20 2021, 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 Wed Jan 20 14:02:20 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:02:20 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:02:21 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:02:21 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:02:21 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.06464711556371 Leave Link 401 at Wed Jan 20 14:02:21 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.06231139647959 DIIS: error= 2.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.06231139647959 IErMin= 1 ErrMin= 2.15D-03 ErrMax= 2.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.404 Goal= None Shift= 0.000 Gap= 1.404 Goal= None Shift= 0.000 GapD= 1.404 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.30D-05 MaxDP=1.72D-03 OVMax= 6.09D-03 Cycle 2 Pass 0 IDiag 1: E= -1.06234820301499 Delta-E= -0.000036806535 Rises=F Damp=F DIIS: error= 3.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.06234820301499 IErMin= 2 ErrMin= 3.69D-04 ErrMax= 3.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.69D-03 Coeff-Com: 0.116D+00 0.884D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.116D+00 0.884D+00 Gap= 0.174 Goal= None Shift= 0.000 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=5.38D-04 DE=-3.68D-05 OVMax= 1.56D-03 Cycle 3 Pass 0 IDiag 1: E= -1.06235059458495 Delta-E= -0.000002391570 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.06235059458495 IErMin= 3 ErrMin= 4.96D-05 ErrMax= 4.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-08 BMatP= 3.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-02 0.103D+00 0.902D+00 Coeff: -0.509D-02 0.103D+00 0.902D+00 Gap= 0.174 Goal= None Shift= 0.000 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=5.86D-05 DE=-2.39D-06 OVMax= 1.83D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.06235105091565 Delta-E= -0.000000456331 Rises=F Damp=F DIIS: error= 3.33D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.06235105091565 IErMin= 1 ErrMin= 3.33D-06 ErrMax= 3.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.174 Goal= None Shift= 0.000 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=5.86D-05 DE=-4.56D-07 OVMax= 1.21D-05 Cycle 5 Pass 1 IDiag 1: E= -1.06235105086721 Delta-E= 0.000000000048 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1.06235105091565 IErMin= 2 ErrMin= 2.45D-06 ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D+00 0.728D+00 Coeff: 0.272D+00 0.728D+00 Gap= 0.174 Goal= None Shift= 0.000 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=4.18D-06 DE= 4.84D-11 OVMax= 2.09D-05 Cycle 6 Pass 1 IDiag 1: E= -1.06235105075192 Delta-E= 0.000000000115 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -1.06235105091565 IErMin= 2 ErrMin= 2.45D-06 ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-01 0.614D+00 0.411D+00 Coeff: -0.252D-01 0.614D+00 0.411D+00 Gap= 0.174 Goal= None Shift= 0.000 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=2.50D-06 DE= 1.15D-10 OVMax= 1.26D-05 Cycle 7 Pass 1 IDiag 1: E= -1.06235105095499 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.06235105095499 IErMin= 4 ErrMin= 1.50D-08 ErrMax= 1.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-15 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-02 0.733D-01 0.497D-01 0.880D+00 Coeff: -0.333D-02 0.733D-01 0.497D-01 0.880D+00 Gap= 0.174 Goal= None Shift= 0.000 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=9.51D-10 MaxDP=2.09D-08 DE=-2.03D-10 OVMax= 5.92D-08 SCF Done: E(UB-LYP) = -1.06235105095 A.U. after 7 cycles NFock= 7 Conv=0.95D-09 -V/T= 2.2966 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.193148066630D-01 PE=-2.656625974021D+00 EE= 4.221753106767D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:02:22 2021, MaxMem= 33554432 cpu: 1.0 (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 0.13300622D+02 **** Warning!!: The largest beta MO coefficient is 0.13300622D+02 Leave Link 801 at Wed Jan 20 14:02:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 1.174036181157546 Root 2 : 7.856290158391078 Root 3 : 11.261691653752650 Root 4 : 12.558655973643940 Root 5 : 13.002440962020130 Root 6 : 14.120562590092060 Root 7 : 14.120562590107150 Root 8 : 14.643302522602590 Root 9 : 16.622830863669560 Root 10 : 16.622830863684420 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001588435625474 Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001865539870380 Root 7 not converged, maximum delta is 0.001865539870380 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.171856657308140 Change is -0.002179523849406 Root 2 : 7.855854478047279 Change is -0.000435680343800 Root 3 : 11.260807330258480 Change is -0.000884323494171 Root 4 : 12.558501950558300 Change is -0.000154023085636 Root 5 : 13.001902574836200 Change is -0.000538387183935 Root 6 : 14.120401054331220 Change is -0.000161535760842 Root 7 : 14.120401054346220 Change is -0.000161535760939 Root 8 : 14.642892441863810 Change is -0.000410080738787 Root 9 : 16.622635506779800 Change is -0.000195356889750 Root 10 : 16.622635506794420 Change is -0.000195356889992 Iteration 3 Dimension 23 NMult 20 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.005910932323296 Root 10 not converged, maximum delta is 0.005910932323283 Excitation Energies [eV] at current iteration: Root 1 : 1.171856657308281 Change is 0.000000000000140 Root 2 : 7.855854478047290 Change is 0.000000000000011 Root 3 : 11.260509438579640 Change is -0.000297891678841 Root 4 : 12.558501950558300 Change is 0.000000000000000 Root 5 : 13.001902574836190 Change is -0.000000000000014 Root 6 : 14.120385959156610 Change is -0.000015095174611 Root 7 : 14.120385959171040 Change is -0.000015095175176 Root 8 : 14.642892441863710 Change is -0.000000000000097 Root 9 : 16.622634740819110 Change is -0.000000765960698 Root 10 : 16.622634740833420 Change is -0.000000765961009 Iteration 4 Dimension 25 NMult 23 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.009301508984813 Root 7 not converged, maximum delta is 0.009301508984800 Root 8 has converged. Root 9 not converged, maximum delta is 0.003789100718325 Root 10 not converged, maximum delta is 0.003789100718332 Excitation Energies [eV] at current iteration: Root 1 : 1.171856657308140 Change is -0.000000000000140 Root 2 : 7.855854478047236 Change is -0.000000000000053 Root 3 : 11.260509438579600 Change is -0.000000000000044 Root 4 : 12.558501950558260 Change is -0.000000000000039 Root 5 : 13.001902574836170 Change is -0.000000000000018 Root 6 : 14.120385921048510 Change is -0.000000038108100 Root 7 : 14.120385921064230 Change is -0.000000038106807 Root 8 : 14.642892441863770 Change is 0.000000000000057 Root 9 : 16.622580676859020 Change is -0.000054063960090 Root 10 : 16.622580676873540 Change is -0.000054063959878 Iteration 5 Dimension 29 NMult 25 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.150233523573799 Root 7 not converged, maximum delta is 0.150233523573805 Root 8 has converged. Root 9 not converged, maximum delta is 0.027414859702033 Root 10 not converged, maximum delta is 0.027414859702029 Excitation Energies [eV] at current iteration: Root 1 : 1.171856657308000 Change is -0.000000000000140 Root 2 : 7.855854478047247 Change is 0.000000000000011 Root 3 : 11.260509438579650 Change is 0.000000000000051 Root 4 : 12.558501950558280 Change is 0.000000000000014 Root 5 : 13.001902574836210 Change is 0.000000000000038 Root 6 : 14.120383144580480 Change is -0.000002776468028 Root 7 : 14.120383144594930 Change is -0.000002776469303 Root 8 : 14.642892441863760 Change is -0.000000000000006 Root 9 : 16.622573632740580 Change is -0.000007044118435 Root 10 : 16.622573632755180 Change is -0.000007044118356 Iteration 6 Dimension 33 NMult 29 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.144940224229230 Root 7 not converged, maximum delta is 0.144940224229215 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.171856657308912 Change is 0.000000000000912 Root 2 : 7.855854478047268 Change is 0.000000000000021 Root 3 : 11.260509438579820 Change is 0.000000000000168 Root 4 : 12.558501950558290 Change is 0.000000000000020 Root 5 : 13.001902574836350 Change is 0.000000000000145 Root 6 : 14.120382966277770 Change is -0.000000178302707 Root 7 : 14.120382966294000 Change is -0.000000178300934 Root 8 : 14.642892441863820 Change is 0.000000000000057 Root 9 : 16.622573362672800 Change is -0.000000270067781 Root 10 : 16.622573362687830 Change is -0.000000270067355 Iteration 7 Dimension 35 NMult 33 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. DSYEVD-2 returned Info= 71 IAlg= 4 N= 35 NDim= 35 NE2= 868109 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.009812400200503 Root 7 not converged, maximum delta is 0.009812400200495 Root 8 has converged. Root 9 not converged, maximum delta is 0.028745704615560 Root 10 not converged, maximum delta is 0.028745704615569 Excitation Energies [eV] at current iteration: Root 1 : 1.171856657308159 Change is -0.000000000000753 Root 2 : 7.855854478047265 Change is -0.000000000000003 Root 3 : 11.260509438579650 Change is -0.000000000000166 Root 4 : 12.558501950558280 Change is -0.000000000000011 Root 5 : 13.001902574836320 Change is -0.000000000000032 Root 6 : 14.120382955044870 Change is -0.000000011232899 Root 7 : 14.120382955061130 Change is -0.000000011232863 Root 8 : 14.642892441863780 Change is -0.000000000000042 Root 9 : 16.622573362546030 Change is -0.000000000126773 Root 10 : 16.622573362560850 Change is -0.000000000126976 Iteration 8 Dimension 39 NMult 35 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.161725257809049 Root 7 not converged, maximum delta is 0.161725257809053 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.171856657308561 Change is 0.000000000000403 Root 2 : 7.855854478047290 Change is 0.000000000000024 Root 3 : 11.260509438579630 Change is -0.000000000000023 Root 4 : 12.558501950558260 Change is -0.000000000000029 Root 5 : 13.001902574836030 Change is -0.000000000000290 Root 6 : 14.120382954657450 Change is -0.000000000387425 Root 7 : 14.120382954671920 Change is -0.000000000389217 Root 8 : 14.642892441863790 Change is 0.000000000000012 Root 9 : 16.622573352423090 Change is -0.000000010122937 Root 10 : 16.622573352437810 Change is -0.000000010123039 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.595 Y2= 0.595 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.067 Y2= 0.067 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.024 Y2= 0.024 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.7382 3.0215 0.5815 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.1855 0.0344 0.0123 9 1.3387 -0.0435 0.0000 1.7941 0.7306 10 0.0435 1.3387 0.0000 1.7941 0.7306 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.5003 0.2503 0.5780 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.1052 0.0111 0.0137 9 -0.6849 0.0223 0.0000 0.4696 0.5124 10 -0.0223 -0.6849 0.0000 0.4696 0.5124 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 -0.0315 -0.9707 0.0000 10 0.9707 -0.0315 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.4182 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8772 -0.8772 -0.7239 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.2983 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.9707 0.0315 10 0.0000 0.0000 0.0000 0.0000 -0.0315 -0.9707 <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 0.0000 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 29.8573 -29.8573 0.0000 0.0000 10 -29.8573 29.8573 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 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8697 0.8697 0.5798 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.0195 0.0195 0.0130 9 -0.9169 -0.0010 0.0000 0.9178 0.6119 10 -0.0010 -0.9169 0.0000 0.9178 0.6119 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 1.1719 eV 1058.01 nm f=0.0000 =2.000 1A -> 2A -0.88019 1A -> 4A 0.14546 1B -> 2B 0.88019 1B -> 4B -0.14546 1A <- 2A -0.53028 1A <- 4A 0.12203 1B <- 2B 0.53028 1B <- 4B -0.12203 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1.01928610934 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 7.8559 eV 157.82 nm f=0.5815 =0.000 1A -> 2A 0.70658 1A -> 4A 0.18314 1B -> 2B 0.70658 1B -> 4B 0.18314 1A <- 2A -0.17593 1B <- 2B -0.17593 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.2605 eV 110.11 nm f=0.0000 =2.000 1A -> 3A 0.70692 1B -> 3B -0.70692 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.5585 eV 98.73 nm f=0.0000 =2.000 1A -> 4A 0.70222 1B -> 4B -0.70222 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 13.0019 eV 95.36 nm f=0.0000 =0.000 1A -> 3A 0.70556 1B -> 3B 0.70556 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.1204 eV 87.81 nm f=0.0000 =2.000 1A -> 5A 0.69991 1A -> 6A 0.10478 1B -> 5B -0.10478 1B -> 6B -0.69991 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.1204 eV 87.81 nm f=0.0000 =2.000 1A -> 5A 0.10478 1A -> 6A -0.69991 1B -> 5B 0.69991 1B -> 6B -0.10478 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 14.6429 eV 84.67 nm f=0.0123 =0.000 1A -> 2A 0.20456 1A -> 4A -0.68468 1B -> 2B 0.20456 1B -> 4B -0.68468 1A <- 2A -0.10477 1B <- 2B -0.10477 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.6226 eV 74.59 nm f=0.7306 =0.000 1A -> 5A 0.70738 1B -> 6B 0.70738 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.6226 eV 74.59 nm f=0.7306 =0.000 1A -> 6A 0.70738 1B -> 5B 0.70738 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 14:02:31 2021, MaxMem= 33554432 cpu: 8.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 21 2.929076 Leave Link 108 at Wed Jan 20 14:02:31 2021, 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 Wed Jan 20 14:02:31 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:02:31 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:02:31 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:02:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:02:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.05731221376425 Leave Link 401 at Wed Jan 20 14:02:32 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.05505071722643 DIIS: error= 2.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.05505071722643 IErMin= 1 ErrMin= 2.01D-03 ErrMax= 2.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.410 Goal= None Shift= 0.000 Gap= 1.410 Goal= None Shift= 0.000 GapD= 1.410 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.93D-05 MaxDP=1.66D-03 OVMax= 5.70D-03 Cycle 2 Pass 0 IDiag 1: E= -1.05508278400762 Delta-E= -0.000032066781 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.05508278400762 IErMin= 2 ErrMin= 3.34D-04 ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-06 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: 0.115D+00 0.885D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.115D+00 0.885D+00 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=5.11D-04 DE=-3.21D-05 OVMax= 1.43D-03 Cycle 3 Pass 0 IDiag 1: E= -1.05508477954721 Delta-E= -0.000001995540 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.05508477954721 IErMin= 3 ErrMin= 4.34D-05 ErrMax= 4.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-08 BMatP= 3.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-02 0.984D-01 0.907D+00 Coeff: -0.504D-02 0.984D-01 0.907D+00 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=5.27D-05 DE=-2.00D-06 OVMax= 1.62D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.05508597181087 Delta-E= -0.000001192264 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.05508597181087 IErMin= 1 ErrMin= 2.74D-06 ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 2.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=5.27D-05 DE=-1.19D-06 OVMax= 3.71D-06 Cycle 5 Pass 1 IDiag 1: E= -1.05508597183749 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 7.74D-08 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.05508597183749 IErMin= 2 ErrMin= 7.74D-08 ErrMax= 7.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-13 BMatP= 2.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-01 0.103D+01 Coeff: -0.310D-01 0.103D+01 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=2.38D-09 MaxDP=2.92D-08 DE=-2.66D-11 OVMax= 1.03D-07 SCF Done: E(UB-LYP) = -1.05508597184 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.2968 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.135905225106D-01 PE=-2.623121487715D+00 EE= 4.130403426638D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:02:33 2021, MaxMem= 33554432 cpu: 0.7 (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 0.12720501D+02 **** Warning!!: The largest beta MO coefficient is 0.12720501D+02 Leave Link 801 at Wed Jan 20 14:02:33 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. No map to state 1 Excitation Energies [eV] at current iteration: Root 1 : -0.355387335499686 Root 2 : 7.625177330271308 Root 3 : 11.214264617033630 Root 4 : 12.405533451689570 Root 5 : 12.940343531167790 Root 6 : 14.056476060920240 Root 7 : 14.056476060936080 Root 8 : 14.413922085088550 Root 9 : 16.522391893558760 Root 10 : 16.522391893577970 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 not converged, maximum delta is 0.001051224053913 Root 4 not converged, maximum delta is 0.001188481189787 Root 5 not converged, maximum delta is 0.001453291956544 Root 6 not converged, maximum delta is 0.002301404186164 Root 7 not converged, maximum delta is 0.002301404186168 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.362968227893315 Root 2 : 7.624648687338524 Change is -0.000528642932783 Root 3 : 11.213701359649960 Change is -0.000563257383672 Root 4 : 12.405004335051100 Change is -0.000529116638464 Root 5 : 12.939359919513310 Change is -0.000983611654485 Root 6 : 14.056357542820010 Change is -0.000118518100224 Root 7 : 14.056357542835710 Change is -0.000118518100375 Root 8 : 14.413374560011260 Change is -0.000547525077283 Root 9 : 16.522214250936610 Change is -0.000177642622150 Root 10 : 16.522214250955890 Change is -0.000177642622077 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 not converged, maximum delta is 0.001094051081167 Root 4 not converged, maximum delta is 0.001098510785296 Root 5 not converged, maximum delta is 0.002168252149310 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.303920989643258 Root 10 not converged, maximum delta is 0.303920989643259 Excitation Energies [eV] at current iteration: Root 1 : -0.371616053503229 Root 2 : 7.624648687338558 Change is 0.000000000000033 Root 3 : 11.213442005546880 Change is -0.000259354103076 Root 4 : 12.404761002855510 Change is -0.000243332195594 Root 5 : 12.938546762012620 Change is -0.000813157500687 Root 6 : 14.056347423243380 Change is -0.000010119576634 Root 7 : 14.056347423258690 Change is -0.000010119577017 Root 8 : 14.413374560011290 Change is 0.000000000000030 Root 9 : 16.522213599456360 Change is -0.000000651480241 Root 10 : 16.522213599467960 Change is -0.000000651487930 Iteration 4 Dimension 32 NMult 26 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 not converged, maximum delta is 0.002155139164248 Root 4 has converged. Root 5 not converged, maximum delta is 0.002616929416072 Root 6 not converged, maximum delta is 0.001694275229394 Root 7 not converged, maximum delta is 0.001694275229385 Root 8 has converged. Root 9 not converged, maximum delta is 0.045298155229910 Root 10 not converged, maximum delta is 0.045298155229897 Excitation Energies [eV] at current iteration: Root 1 : -0.381856590922846 Root 2 : 7.624648687338535 Change is -0.000000000000023 Root 3 : 11.213085980335620 Change is -0.000356025211257 Root 4 : 12.404690966161100 Change is -0.000070036694411 Root 5 : 12.938069256474590 Change is -0.000477505538026 Root 6 : 14.056347405797700 Change is -0.000000017445685 Root 7 : 14.056347405814270 Change is -0.000000017444422 Root 8 : 14.413374560011300 Change is 0.000000000000009 Root 9 : 16.522160608398890 Change is -0.000052991057476 Root 10 : 16.522160608411370 Change is -0.000052991056590 Iteration 5 Dimension 39 NMult 32 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 not converged, maximum delta is 0.001120393996603 Root 4 has converged. Root 5 not converged, maximum delta is 0.001596217167375 Root 6 not converged, maximum delta is 0.032983894043782 Root 7 not converged, maximum delta is 0.032983894043752 Root 8 has converged. Root 9 not converged, maximum delta is 0.224769682244210 Root 10 not converged, maximum delta is 0.224769682244239 Excitation Energies [eV] at current iteration: Root 1 : -0.382571987166312 Root 2 : 7.624648687338621 Change is 0.000000000000086 Root 3 : 11.212985306818270 Change is -0.000100673517355 Root 4 : 12.404690620329150 Change is -0.000000345831945 Root 5 : 12.937914290073040 Change is -0.000154966401555 Root 6 : 14.056344613715160 Change is -0.000002792082539 Root 7 : 14.056344613730710 Change is -0.000002792083564 Root 8 : 14.413374560011250 Change is -0.000000000000051 Root 9 : 16.522153545962470 Change is -0.000007062436421 Root 10 : 16.522153545979210 Change is -0.000007062432164 Iteration 6 Dimension 46 NMult 39 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.217068648966607 Root 7 not converged, maximum delta is 0.217068648966605 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.382709314465256 Root 2 : 7.624648687338524 Change is -0.000000000000097 Root 3 : 11.212933997112820 Change is -0.000051309705454 Root 4 : 12.404690476929480 Change is -0.000000143399676 Root 5 : 12.937863550863930 Change is -0.000050739209107 Root 6 : 14.056344487936710 Change is -0.000000125778448 Root 7 : 14.056344487946740 Change is -0.000000125783968 Root 8 : 14.413374560011240 Change is -0.000000000000009 Root 9 : 16.522153212024300 Change is -0.000000333938165 Root 10 : 16.522153212040490 Change is -0.000000333938721 Iteration 7 Dimension 49 NMult 46 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.016988795985101 Root 10 not converged, maximum delta is 0.016988795985110 Excitation Energies [eV] at current iteration: Root 1 : -0.382730210875791 Root 2 : 7.624648687338524 Change is 0.000000000000000 Root 3 : 11.212933997112880 Change is 0.000000000000066 Root 4 : 12.404689106801810 Change is -0.000001370127672 Root 5 : 12.937863550863890 Change is -0.000000000000038 Root 6 : 14.056344481983330 Change is -0.000000005953382 Root 7 : 14.056344481993330 Change is -0.000000005953406 Root 8 : 14.413374560011260 Change is 0.000000000000021 Root 9 : 16.522153211938710 Change is -0.000000000085596 Root 10 : 16.522153211957330 Change is -0.000000000083149 Iteration 8 Dimension 52 NMult 49 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.244338277554028 Root 7 not converged, maximum delta is 0.244338277554005 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.382731777878226 Root 2 : 7.624648687338569 Change is 0.000000000000044 Root 3 : 11.212933997112850 Change is -0.000000000000030 Root 4 : 12.404688894296910 Change is -0.000000212504899 Root 5 : 12.937863550863940 Change is 0.000000000000050 Root 6 : 14.056344481980120 Change is -0.000000000003205 Root 7 : 14.056344481995870 Change is 0.000000000002538 Root 8 : 14.413374560011220 Change is -0.000000000000045 Root 9 : 16.522153204855410 Change is -0.000000007083299 Root 10 : 16.522153204874230 Change is -0.000000007083105 Iteration 9 Dimension 55 NMult 52 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.019519876802349 Root 10 not converged, maximum delta is 0.019519876802344 Excitation Energies [eV] at current iteration: Root 1 : -0.382732159622239 Root 2 : 7.624648687338634 Change is 0.000000000000065 Root 3 : 11.212933997112770 Change is -0.000000000000080 Root 4 : 12.404688894118450 Change is -0.000000000178462 Root 5 : 12.937863550863930 Change is -0.000000000000012 Root 6 : 14.056344481535820 Change is -0.000000000444300 Root 7 : 14.056344481551430 Change is -0.000000000444439 Root 8 : 14.413374560011270 Change is 0.000000000000051 Root 9 : 16.522153204855220 Change is -0.000000000000190 Root 10 : 16.522153204874000 Change is -0.000000000000233 Iteration 10 Dimension 57 NMult 55 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.007589836407942 Root 7 not converged, maximum delta is 0.007589836407943 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.382732159622454 Root 2 : 7.624648687338569 Change is -0.000000000000065 Root 3 : 11.212933997113000 Change is 0.000000000000227 Root 4 : 12.404688894118430 Change is -0.000000000000020 Root 5 : 12.937863550863910 Change is -0.000000000000020 Root 6 : 14.056344481535680 Change is -0.000000000000145 Root 7 : 14.056344481551360 Change is -0.000000000000076 Root 8 : 14.413374560011260 Change is -0.000000000000006 Root 9 : 16.522153204045910 Change is -0.000000000809309 Root 10 : 16.522153204065250 Change is -0.000000000808744 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= NaN Y2= NaN X2-Y2-1= NaN S2Grnd= 0.000 Ra= NaN Rb= NaN T= NaN S2Ext= NaN S2= NaN ExtSpn: IState= 2 X2= 1.077 Y2= 0.077 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.025 Y2= 0.025 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 NaN NaN NaN NaN NaN 2 0.0000 0.0000 1.7612 3.1019 0.5794 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.1437 0.0207 0.0073 9 1.3407 0.1212 0.0000 1.8122 0.7335 10 -0.1212 1.3407 0.0000 1.8122 0.7335 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 NaN NaN NaN NaN NaN 2 0.0000 0.0000 -0.4919 0.2420 0.5758 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.0820 0.0067 0.0085 9 -0.6790 -0.0614 0.0000 0.4647 0.5103 10 0.0614 -0.6790 0.0000 0.4647 0.5103 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 NaN NaN NaN 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0899 -0.9944 0.0000 10 0.9944 0.0899 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 NaN NaN NaN NaN NaN NaN 2 0.0000 0.0000 -1.4410 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8810 -0.8810 -0.7374 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.2401 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.9944 -0.0899 10 0.0000 0.0000 0.0000 0.0000 0.0899 -0.9944 <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 NaN NaN NaN NaN 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 NaN NaN NaN NaN 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 0.0000 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 -85.2475 85.2475 0.0000 0.0000 10 85.2475 -85.2475 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 NaN NaN NaN NaN NaN 2 0.0000 0.0000 -0.8664 0.8664 0.5776 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.0118 0.0118 0.0079 9 -0.9103 -0.0074 0.0000 0.9177 0.6118 10 -0.0074 -0.9103 0.0000 0.9177 0.6118 Excitation energies and oscillator strengths: LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 CIS wavefunction symmetry could not be determined. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 7.6246 eV 162.61 nm f=0.5794 =0.000 1A -> 2A 0.71112 1A -> 4A 0.17857 1B -> 2B 0.71112 1B -> 4B 0.17857 1A <- 2A -0.18893 1B <- 2B -0.18893 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.2129 eV 110.57 nm f=0.0000 =2.000 1A -> 3A 0.70690 1B -> 3B -0.70690 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.4047 eV 99.95 nm f=0.0000 =2.000 1A -> 4A 0.70262 1B -> 4B -0.70262 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.9379 eV 95.83 nm f=0.0000 =0.000 1A -> 3A 0.70581 1B -> 3B 0.70581 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.0563 eV 88.21 nm f=0.0000 =2.000 1A -> 5A 0.52938 1A -> 6A -0.46971 1B -> 5B 0.46968 1B -> 6B -0.52940 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.0563 eV 88.21 nm f=0.0000 =2.000 1A -> 5A -0.46971 1A -> 6A -0.52938 1B -> 5B 0.52940 1B -> 6B 0.46968 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 14.4134 eV 86.02 nm f=0.0073 =0.000 1A -> 2A 0.20166 1A -> 4A -0.68591 1B -> 2B 0.20166 1B -> 4B -0.68591 1A <- 2A -0.10694 1B <- 2B -0.10694 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.5222 eV 75.04 nm f=0.7335 =0.000 1A -> 5A 0.56308 1A -> 6A -0.42819 1B -> 5B -0.42816 1B -> 6B 0.56310 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.5222 eV 75.04 nm f=0.7335 =0.000 1A -> 5A 0.42819 1A -> 6A 0.56308 1B -> 5B 0.56310 1B -> 6B 0.42816 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 14:02:46 2021, MaxMem= 33554432 cpu: 11.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 22 3.023562 Leave Link 108 at Wed Jan 20 14:02:46 2021, 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 Wed Jan 20 14:02:46 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:02:46 2021, 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= 1.07D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:02:46 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:02:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:02:47 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.05029049682989 Leave Link 401 at Wed Jan 20 14:02:47 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.04807270575949 DIIS: error= 1.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.04807270575949 IErMin= 1 ErrMin= 1.88D-03 ErrMax= 1.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-05 BMatP= 9.31D-05 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.426 Goal= None Shift= 0.000 Gap= 1.426 Goal= None Shift= 0.000 GapD= 1.426 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.58D-05 MaxDP=1.61D-03 OVMax= 5.33D-03 Cycle 2 Pass 0 IDiag 1: E= -1.04810065790876 Delta-E= -0.000027952149 Rises=F Damp=F DIIS: error= 3.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.04810065790876 IErMin= 2 ErrMin= 3.02D-04 ErrMax= 3.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 9.31D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 Coeff-Com: 0.115D+00 0.885D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.115D+00 0.885D+00 Gap= 0.152 Goal= None Shift= 0.000 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=4.85D-04 DE=-2.80D-05 OVMax= 1.31D-03 Cycle 3 Pass 0 IDiag 1: E= -1.04810232696464 Delta-E= -0.000001669056 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.04810232696464 IErMin= 3 ErrMin= 3.78D-05 ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-08 BMatP= 2.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-02 0.936D-01 0.911D+00 Coeff: -0.501D-02 0.936D-01 0.911D+00 Gap= 0.152 Goal= None Shift= 0.000 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=4.79D-05 DE=-1.67D-06 OVMax= 1.43D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.04810320784841 Delta-E= -0.000000880884 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.04810320784841 IErMin= 1 ErrMin= 2.84D-06 ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-10 BMatP= 3.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.152 Goal= None Shift= 0.000 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=4.79D-05 DE=-8.81D-07 OVMax= 5.11D-06 Cycle 5 Pass 1 IDiag 1: E= -1.04810320789268 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.04810320789268 IErMin= 2 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 3.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-01 0.103D+01 Coeff: -0.254D-01 0.103D+01 Gap= 0.152 Goal= None Shift= 0.000 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=5.34D-07 DE=-4.43D-11 OVMax= 2.77D-06 Cycle 6 Pass 1 IDiag 1: E= -1.04810320788793 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 6.15D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1.04810320789268 IErMin= 2 ErrMin= 2.03D-07 ErrMax= 6.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-12 BMatP= 1.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-01 0.750D+00 0.272D+00 Coeff: -0.215D-01 0.750D+00 0.272D+00 Gap= 0.152 Goal= None Shift= 0.000 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=4.22D-07 DE= 4.75D-12 OVMax= 2.22D-06 Cycle 7 Pass 1 IDiag 1: E= -1.04810320789334 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.04810320789334 IErMin= 4 ErrMin= 4.05D-08 ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-14 BMatP= 1.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.231D-01 0.677D-01 0.910D+00 Coeff: -0.117D-02 0.231D-01 0.677D-01 0.910D+00 Gap= 0.152 Goal= None Shift= 0.000 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.17D-09 MaxDP=3.12D-08 DE=-5.41D-12 OVMax= 1.38D-07 SCF Done: E(UB-LYP) = -1.04810320789 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.2957 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.088840858322D-01 PE=-2.591956373618D+00 EE= 4.042333245241D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:02:49 2021, MaxMem= 33554432 cpu: 1.0 (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 0.12570172D+02 **** Warning!!: The largest beta MO coefficient is 0.12570172D+02 Leave Link 801 at Wed Jan 20 14:02:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 10 dimension of matrix: 138 *** WARNING: Number of orthogonal guesses is 9 Iteration 1 Dimension 9 NMult 0 NNew 9 CISAX will form 9 AO SS matrices at one time. NMat= 9 NSing= 9 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 7.400222470465792 Root 2 : 11.169904432688140 Root 3 : 12.261766005213580 Root 4 : 12.879004872241350 Root 5 : 14.001782450914460 Root 6 : 14.001782450929050 Root 7 : 14.203676002627940 Root 8 : 16.430958384829850 Root 9 : 16.430958384844970 Iteration 2 Dimension 18 NMult 9 NNew 9 CISAX will form 9 AO SS matrices at one time. NMat= 9 NSing= 9 JSym2X= 0. Root 1 not converged, maximum delta is 0.001029956684741 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.001657840005404 Root 8 has converged. Root 9 has converged. Excitation Energies [eV] at current iteration: Root 1 : 7.399490206151990 Change is -0.000732264313802 Root 2 : 11.169550535327980 Change is -0.000353897360158 Root 3 : 12.261742577150430 Change is -0.000023428063151 Root 4 : 12.878484219743610 Change is -0.000520652497741 Root 5 : 14.001672166944590 Change is -0.000110283969864 Root 6 : 14.001672166959180 Change is -0.000110283969876 Root 7 : 14.202715850932870 Change is -0.000960151695065 Root 8 : 16.430781600973120 Change is -0.000176783856737 Root 9 : 16.430781600988200 Change is -0.000176783856773 Iteration 3 Dimension 20 NMult 18 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 not converged, maximum delta is 0.001361692585982 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.002179428880417 Root 8 has converged. Root 9 has converged. Excitation Energies [eV] at current iteration: Root 1 : 7.398959981487046 Change is -0.000530224664944 Root 2 : 11.169550535327960 Change is -0.000000000000015 Root 3 : 12.261742577150450 Change is 0.000000000000027 Root 4 : 12.878484219743630 Change is 0.000000000000020 Root 5 : 14.001672166944650 Change is 0.000000000000051 Root 6 : 14.001672166959110 Change is -0.000000000000063 Root 7 : 14.201671628936650 Change is -0.001044221996225 Root 8 : 16.430781600972940 Change is -0.000000000000178 Root 9 : 16.430781600988180 Change is -0.000000000000015 Iteration 4 Dimension 22 NMult 20 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Excitation Energies [eV] at current iteration: Root 1 : 7.398924233535524 Change is -0.000035747951521 Root 2 : 11.169550535327990 Change is 0.000000000000023 Root 3 : 12.261742577150390 Change is -0.000000000000060 Root 4 : 12.878484219743520 Change is -0.000000000000109 Root 5 : 14.001672166944650 Change is 0.000000000000006 Root 6 : 14.001672166959200 Change is 0.000000000000082 Root 7 : 14.201497593567920 Change is -0.000174035368731 Root 8 : 16.430781600973010 Change is 0.000000000000069 Root 9 : 16.430781600988090 Change is -0.000000000000094 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.087 Y2= 0.087 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.006 Y2= 0.006 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.026 Y2= 0.026 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 1.7810 3.1719 0.5750 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.1014 0.0103 0.0036 8 1.3522 -0.0226 0.0000 1.8289 0.7362 9 0.0226 1.3522 0.0000 1.8289 0.7362 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4827 0.2330 0.5712 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 -0.0594 0.0035 0.0045 8 -0.6781 0.0113 0.0000 0.4600 0.5078 9 -0.0113 -0.6781 0.0000 0.4600 0.5078 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 -0.0171 -1.0252 0.0000 9 1.0252 -0.0171 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.4594 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8867 -0.8867 -0.7303 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 -0.1795 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 -1.0252 0.0171 9 0.0000 0.0000 0.0000 0.0000 -0.0171 -1.0252 <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 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 0.0000 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 16.3570 -16.3578 0.0000 -0.0002 9 -16.3578 16.3570 0.0000 -0.0002 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8596 0.8596 0.5731 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 -0.0060 0.0060 0.0040 8 -0.9169 -0.0003 0.0000 0.9172 0.6115 9 -0.0003 -0.9169 0.0000 0.9172 0.6115 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 1.000-?Sym 7.3989 eV 167.57 nm f=0.5750 =0.000 1A -> 2A 0.71602 1A -> 4A 0.17367 1B -> 2B 0.71602 1B -> 4B 0.17367 1A <- 2A -0.20216 1B <- 2B -0.20216 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.776197733645 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 11.1696 eV 111.00 nm f=0.0000 =2.000 1A -> 3A 0.70695 1B -> 3B -0.70695 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.2617 eV 101.11 nm f=0.0000 =2.000 1A -> 4A 0.70161 1B -> 4B -0.70161 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 12.8785 eV 96.27 nm f=0.0000 =0.000 1A -> 3A 0.70551 1B -> 3B 0.70551 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 14.0017 eV 88.55 nm f=0.0000 =2.000 1A -> 5A -0.41203 1A -> 6A 0.57542 1B -> 5B 0.41203 1B -> 6B -0.57542 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.0017 eV 88.55 nm f=0.0000 =2.000 1A -> 5A -0.57542 1A -> 6A -0.41203 1B -> 5B 0.57542 1B -> 6B 0.41203 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 14.2015 eV 87.30 nm f=0.0036 =0.000 1A -> 2A 0.19849 1A -> 4A -0.68717 1B -> 2B 0.19849 1B -> 4B -0.68717 1A <- 2A -0.10887 1B <- 2B -0.10887 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 16.4308 eV 75.46 nm f=0.7362 =0.000 1A -> 5A -0.43334 1A -> 6A 0.55910 1B -> 5B -0.43334 1B -> 6B 0.55910 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.4308 eV 75.46 nm f=0.7362 =0.000 1A -> 5A 0.55910 1A -> 6A 0.43334 1B -> 5B 0.55910 1B -> 6B 0.43334 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 9 LETran= 172. Leave Link 914 at Wed Jan 20 14:02:54 2021, MaxMem= 33554432 cpu: 4.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 23 3.118048 Leave Link 108 at Wed Jan 20 14:02:55 2021, 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 Wed Jan 20 14:02:55 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:02:55 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:02:55 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:02:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:02:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.04357866705141 Leave Link 401 at Wed Jan 20 14:02:56 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.04138113862516 DIIS: error= 1.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.04138113862516 IErMin= 1 ErrMin= 1.74D-03 ErrMax= 1.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-05 BMatP= 7.86D-05 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.450 Goal= None Shift= 0.000 Gap= 1.450 Goal= None Shift= 0.000 GapD= 1.450 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.27D-05 MaxDP=1.55D-03 OVMax= 4.99D-03 Cycle 2 Pass 0 IDiag 1: E= -1.04140552260581 Delta-E= -0.000024383981 Rises=F Damp=F DIIS: error= 2.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.04140552260581 IErMin= 2 ErrMin= 2.75D-04 ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 7.86D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 Coeff-Com: 0.115D+00 0.885D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.114D+00 0.886D+00 Gap= 0.142 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=4.60D-04 DE=-2.44D-05 OVMax= 1.20D-03 Cycle 3 Pass 0 IDiag 1: E= -1.04140692199958 Delta-E= -0.000001399394 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.04140692199958 IErMin= 3 ErrMin= 3.28D-05 ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 2.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-02 0.883D-01 0.917D+00 Coeff: -0.500D-02 0.883D-01 0.917D+00 Gap= 0.142 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=4.32D-05 DE=-1.40D-06 OVMax= 1.26D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.04140676566349 Delta-E= 0.000000156336 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.04140676566349 IErMin= 1 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=4.32D-05 DE= 1.56D-07 OVMax= 6.53D-06 Cycle 5 Pass 1 IDiag 1: E= -1.04140676573003 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.04140676573003 IErMin= 2 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-13 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-01 0.102D+01 Coeff: -0.241D-01 0.102D+01 Gap= 0.142 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.89D-09 MaxDP=1.35D-07 DE=-6.65D-11 OVMax= 4.30D-07 SCF Done: E(UB-LYP) = -1.04140676573 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.2935 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.050970254367D-01 PE=-2.562956426909D+00 EE= 3.957391759909D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:02:57 2021, MaxMem= 33554432 cpu: 0.7 (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 0.12552125D+02 **** Warning!!: The largest beta MO coefficient is 0.12552125D+02 Leave Link 801 at Wed Jan 20 14:02:57 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 9 dimension of matrix: 138 Iteration 1 Dimension 9 NMult 0 NNew 9 CISAX will form 9 AO SS matrices at one time. NMat= 9 NSing= 9 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 7.180128667099177 Root 2 : 11.129992203328060 Root 3 : 12.125694936397900 Root 4 : 12.824002851970870 Root 5 : 13.955916489572420 Root 6 : 13.955916489584330 Root 7 : 14.008661069958160 Root 8 : 16.348417197126190 Root 9 : 16.348417197140120 Iteration 2 Dimension 18 NMult 9 NNew 9 CISAX will form 9 AO SS matrices at one time. NMat= 9 NSing= 9 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001132260396036 Root 3 not converged, maximum delta is 0.002378373152417 Root 4 not converged, maximum delta is 0.001494443014902 Root 5 not converged, maximum delta is 0.003972328219088 Root 6 not converged, maximum delta is 0.003972328219087 Root 7 has converged. Root 8 not converged, maximum delta is 0.001919970551782 Root 9 not converged, maximum delta is 0.001919970551783 Excitation Energies [eV] at current iteration: Root 1 : 7.180012896727077 Change is -0.000115770372100 Root 2 : 11.129425849122720 Change is -0.000566354205338 Root 3 : 12.125403089630280 Change is -0.000291846767623 Root 4 : 12.823116241868900 Change is -0.000886610101964 Root 5 : 13.955775155868820 Change is -0.000141333703598 Root 6 : 13.955775155880540 Change is -0.000141333703798 Root 7 : 14.008488998749810 Change is -0.000172071208351 Root 8 : 16.348030254190590 Change is -0.000386942935598 Root 9 : 16.348030254204740 Change is -0.000386942935380 Iteration 3 Dimension 25 NMult 18 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.011813694492818 Root 4 not converged, maximum delta is 0.002467018505145 Root 5 not converged, maximum delta is 0.097968274648549 Root 6 not converged, maximum delta is 0.097968274648556 Root 7 has converged. Root 8 has converged. Root 9 has converged. Excitation Energies [eV] at current iteration: Root 1 : 7.180012896727054 Change is -0.000000000000023 Root 2 : 11.129219632297230 Change is -0.000206216825488 Root 3 : 12.123049854146680 Change is -0.002353235483597 Root 4 : 12.822318710530570 Change is -0.000797531338338 Root 5 : 13.955744275253550 Change is -0.000030880615275 Root 6 : 13.955744275263480 Change is -0.000030880617055 Root 7 : 14.008488998749810 Change is 0.000000000000000 Root 8 : 16.347926070546960 Change is -0.000104183643629 Root 9 : 16.347926070560590 Change is -0.000104183644158 Iteration 4 Dimension 29 NMult 25 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. New state 2 was old state 3 Root 2 not converged, maximum delta is 0.698973085620617 New state 3 was old state 2 Root 3 has converged. No map to state 4 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.003588356460510 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.026001114848605 New state 7 was old state 6 Root 7 not converged, maximum delta is 0.026001114848585 New state 8 was old state 7 Root 8 has converged. New state 9 was old state 8 Root 9 not converged, maximum delta is 0.512867393813739 Excitation Energies [eV] at current iteration: Root 1 : 7.180012896727054 Change is 0.000000000000000 Root 2 : 10.922663088322060 Change is -1.200386765824615 Root 3 : 11.129219632297250 Change is 0.000000000000023 Root 4 : 12.146177505488040 Root 5 : 12.821781341904310 Change is -0.000537368626255 Root 6 : 13.955734558777720 Change is -0.000009716475821 Root 7 : 13.955734558790770 Change is -0.000009716472715 Root 8 : 14.008488998749830 Change is 0.000000000000018 Root 9 : 16.347926035801310 Change is -0.000000034745652 Iteration 5 Dimension 35 NMult 29 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. New state 1 was old state 2 Root 1 not converged, maximum delta is 0.064654649030807 New state 2 was old state 1 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.058928163980683 Root 5 not converged, maximum delta is 0.001347258492360 Root 6 not converged, maximum delta is 0.468872689066013 Root 7 not converged, maximum delta is 0.468872678222877 Root 8 has converged. Root 9 not converged, maximum delta is 0.008068283667693 Excitation Energies [eV] at current iteration: Root 1 : 6.815278538538909 Change is -4.107384549783154 Root 2 : 7.180012896727112 Change is 0.000000000000057 Root 3 : 11.129219632297250 Change is -0.000000000000008 Root 4 : 12.133827697512550 Change is -0.012349807975490 Root 5 : 12.821653361645320 Change is -0.000127980258985 Root 6 : 13.955734420928250 Change is -0.000000137849477 Root 7 : 13.955734421288780 Change is -0.000000137501981 Root 8 : 14.008488998749830 Change is 0.000000000000000 Root 9 : 16.347918710469980 Change is -0.000007325331328 Iteration 6 Dimension 41 NMult 35 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.005761346725639 Root 5 has converged. Root 6 not converged, maximum delta is 0.431738223550582 Root 7 not converged, maximum delta is 0.431738212064732 Root 8 has converged. Root 9 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.453598415510997 Root 2 : 7.180012896727099 Change is -0.000000000000012 Root 3 : 11.129219632297220 Change is -0.000000000000023 Root 4 : 12.132878218501170 Change is -0.000949479011381 Root 5 : 12.821611785358520 Change is -0.000041576286807 Root 6 : 13.955734409911800 Change is -0.000000011016451 Root 7 : 13.955734410005230 Change is -0.000000011283553 Root 8 : 14.008488998749820 Change is -0.000000000000012 Root 9 : 16.347918429223300 Change is -0.000000281246684 Iteration 7 Dimension 45 NMult 41 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.193298777668962 Root 7 not converged, maximum delta is 0.193298787370556 Root 8 has converged. Root 9 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.529108215523587 Root 2 : 7.180012896727054 Change is -0.000000000000045 Root 3 : 11.129219632297230 Change is 0.000000000000008 Root 4 : 12.132874069388820 Change is -0.000004149112345 Root 5 : 12.821611785358520 Change is 0.000000000000006 Root 6 : 13.955734408398850 Change is -0.000000001512952 Root 7 : 13.955734408612760 Change is -0.000000001392472 Root 8 : 14.008488998749800 Change is -0.000000000000024 Root 9 : 16.347918429010110 Change is -0.000000000213191 Iteration 8 Dimension 47 NMult 45 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.415068370935881 Root 7 not converged, maximum delta is 0.415068382752799 Root 8 has converged. Root 9 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.536054761330129 Root 2 : 7.180012896727099 Change is 0.000000000000045 Root 3 : 11.129219632297220 Change is -0.000000000000015 Root 4 : 12.132873717735200 Change is -0.000000351653616 Root 5 : 12.821611785358520 Change is 0.000000000000000 Root 6 : 13.955734408393990 Change is -0.000000000004855 Root 7 : 13.955734408403590 Change is -0.000000000209173 Root 8 : 14.008488998749810 Change is 0.000000000000018 Root 9 : 16.347918428880240 Change is -0.000000000129873 Iteration 9 Dimension 48 NMult 47 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.327394631664473 Root 7 not converged, maximum delta is 0.327394632882176 Root 8 has converged. Root 9 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.536515459552434 Root 2 : 7.180012896727112 Change is 0.000000000000012 Root 3 : 11.129219632297020 Change is -0.000000000000192 Root 4 : 12.132873708628250 Change is -0.000000009106949 Root 5 : 12.821611785358540 Change is 0.000000000000020 Root 6 : 13.955734408395880 Change is 0.000000000001891 Root 7 : 13.955734408401610 Change is -0.000000000001979 Root 8 : 14.008488998749850 Change is 0.000000000000036 Root 9 : 16.347918428880120 Change is -0.000000000000121 Iteration 10 Dimension 49 NMult 48 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.192123437942085 Root 7 not converged, maximum delta is 0.192123437607951 Root 8 has converged. Root 9 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.536525353560533 Root 2 : 7.180012896728142 Change is 0.000000000001030 Root 3 : 11.129219632295570 Change is -0.000000000001455 Root 4 : 12.132873699877220 Change is -0.000000008751034 Root 5 : 12.821611785359710 Change is 0.000000000001166 Root 6 : 13.955734408398640 Change is 0.000000000002764 Root 7 : 13.955734408399200 Change is -0.000000000002411 Root 8 : 14.008488998750020 Change is 0.000000000000175 Root 9 : 16.347918428880390 Change is 0.000000000000275 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= NaN Y2= NaN X2-Y2-1= NaN S2Grnd= 0.000 Ra= NaN Rb= NaN T= NaN S2Ext= NaN S2= NaN ExtSpn: IState= 2 X2= 1.098 Y2= 0.098 X2-Y2-1=-2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.026 Y2= 0.026 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 NaN NaN NaN NaN NaN 2 0.0000 0.0000 1.8001 3.2402 0.5700 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0619 0.0038 0.0013 9 1.0713 0.8347 0.0000 1.8444 0.7387 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 NaN NaN NaN NaN NaN 2 0.0000 0.0000 -0.4733 0.2240 0.5660 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.0388 0.0015 0.0020 9 -0.5326 -0.4149 0.0000 0.4558 0.5058 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 NaN NaN NaN 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.6469 -0.8303 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 NaN NaN NaN NaN NaN NaN 2 0.0000 0.0000 -1.4758 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8891 -0.8891 -0.7454 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.1211 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.8303 -0.6469 <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 NaN NaN NaN NaN 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 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 NaN NaN NaN NaN 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 0.0000 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 -490.0747 490.0746 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 NaN NaN NaN NaN NaN 2 0.0000 0.0000 -0.8520 0.8520 0.5680 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.0024 0.0024 0.0016 9 -0.5705 -0.3463 0.0000 0.9169 0.6112 Excitation energies and oscillator strengths: LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 CIS wavefunction symmetry could not be determined. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 7.1800 eV 172.68 nm f=0.5700 =0.000 1A -> 2A 0.72112 1A -> 4A 0.16870 1B -> 2B 0.72112 1B -> 4B 0.16870 1A <- 2A -0.21561 1B <- 2B -0.21561 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.1292 eV 111.40 nm f=0.0000 =2.000 1A -> 3A 0.70698 1B -> 3B -0.70698 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.1329 eV 102.19 nm f=0.0000 =2.000 1A -> 4A 0.70329 1B -> 4B -0.70329 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.8216 eV 96.70 nm f=0.0000 =0.000 1A -> 3A 0.70582 1B -> 3B 0.70582 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.9557 eV 88.84 nm f=0.0000 =2.000 1A -> 5A 0.31046 1A -> 6A 0.63600 1B -> 5B -0.31044 1B -> 6B -0.63601 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.9557 eV 88.84 nm f=0.0000 =2.000 1A -> 5A -0.63600 1A -> 6A 0.31046 1B -> 5B 0.63601 1B -> 6B -0.31044 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 14.0085 eV 88.51 nm f=0.0013 =0.000 1A -> 2A 0.19517 1A -> 4A -0.68841 1B -> 2B 0.19517 1B -> 4B -0.68841 1A <- 2A -0.11059 1B <- 2B -0.11059 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.3479 eV 75.84 nm f=0.7387 =0.000 1A -> 5A 0.43805 1A -> 6A 0.55543 1B -> 5B 0.43803 1B -> 6B 0.55544 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 9 LETran= 172. Leave Link 914 at Wed Jan 20 14:03:08 2021, MaxMem= 33554432 cpu: 9.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 24 3.212534 Leave Link 108 at Wed Jan 20 14:03:09 2021, 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 Wed Jan 20 14:03:09 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:03:09 2021, 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= 1.21D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:03:09 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:03:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:03:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.03717177372503 Leave Link 401 at Wed Jan 20 14:03:10 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.03497566733980 DIIS: error= 1.61D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.03497566733980 IErMin= 1 ErrMin= 1.61D-03 ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-05 BMatP= 6.66D-05 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.483 Goal= None Shift= 0.000 Gap= 1.483 Goal= None Shift= 0.000 GapD= 1.483 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.96D-05 MaxDP=1.49D-03 OVMax= 4.68D-03 Cycle 2 Pass 0 IDiag 1: E= -1.03499697624556 Delta-E= -0.000021308906 Rises=F Damp=F DIIS: error= 2.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.03499697624556 IErMin= 2 ErrMin= 2.51D-04 ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 6.66D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: 0.115D+00 0.885D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.115D+00 0.885D+00 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=4.35D-04 DE=-2.13D-05 OVMax= 1.10D-03 Cycle 3 Pass 0 IDiag 1: E= -1.03499815330172 Delta-E= -0.000001177056 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.03499815330172 IErMin= 3 ErrMin= 2.85D-05 ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 1.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-02 0.828D-01 0.922D+00 Coeff: -0.504D-02 0.828D-01 0.922D+00 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=3.92D-05 DE=-1.18D-06 OVMax= 1.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.03499749930208 Delta-E= 0.000000654000 Rises=F Damp=F DIIS: error= 6.65D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.03499749930208 IErMin= 1 ErrMin= 6.65D-06 ErrMax= 6.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=3.92D-05 DE= 6.54D-07 OVMax= 1.03D-05 Cycle 5 Pass 1 IDiag 1: E= -1.03499749940150 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.03499749940150 IErMin= 2 ErrMin= 1.60D-06 ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-11 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-01 0.977D+00 Coeff: 0.226D-01 0.977D+00 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=4.49D-06 DE=-9.94D-11 OVMax= 2.36D-05 Cycle 6 Pass 1 IDiag 1: E= -1.03499749902395 Delta-E= 0.000000000378 Rises=F Damp=F DIIS: error= 5.43D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1.03499749940150 IErMin= 2 ErrMin= 1.60D-06 ErrMax= 5.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-10 BMatP= 5.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.785D+00 0.234D+00 Coeff: -0.191D-01 0.785D+00 0.234D+00 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=3.36D-06 DE= 3.78D-10 OVMax= 1.83D-05 Cycle 7 Pass 1 IDiag 1: E= -1.03499749943779 Delta-E= -0.000000000414 Rises=F Damp=F DIIS: error= 2.25D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.03499749943779 IErMin= 4 ErrMin= 2.25D-08 ErrMax= 2.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 5.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.706D-01 0.238D-01 0.908D+00 Coeff: -0.206D-02 0.706D-01 0.238D-01 0.908D+00 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.66D-09 MaxDP=4.34D-08 DE=-4.14D-10 OVMax= 1.03D-07 SCF Done: E(UB-LYP) = -1.03499749944 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.2903 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.021386816496D-01 PE=-2.535961428121D+00 EE= 3.875445360984D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:03:11 2021, MaxMem= 33554432 cpu: 1.0 (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 0.12535484D+02 **** Warning!!: The largest beta MO coefficient is 0.12535484D+02 Leave Link 801 at Wed Jan 20 14:03:12 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 9 dimension of matrix: 138 *** WARNING: Number of orthogonal guesses is 8 Iteration 1 Dimension 8 NMult 0 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. New state 5 was old state 7 New state 7 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 6.967547259633728 Root 2 : 11.092215342066980 Root 3 : 12.010415800658150 Root 4 : 12.769397414497370 Root 5 : 13.832439979162780 Root 6 : 13.918119395607910 Root 7 : 13.918119396970320 Root 8 : 16.273674126881900 Iteration 2 Dimension 16 NMult 8 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001289027739342 Root 3 has converged. Root 4 has converged. Root 5 has converged. New state 6 was old state 7 Root 6 not converged, maximum delta is 0.165954393489374 New state 7 was old state 6 Root 7 not converged, maximum delta is 0.165954419156622 Root 8 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.967261671604889 Change is -0.000285588028839 Root 2 : 11.091908828037770 Change is -0.000306514029205 Root 3 : 12.010377498912560 Change is -0.000038301745590 Root 4 : 12.769141248394320 Change is -0.000256166103048 Root 5 : 13.832065964553980 Change is -0.000374014608801 Root 6 : 13.918061309040130 Change is -0.000058087930196 Root 7 : 13.918061318192450 Change is -0.000058077415462 Root 8 : 16.273467018307970 Change is -0.000207108573928 Iteration 3 Dimension 19 NMult 16 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001841267347275 Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.038067918486102 Root 7 not converged, maximum delta is 0.038067811728807 Root 8 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.967261671604900 Change is 0.000000000000012 Root 2 : 11.091589109630720 Change is -0.000319718407047 Root 3 : 12.010377498912580 Change is 0.000000000000020 Root 4 : 12.769141248394310 Change is -0.000000000000018 Root 5 : 13.832065964553950 Change is -0.000000000000033 Root 6 : 13.918036422580950 Change is -0.000024886459183 Root 7 : 13.918036424223880 Change is -0.000024893968576 Root 8 : 16.273467010004840 Change is -0.000000008303128 Iteration 4 Dimension 22 NMult 19 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001451752420103 Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.133016579459121 Root 7 not converged, maximum delta is 0.133016470280173 Root 8 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.967261671604889 Change is -0.000000000000012 Root 2 : 11.091430587813980 Change is -0.000158521816742 Root 3 : 12.010377498912580 Change is 0.000000000000000 Root 4 : 12.769141248394330 Change is 0.000000000000026 Root 5 : 13.832065964553990 Change is 0.000000000000039 Root 6 : 13.918032210950160 Change is -0.000004211630781 Root 7 : 13.918032211007770 Change is -0.000004213216106 Root 8 : 16.273466989045170 Change is -0.000000020959670 Iteration 5 Dimension 25 NMult 22 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001264790534755 Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.185396739760125 Root 7 not converged, maximum delta is 0.185396748519674 Root 8 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.967261671604878 Change is -0.000000000000011 Root 2 : 11.091351828173740 Change is -0.000078759640242 Root 3 : 12.010377498912570 Change is -0.000000000000006 Root 4 : 12.769141248394330 Change is 0.000000000000000 Root 5 : 13.832065964553970 Change is -0.000000000000012 Root 6 : 13.918032178338630 Change is -0.000000032611535 Root 7 : 13.918032178417420 Change is -0.000000032590348 Root 8 : 16.273466988914200 Change is -0.000000000130969 Iteration 6 Dimension 28 NMult 25 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001036075180644 Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.967261671604913 Change is 0.000000000000035 Root 2 : 11.091305404096190 Change is -0.000046424077544 Root 3 : 12.010377498912560 Change is -0.000000000000014 Root 4 : 12.769141248394360 Change is 0.000000000000032 Root 5 : 13.832065964553950 Change is -0.000000000000021 Root 6 : 13.918032175211300 Change is -0.000000003127334 Root 7 : 13.918032175244310 Change is -0.000000003173109 Root 8 : 16.273466675222180 Change is -0.000000313692020 Iteration 7 Dimension 29 NMult 28 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.047741944249089 Root 7 not converged, maximum delta is 0.047741944505681 Root 8 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.967261671604889 Change is -0.000000000000024 Root 2 : 11.091300573735620 Change is -0.000004830360576 Root 3 : 12.010377498912540 Change is -0.000000000000021 Root 4 : 12.769141248394360 Change is 0.000000000000000 Root 5 : 13.832065964553930 Change is -0.000000000000024 Root 6 : 13.918032175211050 Change is -0.000000000000248 Root 7 : 13.918032175245660 Change is 0.000000000001347 Root 8 : 16.273466675222870 Change is 0.000000000000689 Iteration 8 Dimension 31 NMult 29 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.021323084614417 Root 7 not converged, maximum delta is 0.021323087943824 Root 8 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.967261671604889 Change is 0.000000000000000 Root 2 : 11.091300573735400 Change is -0.000000000000216 Root 3 : 12.010377498912570 Change is 0.000000000000035 Root 4 : 12.769141248394320 Change is -0.000000000000045 Root 5 : 13.832065964553950 Change is 0.000000000000018 Root 6 : 13.918032174763630 Change is -0.000000000447414 Root 7 : 13.918032174853160 Change is -0.000000000392504 Root 8 : 16.273466662947310 Change is -0.000000012275564 Iteration 9 Dimension 32 NMult 31 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. New state 6 was old state 7 Root 6 not converged, maximum delta is 0.063210424868821 New state 7 was old state 6 Root 7 not converged, maximum delta is 0.063210421508350 Root 8 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.967261671604925 Change is 0.000000000000036 Root 2 : 11.091300573735370 Change is -0.000000000000029 Root 3 : 12.010377498912580 Change is 0.000000000000014 Root 4 : 12.769141248394320 Change is 0.000000000000006 Root 5 : 13.832065964553960 Change is 0.000000000000012 Root 6 : 13.918032174748530 Change is -0.000000000104623 Root 7 : 13.918032174762750 Change is -0.000000000000882 Root 8 : 16.273466661598510 Change is -0.000000001348799 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.110 Y2= 0.110 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.007 Y2= 0.007 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.027 Y2= 0.027 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 1.8171 3.3019 0.5636 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0237 0.0006 0.0002 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.0755 0.8379 0.0000 1.8587 0.7411 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.4636 0.2149 0.5595 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 -0.0196 0.0004 0.0005 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.5300 -0.4130 0.0000 0.4515 0.5033 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.6634 -0.8514 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.4892 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8933 -0.8933 -0.7366 0.0000 0.0000 0.0000 5 0.0000 0.0000 -0.0629 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 -0.8514 -0.6634 <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 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 0.0000 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 -504.4952 504.4883 0.0000 -0.0023 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.8423 0.8423 0.5616 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 -0.0005 0.0005 0.0003 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.5700 -0.3460 0.0000 0.9161 0.6107 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 1.000-?Sym 6.9673 eV 177.95 nm f=0.5636 =0.000 1A -> 2A 0.72648 1A -> 4A 0.16365 1B -> 2B 0.72648 1B -> 4B 0.16365 1A <- 2A -0.22927 1B <- 2B -0.22927 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.778955333140 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 11.0913 eV 111.79 nm f=0.0000 =2.000 1A -> 3A 0.70695 1B -> 3B -0.70695 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.0104 eV 103.23 nm f=0.0000 =2.000 1A -> 4A 0.70192 1B -> 4B -0.70192 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 12.7691 eV 97.10 nm f=0.0000 =0.000 1A -> 3A 0.70550 1B -> 3B 0.70550 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 13.8321 eV 89.64 nm f=0.0002 =0.000 1A -> 2A 0.19177 1A -> 4A -0.68963 1B -> 2B 0.19177 1B -> 4B -0.68963 1A <- 2A -0.11213 1B <- 2B -0.11213 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.9180 eV 89.08 nm f=0.0000 =2.000 1A -> 5A -0.27283 1A -> 6A 0.65303 1B -> 5B -0.65303 1B -> 6B 0.27283 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.9180 eV 89.08 nm f=0.0000 =2.000 1A -> 5A 0.65303 1A -> 6A 0.27283 1B -> 5B -0.27283 1B -> 6B -0.65303 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 16.2735 eV 76.19 nm f=0.7411 =0.000 1A -> 5A 0.10654 1A -> 6A 0.69929 1B -> 5B 0.69929 1B -> 6B 0.10654 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 8 LETran= 154. Leave Link 914 at Wed Jan 20 14:03:20 2021, MaxMem= 33554432 cpu: 7.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 25 3.307021 Leave Link 108 at Wed Jan 20 14:03:20 2021, 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 Wed Jan 20 14:03:20 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:03:20 2021, 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= 1.27D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:03:20 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:03:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:03:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.03106299448984 Leave Link 401 at Wed Jan 20 14:03:21 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.02885411781681 DIIS: error= 1.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.02885411781681 IErMin= 1 ErrMin= 1.50D-03 ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-05 BMatP= 5.66D-05 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.522 Goal= None Shift= 0.000 Gap= 1.522 Goal= None Shift= 0.000 GapD= 1.522 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.64D-05 MaxDP=1.43D-03 OVMax= 4.39D-03 Cycle 2 Pass 0 IDiag 1: E= -1.02887277993858 Delta-E= -0.000018662122 Rises=F Damp=F DIIS: error= 2.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.02887277993858 IErMin= 2 ErrMin= 2.30D-04 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 5.66D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 Coeff-Com: 0.115D+00 0.885D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.115D+00 0.885D+00 Gap= 0.125 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=4.12D-04 DE=-1.87D-05 OVMax= 1.01D-03 Cycle 3 Pass 0 IDiag 1: E= -1.02887377361655 Delta-E= -0.000000993678 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.02887377361655 IErMin= 3 ErrMin= 2.49D-05 ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-02 0.770D-01 0.928D+00 Coeff: -0.515D-02 0.770D-01 0.928D+00 Gap= 0.125 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=3.50D-05 DE=-9.94D-07 OVMax= 9.77D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.02887358282473 Delta-E= 0.000000190792 Rises=F Damp=F DIIS: error= 9.79D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.02887358282473 IErMin= 1 ErrMin= 9.79D-06 ErrMax= 9.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 2.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.125 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=3.50D-05 DE= 1.91D-07 OVMax= 8.19D-06 Cycle 5 Pass 1 IDiag 1: E= -1.02887358301564 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.02887358301564 IErMin= 2 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 2.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-01 0.102D+01 Coeff: -0.215D-01 0.102D+01 Gap= 0.125 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=2.20D-07 DE=-1.91D-10 OVMax= 3.19D-07 Cycle 6 Pass 1 IDiag 1: E= -1.02887358301577 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.02887358301577 IErMin= 3 ErrMin= 4.84D-08 ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-14 BMatP= 1.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-02 0.122D+00 0.880D+00 Coeff: -0.271D-02 0.122D+00 0.880D+00 Gap= 0.125 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=5.60D-09 MaxDP=1.40D-07 DE=-1.27D-13 OVMax= 6.86D-07 SCF Done: E(UB-LYP) = -1.02887358302 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.2862 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.999264776646D-01 PE=-2.510823901073D+00 EE= 3.796368640554D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:03:22 2021, MaxMem= 33554432 cpu: 0.9 (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 0.12521846D+02 **** Warning!!: The largest beta MO coefficient is 0.12521846D+02 Leave Link 801 at Wed Jan 20 14:03:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 8 dimension of matrix: 138 Iteration 1 Dimension 8 NMult 0 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 6.760863912404977 Root 2 : 11.056722063387140 Root 3 : 11.891000464056790 Root 4 : 12.721299946528610 Root 5 : 13.671382705722480 Root 6 : 13.888099220158680 Root 7 : 13.888099228758320 Root 8 : 16.207308705854220 Iteration 2 Dimension 16 NMult 8 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001987803774321 Root 4 not converged, maximum delta is 0.001650546658742 Root 5 has converged. New state 6 was old state 7 Root 6 not converged, maximum delta is 0.305384487161275 New state 7 was old state 6 Root 7 not converged, maximum delta is 0.305384010621902 Root 8 not converged, maximum delta is 0.001013545055035 Excitation Energies [eV] at current iteration: Root 1 : 6.760484543007438 Change is -0.000379369397539 Root 2 : 11.056523623872200 Change is -0.000198439514945 Root 3 : 11.890736152375700 Change is -0.000264311681089 Root 4 : 12.720661765089700 Change is -0.000638181438915 Root 5 : 13.670700449123830 Change is -0.000682256598650 Root 6 : 13.888027628937320 Change is -0.000071599821001 Root 7 : 13.888027688695140 Change is -0.000071531463547 Root 8 : 16.206832363777800 Change is -0.000476342076417 Iteration 3 Dimension 21 NMult 16 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.012914334274622 Root 4 not converged, maximum delta is 0.003622929970207 Root 5 has converged. Root 6 not converged, maximum delta is 0.028635592382861 Root 7 not converged, maximum delta is 0.028636307756783 Root 8 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.760484543007414 Change is -0.000000000000024 Root 2 : 11.056523623872180 Change is -0.000000000000021 Root 3 : 11.887511162954600 Change is -0.003224989421098 Root 4 : 12.719823588267500 Change is -0.000838176822202 Root 5 : 13.670700449123810 Change is -0.000000000000018 Root 6 : 13.887993062953380 Change is -0.000034565983933 Root 7 : 13.887993071619750 Change is -0.000034617075386 Root 8 : 16.206705753849800 Change is -0.000126609928004 Iteration 4 Dimension 25 NMult 21 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. New state 2 was old state 3 Root 2 not converged, maximum delta is 0.650343118697117 New state 3 was old state 2 Root 3 has converged. No map to state 4 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.003240048230496 New state 6 was old state 5 Root 6 has converged. New state 7 was old state 6 Root 7 not converged, maximum delta is 0.027419960523514 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.027419675731848 Excitation Energies [eV] at current iteration: Root 1 : 6.760484543007426 Change is 0.000000000000012 Root 2 : 10.924382303934830 Change is -0.963128859019769 Root 3 : 11.056523623872400 Change is 0.000000000000230 Root 4 : 11.929374574725440 Root 5 : 12.719415136508530 Change is -0.000408451758963 Root 6 : 13.670700449123800 Change is -0.000000000000012 Root 7 : 13.887988871211820 Change is -0.000004191741567 Root 8 : 13.887988874453720 Change is -0.000004197166032 Iteration 5 Dimension 30 NMult 25 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. New state 1 was old state 2 Root 1 not converged, maximum delta is 0.105629705472523 New state 2 was old state 1 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.097842748556297 Root 5 not converged, maximum delta is 0.001231308883859 Root 6 has converged. Root 7 not converged, maximum delta is 0.005176488904519 Root 8 not converged, maximum delta is 0.005176506845753 Excitation Energies [eV] at current iteration: Root 1 : 6.459891139668405 Change is -4.464491164266427 Root 2 : 6.760484543007402 Change is -0.000000000000024 Root 3 : 11.056523623872210 Change is -0.000000000000193 Root 4 : 11.903314509515090 Change is -0.026060065210349 Root 5 : 12.719310343779030 Change is -0.000104792729501 Root 6 : 13.670700449123630 Change is -0.000000000000163 Root 7 : 13.887988795847920 Change is -0.000000075363893 Root 8 : 13.887988797687100 Change is -0.000000076766622 Iteration 6 Dimension 35 NMult 30 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.006904487288488 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.825853033012315 Root 2 : 6.760484543007316 Change is -0.000000000000085 Root 3 : 11.056523623869890 Change is -0.000000000002320 Root 4 : 11.901875883697820 Change is -0.001438625817278 Root 5 : 12.719286724084960 Change is -0.000023619694072 Root 6 : 13.670700449121300 Change is -0.000000000002332 Root 7 : 13.887988794465010 Change is -0.000000001382910 Root 8 : 13.887988794477540 Change is -0.000000003209552 Iteration 7 Dimension 37 NMult 35 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.329815495543084 Root 8 not converged, maximum delta is 0.329815660797612 Excitation Energies [eV] at current iteration: Root 1 : -1.917747206440082 Root 2 : 6.760484543007207 Change is -0.000000000000110 Root 3 : 11.056523623425060 Change is -0.000000000444833 Root 4 : 11.901868361441820 Change is -0.000007522255992 Root 5 : 12.719286724084970 Change is 0.000000000000012 Root 6 : 13.670700449120420 Change is -0.000000000000885 Root 7 : 13.887988794469180 Change is 0.000000000004169 Root 8 : 13.887988794473690 Change is -0.000000000003852 Iteration 8 Dimension 40 NMult 37 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. New state 7 was old state 8 Root 7 not converged, maximum delta is 0.002687202511456 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.002687359509149 Excitation Energies [eV] at current iteration: Root 1 : -1.936130785677670 Root 2 : 6.760484543007110 Change is -0.000000000000097 Root 3 : 11.056523617648640 Change is -0.000000005776417 Root 4 : 11.901867217906100 Change is -0.000001143535727 Root 5 : 12.719286724084960 Change is -0.000000000000018 Root 6 : 13.670700449116860 Change is -0.000000000003553 Root 7 : 13.887988794172860 Change is -0.000000000300832 Root 8 : 13.887988794174160 Change is -0.000000000295020 Iteration 9 Dimension 41 NMult 40 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.308810726622868 Root 8 not converged, maximum delta is 0.308810798625689 Excitation Energies [eV] at current iteration: Root 1 : -1.936232233723947 Root 2 : 6.760484542969851 Change is -0.000000000037259 Root 3 : 11.056517973873210 Change is -0.000005643775435 Root 4 : 11.901867217904320 Change is -0.000000000001775 Root 5 : 12.719286724084960 Change is 0.000000000000006 Root 6 : 13.670700448109820 Change is -0.000000001007047 Root 7 : 13.887988794172360 Change is -0.000000000000498 Root 8 : 13.887988794174420 Change is 0.000000000000254 Iteration 10 Dimension 42 NMult 41 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. New state 7 was old state 8 Root 7 not converged, maximum delta is 0.432209351859645 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.432209219064773 Excitation Energies [eV] at current iteration: Root 1 : -1.936263761689775 Root 2 : 6.760484542943379 Change is -0.000000000026472 Root 3 : 11.056505446239690 Change is -0.000012527633514 Root 4 : 11.901867212964110 Change is -0.000000004940213 Root 5 : 12.719286724084960 Change is -0.000000000000006 Root 6 : 13.670700447494950 Change is -0.000000000614866 Root 7 : 13.887988794173230 Change is -0.000000000001184 Root 8 : 13.887988794173610 Change is 0.000000000001251 Iteration 11 Dimension 43 NMult 42 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. New state 7 was old state 8 Root 7 not converged, maximum delta is 0.152641625993911 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.152641669090224 Excitation Energies [eV] at current iteration: Root 1 : -1.936271197176144 Root 2 : 6.760484542717993 Change is -0.000000000225385 Root 3 : 11.056504839552130 Change is -0.000000606687563 Root 4 : 11.901867050888380 Change is -0.000000162075729 Root 5 : 12.719286724084960 Change is 0.000000000000000 Root 6 : 13.670700441748420 Change is -0.000000005746532 Root 7 : 13.887988794173130 Change is -0.000000000000480 Root 8 : 13.887988794173700 Change is 0.000000000000474 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= NaN Y2= NaN X2-Y2-1= NaN S2Grnd= 0.000 Ra= NaN Rb= NaN T= NaN S2Ext= NaN S2= NaN ExtSpn: IState= 2 X2= 1.123 Y2= 0.123 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.028 Y2= 0.028 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.003 Y2= 0.003 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 NaN NaN NaN NaN NaN 2 0.0000 0.0000 1.8321 3.3566 0.5559 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0131 0.0002 0.0001 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 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 NaN NaN NaN NaN NaN 2 0.0000 0.0000 -0.4534 0.2056 0.5516 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0015 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 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 NaN NaN NaN 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 NaN NaN NaN NaN NaN NaN 2 0.0000 0.0000 -1.4994 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8945 -0.8945 -0.7527 0.0000 0.0000 0.0000 6 0.0000 0.0000 -0.0050 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 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 NaN NaN NaN NaN 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 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 NaN NaN NaN NaN 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 0.0000 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 NaN NaN NaN NaN NaN 2 0.0000 0.0000 -0.8307 0.8307 0.5538 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 CIS wavefunction symmetry could not be determined. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.7605 eV 183.40 nm f=0.5559 =0.000 1A -> 2A 0.73209 1A -> 4A 0.15858 1B -> 2B 0.73209 1B -> 4B 0.15858 1A <- 2A -0.24311 1B <- 2B -0.24311 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.0565 eV 112.14 nm f=0.0000 =2.000 1A -> 3A 0.70700 1B -> 3B -0.70700 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.9019 eV 104.17 nm f=0.0000 =2.000 1A -> 4A 0.70383 1B -> 4B -0.70383 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.7193 eV 97.48 nm f=0.0000 =0.000 1A -> 3A 0.70586 1B -> 3B 0.70586 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.6707 eV 90.69 nm f=0.0001 =0.000 1A -> 2A 0.18835 1A -> 4A -0.69081 1B -> 2B 0.18835 1B -> 4B -0.69081 1A <- 2A -0.11350 1B <- 2B -0.11350 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8880 eV 89.27 nm f=0.0000 =2.000 1A -> 5A -0.31505 1A -> 6A 0.63374 1B -> 5B 0.31504 1B -> 6B -0.63375 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.8880 eV 89.27 nm f=0.0000 =2.000 1A -> 5A 0.63374 1A -> 6A 0.31505 1B -> 5B -0.63375 1B -> 6B -0.31504 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 8 LETran= 154. Leave Link 914 at Wed Jan 20 14:03:32 2021, MaxMem= 33554432 cpu: 9.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 26 3.401507 Leave Link 108 at Wed Jan 20 14:03:32 2021, 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 Wed Jan 20 14:03:32 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:03:32 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:03:32 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:03:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:03:33 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.02524422560810 Leave Link 401 at Wed Jan 20 14:03:33 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.02301356196382 DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.02301356196382 IErMin= 1 ErrMin= 1.39D-03 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-05 BMatP= 4.84D-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= 1.565 Goal= None Shift= 0.000 Gap= 1.565 Goal= None Shift= 0.000 GapD= 1.565 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.29D-05 MaxDP=1.38D-03 OVMax= 4.12D-03 Cycle 2 Pass 0 IDiag 1: E= -1.02302993352432 Delta-E= -0.000016371560 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.02302993352432 IErMin= 2 ErrMin= 2.12D-04 ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 4.84D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: 0.115D+00 0.885D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.115D+00 0.885D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=3.91D-04 DE=-1.64D-05 OVMax= 9.31D-04 Cycle 3 Pass 0 IDiag 1: E= -1.02303077538009 Delta-E= -0.000000841856 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.02303077538009 IErMin= 3 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-02 0.713D-01 0.934D+00 Coeff: -0.529D-02 0.713D-01 0.934D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=3.81D-05 DE=-8.42D-07 OVMax= 9.38D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.02303112500491 Delta-E= -0.000000349625 Rises=F Damp=F DIIS: error= 8.91D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.02303112500491 IErMin= 1 ErrMin= 8.91D-06 ErrMax= 8.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=3.81D-05 DE=-3.50D-07 OVMax= 1.53D-04 Cycle 5 Pass 1 IDiag 1: E= -1.02303110759707 Delta-E= 0.000000017408 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1.02303112500491 IErMin= 1 ErrMin= 8.91D-06 ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D+00 0.228D+00 Coeff: 0.772D+00 0.228D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.58D-05 DE= 1.74D-08 OVMax= 1.44D-04 Cycle 6 Pass 1 IDiag 1: E= -1.02303112571492 Delta-E= -0.000000018118 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.02303112571492 IErMin= 3 ErrMin= 6.39D-06 ErrMax= 6.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-10 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.147D+00 0.870D+00 Coeff: -0.167D-01 0.147D+00 0.870D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=3.90D-06 DE=-1.81D-08 OVMax= 2.13D-05 Cycle 7 Pass 1 IDiag 1: E= -1.02303112627471 Delta-E= -0.000000000560 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.02303112627471 IErMin= 4 ErrMin= 1.11D-08 ErrMax= 1.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-15 BMatP= 7.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-03-0.141D-02-0.771D-02 0.101D+01 Coeff: -0.244D-03-0.141D-02-0.771D-02 0.101D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=9.84D-10 MaxDP=1.69D-08 DE=-5.60D-10 OVMax= 4.45D-08 SCF Done: E(UB-LYP) = -1.02303112627 A.U. after 7 cycles NFock= 7 Conv=0.98D-09 -V/T= 2.2814 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.983840353788D-01 PE=-2.487407519885D+00 EE= 3.720050201264D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:03:34 2021, MaxMem= 33554432 cpu: 1.0 (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 0.12511852D+02 **** Warning!!: The largest beta MO coefficient is 0.12511852D+02 Leave Link 801 at Wed Jan 20 14:03:34 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 8 dimension of matrix: 138 *** WARNING: Number of orthogonal guesses is 7 Iteration 1 Dimension 7 NMult 0 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 JSym2X= 0. New state 6 was old state 7 New state 7 was old state 6 Excitation Energies [eV] at current iteration: Root 1 : 6.559888054746530 Root 2 : 11.024499890913950 Root 3 : 11.796440457000600 Root 4 : 12.674198673335540 Root 5 : 13.524034307685970 Root 6 : 13.865140510083290 Root 7 : 13.865140511106650 Iteration 2 Dimension 14 NMult 7 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 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 0.001292154538120 Root 6 not converged, maximum delta is 0.349705559518551 Root 7 not converged, maximum delta is 0.349705462440769 Excitation Energies [eV] at current iteration: Root 1 : 6.559474169737705 Change is -0.000413885008825 Root 2 : 11.024275570780240 Change is -0.000224320133704 Root 3 : 11.796368705909680 Change is -0.000071751090926 Root 4 : 12.673935173485390 Change is -0.000263499850157 Root 5 : 13.522853398381790 Change is -0.001180909304188 Root 6 : 13.865065135445140 Change is -0.000075374638154 Root 7 : 13.865065135838270 Change is -0.000075375268377 Iteration 3 Dimension 17 NMult 14 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 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 0.001703714132688 Root 6 not converged, maximum delta is 0.006046019634987 Root 7 not converged, maximum delta is 0.006046061707782 Excitation Energies [eV] at current iteration: Root 1 : 6.559473024708891 Change is -0.000001145028815 Root 2 : 11.024275570780240 Change is 0.000000000000000 Root 3 : 11.796368705886090 Change is -0.000000000023589 Root 4 : 12.673935173485400 Change is 0.000000000000008 Root 5 : 13.521941832424210 Change is -0.000911565957580 Root 6 : 13.865046412087500 Change is -0.000018723357635 Root 7 : 13.865046412125420 Change is -0.000018723712849 Iteration 4 Dimension 20 NMult 17 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 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 0.001148289761045 Root 6 not converged, maximum delta is 0.288547309032934 Root 7 not converged, maximum delta is 0.288547326038145 Excitation Energies [eV] at current iteration: Root 1 : 6.559462547739312 Change is -0.000010476969578 Root 2 : 11.024275570780240 Change is 0.000000000000000 Root 3 : 11.796368705878200 Change is -0.000000000007890 Root 4 : 12.673935173485400 Change is 0.000000000000000 Root 5 : 13.521496303115020 Change is -0.000445529309186 Root 6 : 13.865044878931790 Change is -0.000001533155718 Root 7 : 13.865044878948700 Change is -0.000001533176724 Iteration 5 Dimension 23 NMult 20 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.050323928683034 Root 7 not converged, maximum delta is 0.050323928988024 Excitation Energies [eV] at current iteration: Root 1 : 6.559422325029169 Change is -0.000040222710143 Root 2 : 11.024275570780230 Change is -0.000000000000008 Root 3 : 11.796368705773760 Change is -0.000000000104443 Root 4 : 12.673935173485380 Change is -0.000000000000014 Root 5 : 13.521393607771760 Change is -0.000102695343264 Root 6 : 13.865044860556940 Change is -0.000000018374843 Root 7 : 13.865044860574080 Change is -0.000000018374622 Iteration 6 Dimension 25 NMult 23 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.024436594051521 Root 7 not converged, maximum delta is 0.024436594450691 Excitation Energies [eV] at current iteration: Root 1 : 6.559422325029169 Change is 0.000000000000000 Root 2 : 11.024275570780260 Change is 0.000000000000023 Root 3 : 11.796368705773770 Change is 0.000000000000014 Root 4 : 12.673935173485390 Change is 0.000000000000006 Root 5 : 13.521393607771840 Change is 0.000000000000085 Root 6 : 13.865044860261220 Change is -0.000000000295724 Root 7 : 13.865044860277260 Change is -0.000000000296817 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.137 Y2= 0.137 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.008 Y2= 0.008 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.028 Y2= 0.028 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8453 3.4050 0.5472 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 -0.0510 0.0026 0.0009 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 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 -0.4430 0.1962 0.5427 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0164 0.0003 0.0004 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 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 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 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 -1.5067 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8973 -0.8973 -0.7423 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0557 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 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 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 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 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 0.5449 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 -0.0008 0.0008 0.0006 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 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: 1.000-?Sym 6.5594 eV 189.02 nm f=0.5472 =0.000 1A -> 2A 0.73793 1A -> 4A 0.15357 1B -> 2B 0.73793 1B -> 4B 0.15357 1A <- 2A -0.25711 1B <- 2B -0.25711 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.781976780834 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 11.0243 eV 112.46 nm f=0.0000 =2.000 1A -> 3A 0.70703 1B -> 3B -0.70703 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.7964 eV 105.10 nm f=0.0000 =2.000 1A -> 4A 0.70225 1B -> 4B -0.70225 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 12.6739 eV 97.83 nm f=0.0000 =0.000 1A -> 3A 0.70556 1B -> 3B 0.70556 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 13.5214 eV 91.69 nm f=0.0009 =0.000 1A -> 2A 0.18495 1A -> 4A -0.69194 1B -> 2B 0.18495 1B -> 4B -0.69194 1A <- 2A -0.11471 1B <- 2B -0.11471 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.8650 eV 89.42 nm f=0.0000 =2.000 1A -> 5A -0.34364 1A -> 6A 0.61871 1B -> 5B 0.34364 1B -> 6B -0.61871 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8650 eV 89.42 nm f=0.0000 =2.000 1A -> 5A 0.61871 1A -> 6A 0.34364 1B -> 5B -0.61871 1B -> 6B -0.34364 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 7 LETran= 136. Leave Link 914 at Wed Jan 20 14:03:41 2021, MaxMem= 33554432 cpu: 6.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 27 3.495993 Leave Link 108 at Wed Jan 20 14:03:41 2021, 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 Wed Jan 20 14:03:41 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:03:41 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:03:42 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:03:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:03:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.01970697659118 Leave Link 401 at Wed Jan 20 14:03:42 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.01744973691581 DIIS: error= 1.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.01744973691581 IErMin= 1 ErrMin= 1.29D-03 ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-05 BMatP= 4.14D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.611 Goal= None Shift= 0.000 Gap= 1.611 Goal= None Shift= 0.000 GapD= 1.611 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.92D-05 MaxDP=1.32D-03 OVMax= 3.86D-03 Cycle 2 Pass 0 IDiag 1: E= -1.01746410787781 Delta-E= -0.000014370962 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.01746410787781 IErMin= 2 ErrMin= 1.96D-04 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 4.14D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: 0.115D+00 0.885D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.115D+00 0.885D+00 Gap= 0.109 Goal= None Shift= 0.000 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=3.68D-04 DE=-1.44D-05 OVMax= 8.57D-04 Cycle 3 Pass 0 IDiag 1: E= -1.01746482334462 Delta-E= -0.000000715467 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.01746482334462 IErMin= 3 ErrMin= 1.92D-05 ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-02 0.652D-01 0.940D+00 Coeff: -0.554D-02 0.652D-01 0.940D+00 Gap= 0.109 Goal= None Shift= 0.000 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=2.82D-05 DE=-7.15D-07 OVMax= 7.58D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.01746483290839 Delta-E= -0.000000009564 Rises=F Damp=F DIIS: error= 5.03D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.01746483290839 IErMin= 1 ErrMin= 5.03D-06 ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=2.82D-05 DE=-9.56D-09 OVMax= 8.15D-06 Cycle 5 Pass 1 IDiag 1: E= -1.01746483308794 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.01746483308794 IErMin= 2 ErrMin= 2.43D-07 ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-01 0.103D+01 Coeff: -0.298D-01 0.103D+01 Gap= 0.109 Goal= None Shift= 0.000 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=2.99D-07 DE=-1.80D-10 OVMax= 4.70D-07 Cycle 6 Pass 1 IDiag 1: E= -1.01746483308827 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.21D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.01746483308827 IErMin= 3 ErrMin= 2.21D-08 ErrMax= 2.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-14 BMatP= 2.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.289D-01 0.973D+00 Coeff: -0.223D-02 0.289D-01 0.973D+00 Gap= 0.109 Goal= None Shift= 0.000 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.97D-09 MaxDP=3.96D-08 DE=-3.29D-13 OVMax= 9.94D-08 SCF Done: E(UB-LYP) = -1.01746483309 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.2759 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.974417695321D-01 PE=-2.465586813448D+00 EE= 3.646384764544D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:03:43 2021, MaxMem= 33554432 cpu: 0.8 (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 0.12505134D+02 **** Warning!!: The largest beta MO coefficient is 0.12505134D+02 Leave Link 801 at Wed Jan 20 14:03:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 7 dimension of matrix: 138 Iteration 1 Dimension 7 NMult 0 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 6.364509551993789 Root 2 : 10.994506167811730 Root 3 : 11.690538560036840 Root 4 : 12.633209213123670 Root 5 : 13.386225360533820 Root 6 : 13.848779690281710 Root 7 : 13.848779690296310 Iteration 2 Dimension 14 NMult 7 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.003550763987032 Root 4 not converged, maximum delta is 0.001989873284668 Root 5 has converged. Root 6 not converged, maximum delta is 0.118094114196284 Root 7 not converged, maximum delta is 0.118094116613636 Excitation Energies [eV] at current iteration: Root 1 : 6.364150205971217 Change is -0.000359346022572 Root 2 : 10.994315293752820 Change is -0.000190874058916 Root 3 : 11.689828498429390 Change is -0.000710061607448 Root 4 : 12.632522621108650 Change is -0.000686592015023 Root 5 : 13.386048186910430 Change is -0.000177173623383 Root 6 : 13.848699138119380 Change is -0.000080552162330 Root 7 : 13.848699138133380 Change is -0.000080552162931 Iteration 3 Dimension 18 NMult 14 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.018455551836569 Root 4 not converged, maximum delta is 0.002928337335297 Root 5 has converged. Root 6 not converged, maximum delta is 0.002537228521230 Root 7 not converged, maximum delta is 0.002537231150112 Excitation Energies [eV] at current iteration: Root 1 : 6.364150205971217 Change is 0.000000000000000 Root 2 : 10.994315293752800 Change is -0.000000000000015 Root 3 : 11.684307092488910 Change is -0.005521405940484 Root 4 : 12.631877411038960 Change is -0.000645210069687 Root 5 : 13.386048186880870 Change is -0.000000000029570 Root 6 : 13.848668443227120 Change is -0.000030694892257 Root 7 : 13.848668443238510 Change is -0.000030694894873 Iteration 4 Dimension 22 NMult 18 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. New state 2 was old state 3 Root 2 not converged, maximum delta is 0.667510979444705 New state 3 was old state 2 Root 3 has converged. No map to state 4 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.003209796350212 New state 6 was old state 5 Root 6 has converged. New state 7 was old state 6 Root 7 not converged, maximum delta is 0.036354655446276 Excitation Energies [eV] at current iteration: Root 1 : 6.364150205945822 Change is -0.000000000025395 Root 2 : 10.329086080145720 Change is -1.355221012343180 Root 3 : 10.994315293752800 Change is 0.000000000000000 Root 4 : 11.729782187190660 Root 5 : 12.631518026893980 Change is -0.000359384144976 Root 6 : 13.386048187001340 Change is 0.000000000120480 Root 7 : 13.848664063827870 Change is -0.000004379399248 Iteration 5 Dimension 26 NMult 22 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. New state 1 was old state 2 Root 1 not converged, maximum delta is 0.081878518071713 New state 2 was old state 1 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.074549551169727 Root 5 not converged, maximum delta is 0.001127366881410 Root 6 has converged. Root 7 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.902662565595612 Change is -4.426423514550113 Root 2 : 6.364150205264151 Change is -0.000000000681671 Root 3 : 10.994315293752790 Change is -0.000000000000008 Root 4 : 11.706739564237870 Change is -0.023042622952785 Root 5 : 12.631432364760610 Change is -0.000085662133374 Root 6 : 13.386048180824450 Change is -0.000000006176896 Root 7 : 13.848663949894910 Change is -0.000000113932964 Iteration 6 Dimension 29 NMult 26 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.006721908276528 Root 5 has converged. Root 6 has converged. Root 7 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.640888029208929 Root 2 : 6.364150157440764 Change is -0.000000047823386 Root 3 : 10.994315293752760 Change is -0.000000000000029 Root 4 : 11.705099525796960 Change is -0.001640038440913 Root 5 : 12.631414641457540 Change is -0.000017723303069 Root 6 : 13.386047562508630 Change is -0.000000618315817 Root 7 : 13.848663949894540 Change is -0.000000000000372 Iteration 7 Dimension 31 NMult 29 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.032762368977039 Root 2 : 6.364149687401820 Change is -0.000000470038945 Root 3 : 10.994315293752020 Change is -0.000000000000748 Root 4 : 11.705063771336500 Change is -0.000035754460462 Root 5 : 12.631414641459410 Change is 0.000000000001867 Root 6 : 13.386041923447280 Change is -0.000005639061352 Root 7 : 13.848663949894490 Change is -0.000000000000048 Iteration 8 Dimension 32 NMult 31 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.125537237096738 Root 2 : 6.364148925401109 Change is -0.000000762000711 Root 3 : 10.994315293749590 Change is -0.000000000002423 Root 4 : 11.705056247728110 Change is -0.000007523608390 Root 5 : 12.631414641459400 Change is -0.000000000000006 Root 6 : 13.386035067340590 Change is -0.000006856106694 Root 7 : 13.848663949894530 Change is 0.000000000000042 Iteration 9 Dimension 33 NMult 32 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.131623140774705 Root 2 : 6.364147092581315 Change is -0.000001832819794 Root 3 : 10.994315293714930 Change is -0.000000000034665 Root 4 : 11.705055881937090 Change is -0.000000365791018 Root 5 : 12.631414641459420 Change is 0.000000000000020 Root 6 : 13.386018294458580 Change is -0.000016772882008 Root 7 : 13.848663949894470 Change is -0.000000000000066 Iteration 10 Dimension 34 NMult 33 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.132065088008722 Root 2 : 6.364146713376376 Change is -0.000000379204939 Root 3 : 10.994315293384750 Change is -0.000000000330174 Root 4 : 11.705055881836200 Change is -0.000000000100890 Root 5 : 12.631414641459450 Change is 0.000000000000026 Root 6 : 13.386010061696690 Change is -0.000008232761887 Root 7 : 13.848663949894520 Change is 0.000000000000048 Iteration 11 Dimension 35 NMult 34 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.132145067487262 Root 2 : 6.364140917322586 Change is -0.000005796053791 Root 3 : 10.994315265022400 Change is -0.000000028362354 Root 4 : 11.705055877121430 Change is -0.000000004714769 Root 5 : 12.631414641459380 Change is -0.000000000000065 Root 6 : 13.386003615325440 Change is -0.000006446371249 Root 7 : 13.848663949894490 Change is -0.000000000000024 Iteration 12 Dimension 36 NMult 35 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.132147740748440 Root 2 : 6.364132948993817 Change is -0.000007968328769 Root 3 : 10.994305739421740 Change is -0.000009525600658 Root 4 : 11.705055877050890 Change is -0.000000000070534 Root 5 : 12.631414641459400 Change is 0.000000000000020 Root 6 : 13.385962074347090 Change is -0.000041540978354 Root 7 : 13.848663949894500 Change is 0.000000000000006 Iteration 13 Dimension 37 NMult 36 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.132148588689809 Root 2 : 6.364115512491219 Change is -0.000017436502597 Root 3 : 10.994282060575460 Change is -0.000023678846282 Root 4 : 11.705055876675170 Change is -0.000000000375723 Root 5 : 12.631414641459400 Change is 0.000000000000000 Root 6 : 13.385922138274460 Change is -0.000039936072625 Root 7 : 13.848663949894500 Change is 0.000000000000006 Iteration 14 Dimension 38 NMult 37 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.132148894703648 Root 2 : 6.364046787313174 Change is -0.000068725178046 Root 3 : 10.994279827943770 Change is -0.000002232631691 Root 4 : 11.705055874294210 Change is -0.000000002380965 Root 5 : 12.631414641459260 Change is -0.000000000000137 Root 6 : 13.385870086563960 Change is -0.000052051710498 Root 7 : 13.848663949893660 Change is -0.000000000000843 Iteration 15 Dimension 39 NMult 38 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.132148901524390 Root 2 : 6.364044870953364 Change is -0.000001916359810 Root 3 : 10.994279728492220 Change is -0.000000099451550 Root 4 : 11.705055871690270 Change is -0.000000002603933 Root 5 : 12.631414641459400 Change is 0.000000000000137 Root 6 : 13.385865530560310 Change is -0.000004556003650 Root 7 : 13.848663949894480 Change is 0.000000000000819 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= NaN Y2= NaN X2-Y2-1= NaN S2Grnd= 0.000 Ra= NaN Rb= NaN T= NaN S2Ext= NaN S2= NaN ExtSpn: IState= 2 X2= 1.152 Y2= 0.152 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.028 Y2= 0.028 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 NaN NaN NaN NaN NaN 2 0.0000 0.0000 1.8559 3.4444 0.5370 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0859 0.0074 0.0024 7 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 NaN NaN NaN NaN NaN 2 0.0000 0.0000 -0.4322 0.1868 0.5324 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0326 0.0011 0.0014 7 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 NaN NaN NaN 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 NaN NaN NaN NaN NaN NaN 2 0.0000 0.0000 -1.5108 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8979 -0.8979 -0.7563 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1140 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 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 NaN NaN NaN NaN 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 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 NaN NaN NaN NaN 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 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 NaN NaN NaN NaN NaN 2 0.0000 0.0000 -0.8020 0.8020 0.5347 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0028 0.0028 0.0019 7 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 CIS wavefunction symmetry could not be determined. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.3640 eV 194.82 nm f=0.5370 =0.000 1A -> 2A 0.74400 1A -> 4A 0.14861 1B -> 2B 0.74399 1B -> 4B 0.14861 1A <- 2A -0.27127 1B <- 2B -0.27127 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.9943 eV 112.77 nm f=0.0000 =2.000 1A -> 3A 0.70704 1B -> 3B -0.70704 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.7051 eV 105.92 nm f=0.0000 =2.000 1A -> 4A 0.70427 1B -> 4B -0.70427 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.6314 eV 98.16 nm f=0.0000 =0.000 1A -> 3A 0.70591 1B -> 3B 0.70591 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.3859 eV 92.62 nm f=0.0024 =0.000 1A -> 2A 0.18166 1A -> 4A -0.69304 1B -> 2B 0.18166 1B -> 4B -0.69304 1A <- 2A -0.11581 1B <- 2B -0.11581 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8487 eV 89.53 nm f=0.0000 =2.000 1A -> 5A 0.55095 1A -> 6A -0.44423 1B -> 5B -0.55096 1B -> 6B 0.44422 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 7 LETran= 136. Leave Link 914 at Wed Jan 20 14:03:53 2021, MaxMem= 33554432 cpu: 8.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 28 3.590480 Leave Link 108 at Wed Jan 20 14:03:53 2021, 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 Wed Jan 20 14:03:53 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:03:53 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:03:53 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:03:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:03:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.01444233773599 Leave Link 401 at Wed Jan 20 14:03:53 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.01215625925091 DIIS: error= 1.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.01215625925091 IErMin= 1 ErrMin= 1.19D-03 ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 3.55D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.655 Goal= None Shift= 0.000 Gap= 1.655 Goal= None Shift= 0.000 GapD= 1.655 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.55D-05 MaxDP=1.26D-03 OVMax= 3.63D-03 Cycle 2 Pass 0 IDiag 1: E= -1.01216887875173 Delta-E= -0.000012619501 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.01216887875173 IErMin= 2 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-07 BMatP= 3.55D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: 0.116D+00 0.884D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.115D+00 0.885D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=3.48D-04 DE=-1.26D-05 OVMax= 7.91D-04 Cycle 3 Pass 0 IDiag 1: E= -1.01216948847380 Delta-E= -0.000000609722 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.01216948847380 IErMin= 3 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-09 BMatP= 8.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02 0.594D-01 0.946D+00 Coeff: -0.575D-02 0.594D-01 0.946D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=2.56D-05 DE=-6.10D-07 OVMax= 6.68D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.01216825883177 Delta-E= 0.000001229642 Rises=F Damp=F DIIS: error= 5.76D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.01216825883177 IErMin= 1 ErrMin= 5.76D-06 ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=2.56D-05 DE= 1.23D-06 OVMax= 1.07D-05 Cycle 5 Pass 1 IDiag 1: E= -1.01216825898586 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.01216825898586 IErMin= 2 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-11 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-01 0.974D+00 Coeff: 0.262D-01 0.974D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.66D-07 MaxDP=6.13D-06 DE=-1.54D-10 OVMax= 3.33D-05 Cycle 6 Pass 1 IDiag 1: E= -1.01216825809472 Delta-E= 0.000000000891 Rises=F Damp=F DIIS: error= 8.34D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1.01216825898586 IErMin= 2 ErrMin= 1.76D-06 ErrMax= 8.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 6.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-01 0.847D+00 0.180D+00 Coeff: -0.272D-01 0.847D+00 0.180D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=4.83D-06 DE= 8.91D-10 OVMax= 2.76D-05 Cycle 7 Pass 1 IDiag 1: E= -1.01216825902745 Delta-E= -0.000000000933 Rises=F Damp=F DIIS: error= 2.23D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.01216825902745 IErMin= 4 ErrMin= 2.23D-08 ErrMax= 2.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-14 BMatP= 6.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.112D-01 0.505D-02 0.985D+00 Coeff: -0.133D-02 0.112D-01 0.505D-02 0.985D+00 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.20D-09 MaxDP=3.18D-08 DE=-9.33D-10 OVMax= 9.22D-08 SCF Done: E(UB-LYP) = -1.01216825903 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.2699 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.970356921697D-01 PE=-2.445245607467D+00 EE= 3.575273359590D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:03:55 2021, MaxMem= 33554432 cpu: 1.0 (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 0.12500464D+02 **** Warning!!: The largest beta MO coefficient is 0.12500464D+02 Leave Link 801 at Wed Jan 20 14:03:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 7 dimension of matrix: 138 *** WARNING: Number of orthogonal guesses is 6 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 6.174624435814020 Root 2 : 10.966477773306580 Root 3 : 11.613754936677800 Root 4 : 12.593473237165700 Root 5 : 13.262382110186050 Root 6 : 13.838509303989310 Iteration 2 Dimension 12 NMult 6 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001670104531530 Root 4 has converged. Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.174326363479326 Change is -0.000298072334694 Root 2 : 10.966341174277120 Change is -0.000136599029458 Root 3 : 11.613556626049310 Change is -0.000198310628486 Root 4 : 12.593228497840660 Change is -0.000244739325040 Root 5 : 13.262042980452340 Change is -0.000339129733704 Root 6 : 13.838394343706970 Change is -0.000114960282337 Iteration 3 Dimension 13 NMult 12 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.017524590500435 Root 4 has converged. Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.174326363098933 Change is -0.000000000380393 Root 2 : 10.966341174277090 Change is -0.000000000000030 Root 3 : 11.610729514871870 Change is -0.002827111177441 Root 4 : 12.593228497840700 Change is 0.000000000000039 Root 5 : 13.262042950855540 Change is -0.000000029596802 Root 6 : 13.838394343706520 Change is -0.000000000000444 Iteration 4 Dimension 14 NMult 13 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. No map to state 2 New state 3 was old state 2 Root 3 has converged. New state 4 was old state 3 Root 4 not converged, maximum delta is 0.053680781403062 New state 5 was old state 4 Root 5 has converged. New state 6 was old state 5 Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.174326359703652 Change is -0.000000003395281 Root 2 : 8.764179600298069 Root 3 : 10.966341174277090 Change is 0.000000000000000 Root 4 : 11.620057037739730 Change is 0.009327522867866 Root 5 : 12.593228497840650 Change is -0.000000000000053 Root 6 : 13.262043004515220 Change is 0.000000053659677 Iteration 5 Dimension 16 NMult 14 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. New state 1 was old state 2 Root 1 not converged, maximum delta is 0.060237524033888 New state 2 was old state 1 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.012411595416371 Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.484813767531765 Change is -3.279365832766304 Root 2 : 6.174325879927652 Change is -0.000000479776000 Root 3 : 10.966341174277110 Change is 0.000000000000015 Root 4 : 11.618108298243280 Change is -0.001948739496455 Root 5 : 12.593228497840650 Change is 0.000000000000006 Root 6 : 13.262041850064890 Change is -0.000001154450331 Iteration 6 Dimension 18 NMult 16 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.002846772154233 Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.797552649948725 Root 2 : 6.174317445776847 Change is -0.000008434150806 Root 3 : 10.966341174277110 Change is 0.000000000000000 Root 4 : 11.617745886064210 Change is -0.000362412179067 Root 5 : 12.593228497825700 Change is -0.000000000014954 Root 6 : 13.262003380692210 Change is -0.000038469372677 Iteration 7 Dimension 20 NMult 18 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.978844259202644 Root 2 : 6.174308806649726 Change is -0.000008639127121 Root 3 : 10.966341174275020 Change is -0.000000000002092 Root 4 : 11.617724993434060 Change is -0.000020892630149 Root 5 : 12.593228465666120 Change is -0.000000032159578 Root 6 : 13.261943847879600 Change is -0.000059532812613 Iteration 8 Dimension 21 NMult 20 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.163219716699785 Root 2 : 6.174304096185566 Change is -0.000004710464160 Root 3 : 10.966341174274840 Change is -0.000000000000180 Root 4 : 11.617721254570620 Change is -0.000003738863442 Root 5 : 12.593228455627820 Change is -0.000000010038300 Root 6 : 13.261942771197880 Change is -0.000001076681718 Iteration 9 Dimension 22 NMult 21 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.183561217342140 Root 2 : 6.174303760863864 Change is -0.000000335321702 Root 3 : 10.966341174274340 Change is -0.000000000000503 Root 4 : 11.617720825241870 Change is -0.000000429328749 Root 5 : 12.593228450753770 Change is -0.000000004874053 Root 6 : 13.261942366577370 Change is -0.000000404620516 Iteration 10 Dimension 23 NMult 22 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.185869674730031 Root 2 : 6.174292442796641 Change is -0.000011318067223 Root 3 : 10.966341174261910 Change is -0.000000000012429 Root 4 : 11.617720784130100 Change is -0.000000041111776 Root 5 : 12.593228427669130 Change is -0.000000023084636 Root 6 : 13.261879522528040 Change is -0.000062844049330 Iteration 11 Dimension 24 NMult 23 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.186193916188874 Root 2 : 6.174289362458322 Change is -0.000003080338319 Root 3 : 10.966341173344350 Change is -0.000000000917560 Root 4 : 11.617720783907360 Change is -0.000000000222733 Root 5 : 12.593227966808770 Change is -0.000000460860365 Root 6 : 13.261857705617240 Change is -0.000021816910795 Iteration 12 Dimension 25 NMult 24 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.186255134612838 Root 2 : 6.174281217788738 Change is -0.000008144669584 Root 3 : 10.966341149974020 Change is -0.000000023370323 Root 4 : 11.617720783889750 Change is -0.000000000017613 Root 5 : 12.593223351658970 Change is -0.000004615149801 Root 6 : 13.261818254428560 Change is -0.000039451188676 Iteration 13 Dimension 26 NMult 25 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.186262105190673 Root 2 : 6.174281167182867 Change is -0.000000050605870 Root 3 : 10.966340466395280 Change is -0.000000683578750 Root 4 : 11.617720782398460 Change is -0.000000001491290 Root 5 : 12.593190064697620 Change is -0.000033286961343 Root 6 : 13.261805117045220 Change is -0.000013137383343 Iteration 14 Dimension 27 NMult 26 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.186265702722809 Root 2 : 6.174279769731350 Change is -0.000001397451517 Root 3 : 10.966336761161280 Change is -0.000003705233993 Root 4 : 11.617720781762590 Change is -0.000000000635867 Root 5 : 12.593174284926160 Change is -0.000015779771462 Root 6 : 13.261788030027690 Change is -0.000017087017535 Iteration 15 Dimension 28 NMult 27 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.186267439996157 Root 2 : 6.174277786958805 Change is -0.000001982772545 Root 3 : 10.966328396378950 Change is -0.000008364782332 Root 4 : 11.617720781709990 Change is -0.000000000052604 Root 5 : 12.593173089426290 Change is -0.000001195499867 Root 6 : 13.261776035729070 Change is -0.000011994298619 Iteration 16 Dimension 29 NMult 28 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.186268144426426 Root 2 : 6.174272561241821 Change is -0.000005225716984 Root 3 : 10.966323895083270 Change is -0.000004501295680 Root 4 : 11.617720781641690 Change is -0.000000000068297 Root 5 : 12.593156098889940 Change is -0.000016990536351 Root 6 : 13.261771736448770 Change is -0.000004299280299 Iteration 17 Dimension 30 NMult 29 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.186268323733184 Root 2 : 6.174249411834126 Change is -0.000023149407695 Root 3 : 10.966323632088520 Change is -0.000000262994746 Root 4 : 11.617720779974230 Change is -0.000000001667463 Root 5 : 12.593152589318040 Change is -0.000003509571902 Root 6 : 13.261771426671310 Change is -0.000000309777455 Iteration 18 Dimension 31 NMult 30 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.186268324798969 Root 2 : 6.174249184464489 Change is -0.000000227369638 Root 3 : 10.966323631178640 Change is -0.000000000909878 Root 4 : 11.617720779955720 Change is -0.000000000018510 Root 5 : 12.593152528839810 Change is -0.000000060478235 Root 6 : 13.261718926815480 Change is -0.000052499855832 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= NaN Y2= NaN X2-Y2-1= NaN S2Grnd= 0.000 Ra= NaN Rb= NaN T= NaN S2Ext= NaN S2= NaN ExtSpn: IState= 2 X2= 1.168 Y2= 0.168 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.029 Y2= 0.029 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 NaN NaN NaN NaN NaN 2 0.0000 0.0000 1.8658 3.4813 0.5266 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.1186 0.0141 0.0046 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 NaN NaN NaN NaN NaN 2 0.0000 0.0000 -0.4214 0.1776 0.5217 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0474 0.0023 0.0031 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 NaN NaN NaN 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 NaN NaN NaN NaN NaN NaN 2 0.0000 0.0000 -1.5130 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8994 -0.8994 -0.7445 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1705 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 NaN NaN NaN NaN 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 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 NaN NaN NaN NaN 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 0.0000 0.0000 0.0000 0.0000 6 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 NaN NaN NaN NaN NaN 2 0.0000 0.0000 -0.7862 0.7862 0.5242 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0056 0.0056 0.0038 Excitation energies and oscillator strengths: LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 CIS wavefunction symmetry could not be determined. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.1742 eV 200.81 nm f=0.5266 =0.000 1A -> 2A 0.75028 1A -> 4A 0.14379 1B -> 2B 0.75028 1B -> 4B 0.14379 1A <- 2A -0.28557 1B <- 2B -0.28557 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.9663 eV 113.06 nm f=0.0000 =2.000 1A -> 3A 0.70705 1B -> 3B -0.70705 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.6177 eV 106.72 nm f=0.0000 =2.000 1A -> 4A 0.70446 1B -> 4B -0.70446 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.5932 eV 98.45 nm f=0.0000 =0.000 1A -> 3A 0.70569 1B -> 3B 0.70569 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.2617 eV 93.49 nm f=0.0046 =0.000 1A -> 2A 0.17846 1A -> 4A -0.69403 1B -> 2B 0.17846 1B -> 4B -0.69403 1A <- 2A -0.11679 1B <- 2B -0.11679 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 6 LETran= 118. Leave Link 914 at Wed Jan 20 14:04:02 2021, MaxMem= 33554432 cpu: 6.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 29 3.684966 Leave Link 108 at Wed Jan 20 14:04:02 2021, 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 Wed Jan 20 14:04:02 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:04:02 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:04:02 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:04:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:04:03 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.00944073484865 Leave Link 401 at Wed Jan 20 14:04:03 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.00712488533830 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.00712488533830 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-05 BMatP= 3.05D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.696 Goal= None Shift= 0.000 Gap= 1.696 Goal= None Shift= 0.000 GapD= 1.696 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.21D-05 MaxDP=1.20D-03 OVMax= 3.41D-03 Cycle 2 Pass 0 IDiag 1: E= -1.00713597870130 Delta-E= -0.000011093363 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.00713597870130 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-07 BMatP= 3.05D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: 0.116D+00 0.884D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.116D+00 0.884D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=3.28D-04 DE=-1.11D-05 OVMax= 7.30D-04 Cycle 3 Pass 0 IDiag 1: E= -1.00713650009659 Delta-E= -0.000000521395 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.00713650009659 IErMin= 3 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-09 BMatP= 7.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-02 0.540D-01 0.952D+00 Coeff: -0.595D-02 0.540D-01 0.952D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.29D-05 DE=-5.21D-07 OVMax= 5.88D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.00713390895009 Delta-E= 0.000002591146 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.00713390895009 IErMin= 1 ErrMin= 7.11D-06 ErrMax= 7.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.29D-05 DE= 2.59D-06 OVMax= 7.62D-06 Cycle 5 Pass 1 IDiag 1: E= -1.00713390916024 Delta-E= -0.000000000210 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.00713390916024 IErMin= 2 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-01 0.103D+01 Coeff: -0.264D-01 0.103D+01 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=3.59D-07 DE=-2.10D-10 OVMax= 5.44D-07 Cycle 6 Pass 1 IDiag 1: E= -1.00713390916024 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1.00713390916024 IErMin= 3 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-13 BMatP= 1.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-02 0.283D+00 0.725D+00 Coeff: -0.775D-02 0.283D+00 0.725D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=3.27D-07 DE= 4.00D-15 OVMax= 1.86D-06 Cycle 7 Pass 1 IDiag 1: E= -1.00713390915784 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -1.00713390916024 IErMin= 3 ErrMin= 1.23D-07 ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 2.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-04-0.169D-01 0.794D+00 0.222D+00 Coeff: -0.685D-04-0.169D-01 0.794D+00 0.222D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=2.54D-07 DE= 2.40D-12 OVMax= 1.46D-06 Cycle 8 Pass 1 IDiag 1: E= -1.00713390916044 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.15D-09 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.00713390916044 IErMin= 5 ErrMin= 1.15D-09 ErrMax= 1.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-17 BMatP= 2.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D-04-0.386D-02 0.807D-01 0.243D-01 0.899D+00 Coeff: 0.605D-04-0.386D-02 0.807D-01 0.243D-01 0.899D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.84D-11 MaxDP=2.12D-09 DE=-2.60D-12 OVMax= 5.80D-09 SCF Done: E(UB-LYP) = -1.00713390916 A.U. after 8 cycles NFock= 8 Conv=0.88D-10 -V/T= 2.2635 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.971065300455D-01 PE=-2.426275649133D+00 EE= 3.506622824450D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:04:05 2021, MaxMem= 33554432 cpu: 1.1 (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 0.12496106D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95143275D-01 **** Warning!!: The largest beta MO coefficient is 0.12496106D+02 **** Warning!!: The smallest beta delta epsilon is 0.95143275D-01 Leave Link 801 at Wed Jan 20 14:04:05 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 6 dimension of matrix: 138 *** WARNING: Number of orthogonal guesses is 5 Iteration 1 Dimension 5 NMult 0 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 5.990173721377806 Root 2 : 10.940045230967510 Root 3 : 11.532558217122420 Root 4 : 12.559037184995570 Root 5 : 13.148562626885170 Iteration 2 Dimension 10 NMult 5 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001868484994897 Root 4 not converged, maximum delta is 0.001540189369371 Root 5 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.990004038991620 Change is -0.000169682386187 Root 2 : 10.939967294846520 Change is -0.000077936120989 Root 3 : 11.532306254049520 Change is -0.000251963072898 Root 4 : 12.558431157124830 Change is -0.000606027870733 Root 5 : 13.148326096255720 Change is -0.000236530629452 Iteration 3 Dimension 12 NMult 10 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.028086400620665 Root 4 not converged, maximum delta is 0.002386853461802 Root 5 not converged, maximum delta is 0.002360893311954 Excitation Energies [eV] at current iteration: Root 1 : 5.990003796060741 Change is -0.000000242930879 Root 2 : 10.939967294846490 Change is -0.000000000000038 Root 3 : 11.527323516697010 Change is -0.004982737352515 Root 4 : 12.557869544867020 Change is -0.000561612257809 Root 5 : 13.148316094796670 Change is -0.000010001459046 Iteration 4 Dimension 15 NMult 12 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. No map to state 2 New state 3 was old state 2 Root 3 has converged. New state 4 was old state 3 Root 4 not converged, maximum delta is 0.061716868930807 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.002049425833450 Excitation Energies [eV] at current iteration: Root 1 : 5.990003789652703 Change is -0.000000006408037 Root 2 : 8.110715897891779 Root 3 : 10.939967294846410 Change is -0.000000000000076 Root 4 : 11.538793542431140 Change is 0.011470025734131 Root 5 : 12.557588279165270 Change is -0.000281265701754 Iteration 5 Dimension 18 NMult 15 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. New state 1 was old state 2 Root 1 not converged, maximum delta is 0.062614205444568 New state 2 was old state 1 Root 2 not converged, maximum delta is 0.001414120989678 Root 3 has converged. Root 4 not converged, maximum delta is 0.008705563062813 Root 5 not converged, maximum delta is 0.001067096519412 Excitation Energies [eV] at current iteration: Root 1 : 5.335759145137751 Change is -2.774956752754028 Root 2 : 5.990002683373886 Change is -0.000001106278817 Root 3 : 10.939967294846000 Change is -0.000000000000405 Root 4 : 11.537368910000160 Change is -0.001424632430974 Root 5 : 12.557518568492070 Change is -0.000069710673194 Iteration 6 Dimension 22 NMult 18 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. No map to state 1 Root 2 not converged, maximum delta is 0.001520477220921 Root 3 has converged. Root 4 not converged, maximum delta is 0.002830054694996 Root 5 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.810082536295771 Root 2 : 5.989909248914070 Change is -0.000093434459817 Root 3 : 10.939967294841950 Change is -0.000000000004059 Root 4 : 11.536991901576450 Change is -0.000377008423718 Root 5 : 12.557500249207140 Change is -0.000018319284934 Iteration 7 Dimension 25 NMult 22 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.104993688905764 Root 2 : 5.989899806788495 Change is -0.000009442125574 Root 3 : 10.939967294841980 Change is 0.000000000000038 Root 4 : 11.536963304841290 Change is -0.000028596735155 Root 5 : 12.557500249207950 Change is 0.000000000000805 Iteration 8 Dimension 26 NMult 25 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.189711682158752 Root 2 : 5.989899522614226 Change is -0.000000284174269 Root 3 : 10.939967294841960 Change is -0.000000000000023 Root 4 : 11.536961154950920 Change is -0.000002149890376 Root 5 : 12.557500249207950 Change is 0.000000000000000 Iteration 9 Dimension 27 NMult 26 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.217863398831117 Root 2 : 5.989899246853687 Change is -0.000000275760539 Root 3 : 10.939967294841940 Change is -0.000000000000023 Root 4 : 11.536960520500820 Change is -0.000000634450092 Root 5 : 12.557500249207970 Change is 0.000000000000020 Iteration 10 Dimension 28 NMult 27 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.219695282883857 Root 2 : 5.989899237238444 Change is -0.000000009615243 Root 3 : 10.939967294842360 Change is 0.000000000000421 Root 4 : 11.536960493046030 Change is -0.000000027454794 Root 5 : 12.557500249208120 Change is 0.000000000000157 Iteration 11 Dimension 29 NMult 28 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.219854643147787 Root 2 : 5.989898837747384 Change is -0.000000399491061 Root 3 : 10.939967294841950 Change is -0.000000000000414 Root 4 : 11.536960489465960 Change is -0.000000003580070 Root 5 : 12.557500249207950 Change is -0.000000000000171 Iteration 12 Dimension 30 NMult 29 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.219874649642142 Root 2 : 5.989898348655933 Change is -0.000000489091451 Root 3 : 10.939967294841980 Change is 0.000000000000030 Root 4 : 11.536960481644120 Change is -0.000000007821846 Root 5 : 12.557500249207960 Change is 0.000000000000006 Iteration 13 Dimension 31 NMult 30 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.219880491104771 Root 2 : 5.989898283907994 Change is -0.000000064747938 Root 3 : 10.939967294841800 Change is -0.000000000000180 Root 4 : 11.536960480732350 Change is -0.000000000911767 Root 5 : 12.557500249207950 Change is -0.000000000000006 Iteration 14 Dimension 32 NMult 31 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.219880523500531 Root 2 : 5.989897443208260 Change is -0.000000840699734 Root 3 : 10.939967294834790 Change is -0.000000000007004 Root 4 : 11.536960480700050 Change is -0.000000000032301 Root 5 : 12.557500249208020 Change is 0.000000000000073 Iteration 15 Dimension 33 NMult 32 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.219880770732613 Root 2 : 5.989896110476742 Change is -0.000001332731518 Root 3 : 10.939967293769060 Change is -0.000000001065732 Root 4 : 11.536960480574970 Change is -0.000000000125075 Root 5 : 12.557500249207960 Change is -0.000000000000066 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= NaN Y2= NaN X2-Y2-1= NaN S2Grnd= 0.000 Ra= NaN Rb= NaN T= NaN S2Ext= NaN S2= NaN ExtSpn: IState= 2 X2= 1.185 Y2= 0.185 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 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 NaN NaN NaN NaN NaN 2 0.0000 0.0000 1.8744 3.5136 0.5156 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 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 NaN NaN NaN NaN NaN 2 0.0000 0.0000 -0.4106 0.1686 0.5105 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 NaN NaN NaN 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 NaN NaN NaN NaN NaN NaN 2 0.0000 0.0000 -1.5130 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8997 -0.8997 -0.7516 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 NaN NaN NaN NaN 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 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 NaN NaN NaN NaN 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 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 NaN NaN NaN NaN NaN 2 0.0000 0.0000 -0.7696 0.7696 0.5131 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 CIS wavefunction symmetry could not be determined. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 5.9899 eV 206.99 nm f=0.5156 =0.000 1A -> 2A 0.75679 1A -> 4A 0.13909 1B -> 2B 0.75679 1B -> 4B 0.13909 1A <- 2A -0.30001 1B <- 2B -0.30001 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.9400 eV 113.33 nm f=0.0000 =2.000 1A -> 3A 0.70705 1B -> 3B -0.70705 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.5370 eV 107.47 nm f=0.0000 =2.000 1A -> 4A 0.70463 1B -> 4B -0.70463 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.5575 eV 98.73 nm f=0.0000 =0.000 1A -> 3A 0.70600 1B -> 3B 0.70600 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 5 LETran= 100. Leave Link 914 at Wed Jan 20 14:04:15 2021, MaxMem= 33554432 cpu: 7.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 30 3.779452 Leave Link 108 at Wed Jan 20 14:04:15 2021, 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 Wed Jan 20 14:04:15 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:04:15 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:04:15 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:04:15 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:04:15 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.00469231952751 Leave Link 401 at Wed Jan 20 14:04:16 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.00234659395055 DIIS: error= 1.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.00234659395055 IErMin= 1 ErrMin= 1.03D-03 ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 2.64D-05 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= 1.728 Goal= None Shift= 0.000 Gap= 1.728 Goal= None Shift= 0.000 GapD= 1.728 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.92D-05 MaxDP=1.15D-03 OVMax= 3.20D-03 Cycle 2 Pass 0 IDiag 1: E= -1.00235636469451 Delta-E= -0.000009770744 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.00235636469451 IErMin= 2 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-07 BMatP= 2.64D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.116D+00 0.884D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.116D+00 0.884D+00 Gap= 0.089 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=3.09D-04 DE=-9.77D-06 OVMax= 6.75D-04 Cycle 3 Pass 0 IDiag 1: E= -1.00235681243561 Delta-E= -0.000000447741 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.00235681243561 IErMin= 3 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-09 BMatP= 6.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-02 0.490D-01 0.957D+00 Coeff: -0.616D-02 0.490D-01 0.957D+00 Gap= 0.089 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=2.08D-05 DE=-4.48D-07 OVMax= 5.21D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.00235357898940 Delta-E= 0.000003233446 Rises=F Damp=F DIIS: error= 7.69D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.00235357898940 IErMin= 1 ErrMin= 7.69D-06 ErrMax= 7.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=2.08D-05 DE= 3.23D-06 OVMax= 6.72D-06 Cycle 5 Pass 1 IDiag 1: E= -1.00235357919621 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.00235357919621 IErMin= 2 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-01 0.102D+01 Coeff: -0.229D-01 0.102D+01 Gap= 0.089 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=3.03D-07 DE=-2.07D-10 OVMax= 2.09D-07 Cycle 6 Pass 1 IDiag 1: E= -1.00235357919635 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.49D-09 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.00235357919635 IErMin= 3 ErrMin= 8.49D-09 ErrMax= 8.49D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-15 BMatP= 1.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-04-0.168D-01 0.102D+01 Coeff: -0.355D-04-0.168D-01 0.102D+01 Gap= 0.089 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.23D-09 MaxDP=4.32D-08 DE=-1.47D-13 OVMax= 1.51D-07 SCF Done: E(UB-LYP) = -1.00235357920 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.2567 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.975997347919D-01 PE=-2.408576317226D+00 EE= 3.440343989426D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:04:18 2021, MaxMem= 33554432 cpu: 0.9 (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 0.12490256D+02 **** Warning!!: The smallest alpha delta epsilon is 0.88921237D-01 **** Warning!!: The largest beta MO coefficient is 0.12490255D+02 **** Warning!!: The smallest beta delta epsilon is 0.88921237D-01 Leave Link 801 at Wed Jan 20 14:04:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 5 dimension of matrix: 138 *** WARNING: Number of orthogonal guesses is 4 Iteration 1 Dimension 4 NMult 0 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 5.811181211517218 Root 2 : 10.914683105864670 Root 3 : 11.457463050224510 Root 4 : 12.525309965865600 Iteration 2 Dimension 8 NMult 4 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001689610756603 Root 4 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.811133763245015 Change is -0.000047448272203 Root 2 : 10.914573217734070 Change is -0.000109888130604 Root 3 : 11.457237805127490 Change is -0.000225245097025 Root 4 : 12.525095247323860 Change is -0.000214718541748 Iteration 3 Dimension 9 NMult 8 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.021552090097464 Root 4 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.811133763243205 Change is -0.000000000001810 Root 2 : 10.914573217734090 Change is 0.000000000000023 Root 3 : 11.453328182134510 Change is -0.003909622992979 Root 4 : 12.525095247323800 Change is -0.000000000000059 Iteration 4 Dimension 10 NMult 9 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. No map to state 2 New state 3 was old state 2 Root 3 has converged. New state 4 was old state 3 Root 4 not converged, maximum delta is 0.059315224080330 Excitation Energies [eV] at current iteration: Root 1 : 5.811133763241549 Change is -0.000000000001656 Root 2 : 8.412426321907580 Root 3 : 10.914573217734060 Change is -0.000000000000030 Root 4 : 11.464765790304420 Change is 0.011437608169916 Iteration 5 Dimension 12 NMult 10 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. New state 1 was old state 2 Root 1 not converged, maximum delta is 0.059850611598856 New state 2 was old state 1 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.012120044168082 Excitation Energies [eV] at current iteration: Root 1 : 5.153857945536335 Change is -3.258568376371246 Root 2 : 5.811133761066093 Change is -0.000000002175456 Root 3 : 10.914573217734040 Change is -0.000000000000015 Root 4 : 11.462674545090900 Change is -0.002091245213526 Iteration 6 Dimension 14 NMult 12 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.002794723032443 Excitation Energies [eV] at current iteration: Root 1 : -0.727647664576820 Root 2 : 5.811133755133213 Change is -0.000000005932880 Root 3 : 10.914573217733390 Change is -0.000000000000648 Root 4 : 11.462282467706110 Change is -0.000392077384791 Iteration 7 Dimension 16 NMult 14 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.957307152019713 Root 2 : 5.811131435785930 Change is -0.000002319347282 Root 3 : 10.914573217729160 Change is -0.000000000004233 Root 4 : 11.462255369975360 Change is -0.000027097730750 Iteration 8 Dimension 17 NMult 16 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.189015098903629 Root 2 : 5.811126144809957 Change is -0.000005290975974 Root 3 : 10.914573217728720 Change is -0.000000000000446 Root 4 : 11.462248356952440 Change is -0.000007013022912 Iteration 9 Dimension 18 NMult 17 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.229609417321022 Root 2 : 5.811125424522507 Change is -0.000000720287449 Root 3 : 10.914573217714570 Change is -0.000000000014145 Root 4 : 11.462247222623440 Change is -0.000001134329006 Iteration 10 Dimension 19 NMult 18 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.235457920733948 Root 2 : 5.811125079925027 Change is -0.000000344597480 Root 3 : 10.914573217706640 Change is -0.000000000007930 Root 4 : 11.462247142347360 Change is -0.000000080276081 Iteration 11 Dimension 20 NMult 19 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.236932204566273 Root 2 : 5.811122557342753 Change is -0.000002522582274 Root 3 : 10.914573217611440 Change is -0.000000000095203 Root 4 : 11.462247122066340 Change is -0.000000020281013 Iteration 12 Dimension 21 NMult 20 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.237131143915156 Root 2 : 5.811090705497629 Change is -0.000031851845124 Root 3 : 10.914573183076080 Change is -0.000000034535358 Root 4 : 11.462247120519090 Change is -0.000000001547258 Iteration 13 Dimension 22 NMult 21 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.237234788185554 Root 2 : 5.811078940666379 Change is -0.000011764831250 Root 3 : 10.914573098722550 Change is -0.000000084353536 Root 4 : 11.462247119027740 Change is -0.000000001491342 Iteration 14 Dimension 23 NMult 22 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.237241183053869 Root 2 : 5.811078913828475 Change is -0.000000026837904 Root 3 : 10.914572786728600 Change is -0.000000311993943 Root 4 : 11.462247118911640 Change is -0.000000000116101 Iteration 15 Dimension 24 NMult 23 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.237241639457232 Root 2 : 5.811077650676686 Change is -0.000001263151790 Root 3 : 10.914572616125710 Change is -0.000000170602894 Root 4 : 11.462247118902000 Change is -0.000000000009646 Iteration 16 Dimension 25 NMult 24 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.237242384061828 Root 2 : 5.811065854733489 Change is -0.000011795943197 Root 3 : 10.914572596787720 Change is -0.000000019337990 Root 4 : 11.462247118886560 Change is -0.000000000015441 Iteration 17 Dimension 26 NMult 25 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.237242420243194 Root 2 : 5.811059613615134 Change is -0.000006241118355 Root 3 : 10.914569379550450 Change is -0.000003217237270 Root 4 : 11.462247118880040 Change is -0.000000000006513 Iteration 18 Dimension 27 NMult 26 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.237242443127788 Root 2 : 5.811055079468871 Change is -0.000004534146263 Root 3 : 10.914567213241520 Change is -0.000002166308924 Root 4 : 11.462247118876770 Change is -0.000000000003276 Iteration 19 Dimension 28 NMult 27 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Root 4 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.237242447049566 Root 2 : 5.811046583564064 Change is -0.000008495904807 Root 3 : 10.914560185763970 Change is -0.000007027477554 Root 4 : 11.462247118857970 Change is -0.000000000018791 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= NaN Y2= NaN X2-Y2-1= NaN S2Grnd= 0.000 Ra= NaN Rb= NaN T= NaN S2Ext= NaN S2= NaN ExtSpn: IState= 2 X2= 1.203 Y2= 0.203 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.006 Y2= 0.006 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 NaN NaN NaN NaN NaN 2 0.0000 0.0000 1.8820 3.5419 0.5043 3 0.0000 0.0000 -0.0001 0.0000 0.0000 4 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 NaN NaN NaN NaN NaN 2 0.0000 0.0000 -0.3998 0.1599 0.4991 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 NaN NaN NaN 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 NaN NaN NaN NaN NaN NaN 2 0.0000 0.0000 -1.5111 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 NaN NaN NaN NaN 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 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 NaN NaN NaN NaN 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 NaN NaN NaN NaN NaN 2 0.0000 0.0000 -0.7525 0.7525 0.5016 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 CIS wavefunction symmetry could not be determined. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 5.8110 eV 213.36 nm f=0.5043 =0.000 1A -> 2A 0.76347 1A -> 4A 0.13470 1B -> 2B 0.76347 1B -> 4B 0.13470 1A <- 2A -0.31458 1B <- 2B -0.31458 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.9146 eV 113.60 nm f=0.0000 =2.000 1A -> 3A 0.70705 1B -> 3B -0.70705 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.4622 eV 108.17 nm f=0.0000 =2.000 1A -> 4A 0.70479 1B -> 4B -0.70479 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 4 LETran= 82. Leave Link 914 at Wed Jan 20 14:04:25 2021, MaxMem= 33554432 cpu: 6.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 31 3.873939 Leave Link 108 at Wed Jan 20 14:04:25 2021, 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 Wed Jan 20 14:04:25 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:04:25 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:04:25 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:04:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:04:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= -1.00018743980747 Leave Link 401 at Wed Jan 20 14:04:26 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.997812569587910 DIIS: error= 9.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.997812569587910 IErMin= 1 ErrMin= 9.52D-04 ErrMax= 9.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-05 BMatP= 2.29D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.752 Goal= None Shift= 0.000 Gap= 1.752 Goal= None Shift= 0.000 RMSDP=4.69D-05 MaxDP=1.10D-03 OVMax= 3.01D-03 Cycle 2 Pass 0 IDiag 1: E=-0.997821194857398 Delta-E= -0.000008625269 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.997821194857398 IErMin= 2 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-07 BMatP= 2.29D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: 0.116D+00 0.884D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.116D+00 0.884D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=2.92D-04 DE=-8.63D-06 OVMax= 6.26D-04 Cycle 3 Pass 0 IDiag 1: E=-0.997821581072861 Delta-E= -0.000000386215 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.997821581072861 IErMin= 3 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 5.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-02 0.448D-01 0.962D+00 Coeff: -0.636D-02 0.448D-01 0.962D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.48D-07 MaxDP=2.23D-05 DE=-3.86D-07 OVMax= 5.18D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E=-0.997818751182193 Delta-E= 0.000002829891 Rises=F Damp=F DIIS: error= 6.41D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.997818751182193 IErMin= 1 ErrMin= 6.41D-06 ErrMax= 6.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=9.48D-07 MaxDP=2.23D-05 DE= 2.83D-06 OVMax= 1.42D-04 Cycle 5 Pass 1 IDiag 1: E=-0.997818733369886 Delta-E= 0.000000017812 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin=-0.997818751182193 IErMin= 1 ErrMin= 6.41D-06 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.825D+00 0.175D+00 Coeff: 0.825D+00 0.175D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=2.67D-05 DE= 1.78D-08 OVMax= 1.56D-04 Cycle 6 Pass 1 IDiag 1: E=-0.997818750425524 Delta-E= -0.000000017056 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin=-0.997818751182193 IErMin= 1 ErrMin= 6.41D-06 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-01 0.219D+00 0.801D+00 Coeff: -0.204D-01 0.219D+00 0.801D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=6.36D-06 DE=-1.71D-08 OVMax= 3.50D-05 Cycle 7 Pass 1 IDiag 1: E=-0.997818751855313 Delta-E= -0.000000001430 Rises=F Damp=F DIIS: error= 8.88D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.997818751855313 IErMin= 4 ErrMin= 8.88D-08 ErrMax= 8.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-13 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-02 0.290D-01 0.106D+00 0.868D+00 Coeff: -0.342D-02 0.290D-01 0.106D+00 0.868D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=3.52D-07 DE=-1.43D-09 OVMax= 1.75D-06 Cycle 8 Pass 1 IDiag 1: E=-0.997818751857004 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.997818751857004 IErMin= 4 ErrMin= 8.88D-08 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-13 BMatP= 1.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-02 0.359D-01 0.132D+00 0.184D+01-0.100D+01 Coeff: -0.488D-02 0.359D-01 0.132D+00 0.184D+01-0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=6.04D-07 DE=-1.69D-12 OVMax= 3.37D-06 Cycle 9 Pass 1 IDiag 1: E=-0.997818751854605 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.37D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin=-0.997818751857004 IErMin= 6 ErrMin= 2.37D-08 ErrMax= 2.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 1.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.815D-04-0.201D-02-0.724D-02 0.160D+00-0.256D+00 0.111D+01 Coeff: 0.815D-04-0.201D-02-0.724D-02 0.160D+00-0.256D+00 0.111D+01 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.79D-09 MaxDP=1.17D-07 DE= 2.40D-12 OVMax= 6.07D-07 SCF Done: E(UB-LYP) = -0.997818751855 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.2497 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.984655029578D-01 PE=-2.392054505692D+00 EE= 3.376350271772D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:04:29 2021, MaxMem= 33554432 cpu: 1.3 (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 0.12481466D+02 **** Warning!!: The smallest alpha delta epsilon is 0.83101437D-01 **** Warning!!: The largest beta MO coefficient is 0.12481466D+02 **** Warning!!: The smallest beta delta epsilon is 0.83101437D-01 Leave Link 801 at Wed Jan 20 14:04:29 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 4 dimension of matrix: 138 *** WARNING: Number of orthogonal guesses is 3 Iteration 1 Dimension 3 NMult 0 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 5.637513449626839 Root 2 : 10.889578176384420 Root 3 : 11.387918960957280 Iteration 2 Dimension 6 NMult 3 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001650209805561 Excitation Energies [eV] at current iteration: Root 1 : 5.637461150978813 Change is -0.000052298648027 Root 2 : 10.889328304122780 Change is -0.000249872261636 Root 3 : 11.387691412353240 Change is -0.000227548604036 Iteration 3 Dimension 7 NMult 6 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.021300069032010 Excitation Energies [eV] at current iteration: Root 1 : 5.637461150968035 Change is -0.000000000010777 Root 2 : 10.889328304122700 Change is -0.000000000000083 Root 3 : 11.383649266126740 Change is -0.004042146226502 Iteration 4 Dimension 8 NMult 7 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. No map to state 2 New state 3 was old state 2 Root 3 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.637461150955918 Change is -0.000000000012118 Root 2 : 8.248242675984891 Root 3 : 10.889328304122710 Change is 0.000000000000008 Iteration 5 Dimension 9 NMult 8 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. New state 1 was old state 2 Root 1 not converged, maximum delta is 0.043482816745826 New state 2 was old state 1 Root 2 has converged. Root 3 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.228259818411153 Change is -3.019982857573738 Root 2 : 5.637461151212610 Change is 0.000000000256693 Root 3 : 10.889328304122700 Change is -0.000000000000008 Iteration 6 Dimension 10 NMult 9 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 not converged, maximum delta is 0.049965098162458 Root 2 has converged. Root 3 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.621162070881415 Change is -2.607097747529738 Root 2 : 5.637461150140939 Change is -0.000000001071672 Root 3 : 10.889328304122730 Change is 0.000000000000030 Iteration 7 Dimension 11 NMult 10 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 not converged, maximum delta is 0.019119223571051 Root 2 has converged. Root 3 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.522990442293876 Change is -1.098171628587538 Root 2 : 5.637461118812904 Change is -0.000000031328036 Root 3 : 10.889328304122720 Change is -0.000000000000008 Iteration 8 Dimension 12 NMult 11 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.821233845398931 Root 2 : 5.637460758685523 Change is -0.000000360127380 Root 3 : 10.889328304122710 Change is -0.000000000000008 Iteration 9 Dimension 13 NMult 12 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.028774132674620 Root 2 : 5.637453036061768 Change is -0.000007722623755 Root 3 : 10.889328304122700 Change is -0.000000000000015 Iteration 10 Dimension 14 NMult 13 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.165038320327886 Root 2 : 5.637449435791635 Change is -0.000003600270133 Root 3 : 10.889328304122730 Change is 0.000000000000030 Iteration 11 Dimension 15 NMult 14 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.220865961559407 Root 2 : 5.637449226844794 Change is -0.000000208946841 Root 3 : 10.889328304122730 Change is 0.000000000000000 Iteration 12 Dimension 16 NMult 15 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.239162597164709 Root 2 : 5.637449206959702 Change is -0.000000019885092 Root 3 : 10.889328304122710 Change is -0.000000000000023 Iteration 13 Dimension 17 NMult 16 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.241490539444128 Root 2 : 5.637449204742842 Change is -0.000000002216860 Root 3 : 10.889328304122720 Change is 0.000000000000015 Iteration 14 Dimension 18 NMult 17 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.241550904713362 Root 2 : 5.637449181272113 Change is -0.000000023470728 Root 3 : 10.889328304122710 Change is -0.000000000000015 Iteration 15 Dimension 19 NMult 18 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.241573692072222 Root 2 : 5.637449170783565 Change is -0.000000010488548 Root 3 : 10.889328304122710 Change is 0.000000000000000 Iteration 16 Dimension 20 NMult 19 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.241573757166893 Root 2 : 5.637448918875988 Change is -0.000000251907578 Root 3 : 10.889328304114390 Change is -0.000000000008320 Iteration 17 Dimension 21 NMult 20 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.241573761745827 Root 2 : 5.637444191353995 Change is -0.000004727521992 Root 3 : 10.889328304079610 Change is -0.000000000034773 Iteration 18 Dimension 22 NMult 21 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.241573765430777 Root 2 : 5.637443498238021 Change is -0.000000693115974 Root 3 : 10.889328303795250 Change is -0.000000000284369 Iteration 19 Dimension 23 NMult 22 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. No map to state 1 Root 2 has converged. Root 3 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.241573766672009 Root 2 : 5.637427921128107 Change is -0.000015577109914 Root 3 : 10.889328301918180 Change is -0.000000001877067 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= NaN Y2= NaN X2-Y2-1= NaN S2Grnd= 0.000 Ra= NaN Rb= NaN T= NaN S2Ext= NaN S2= NaN ExtSpn: IState= 2 X2= 1.222 Y2= 0.222 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 NaN NaN NaN NaN NaN 2 0.0000 0.0000 1.8890 3.5682 0.4928 3 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 NaN NaN NaN NaN NaN 2 0.0000 0.0000 -0.3892 0.1515 0.4874 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 NaN NaN NaN 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 NaN NaN NaN NaN NaN NaN 2 0.0000 0.0000 -1.5077 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 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 NaN NaN NaN NaN 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 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 NaN NaN NaN NaN 2 0.0000 0.0000 0.0000 0.0000 3 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 NaN NaN NaN NaN NaN 2 0.0000 0.0000 -0.7352 0.7352 0.4901 3 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 LASSW sees vector with all elements less than 0.100000000000E-03 CIS wavefunction symmetry could not be determined. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 5.6374 eV 219.93 nm f=0.4928 =0.000 1A -> 2A 0.77022 1A -> 4A 0.13124 1B -> 2B 0.77022 1B -> 4B 0.13124 1A <- 2A -0.32921 1B <- 2B -0.32921 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.8893 eV 113.86 nm f=0.0000 =2.000 1A -> 3A 0.70704 1B -> 3B -0.70704 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. Leave Link 914 at Wed Jan 20 14:04:35 2021, MaxMem= 33554432 cpu: 4.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 32 3.968425 Leave Link 108 at Wed Jan 20 14:04:35 2021, 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 Wed Jan 20 14:04:35 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:04:36 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:04:36 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:04:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:04:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.995916618895788 Leave Link 401 at Wed Jan 20 14:04:36 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.993514490833499 DIIS: error= 8.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.993514490833499 IErMin= 1 ErrMin= 8.85D-04 ErrMax= 8.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 2.00D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.764 Goal= None Shift= 0.000 Gap= 1.764 Goal= None Shift= 0.000 RMSDP=4.53D-05 MaxDP=1.06D-03 OVMax= 2.84D-03 Cycle 2 Pass 0 IDiag 1: E=-0.993522117805196 Delta-E= -0.000007626972 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.993522117805196 IErMin= 2 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-07 BMatP= 2.00D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.116D+00 0.884D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.116D+00 0.884D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=2.74D-04 DE=-7.63D-06 OVMax= 5.82D-04 Cycle 3 Pass 0 IDiag 1: E=-0.993522452392982 Delta-E= -0.000000334588 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.993522452392982 IErMin= 3 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 4.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-02 0.414D-01 0.965D+00 Coeff: -0.657D-02 0.414D-01 0.965D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=8.41D-07 MaxDP=1.76D-05 DE=-3.35D-07 OVMax= 4.19D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E=-0.993520684436268 Delta-E= 0.000001767957 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.993520684436268 IErMin= 1 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 5.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=8.41D-07 MaxDP=1.76D-05 DE= 1.77D-06 OVMax= 1.01D-05 Cycle 5 Pass 1 IDiag 1: E=-0.993520684833613 Delta-E= -0.000000000397 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.993520684833613 IErMin= 2 ErrMin= 3.24D-07 ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-12 BMatP= 5.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-01 0.103D+01 Coeff: -0.259D-01 0.103D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=8.22D-07 DE=-3.97D-10 OVMax= 1.19D-06 Cycle 6 Pass 1 IDiag 1: E=-0.993520684835212 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.89D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.993520684835212 IErMin= 3 ErrMin= 6.89D-08 ErrMax= 6.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-14 BMatP= 7.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-02 0.117D+00 0.887D+00 Coeff: -0.364D-02 0.117D+00 0.887D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=5.22D-09 MaxDP=1.50D-07 DE=-1.60D-12 OVMax= 3.65D-07 SCF Done: E(UB-LYP) = -0.993520684835 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.2424 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.996582816229D-01 PE=-2.376623714758D+00 EE= 3.314556013524D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:04:38 2021, MaxMem= 33554432 cpu: 0.8 (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 0.12468937D+02 **** Warning!!: The smallest alpha delta epsilon is 0.77659558D-01 **** Warning!!: The largest beta MO coefficient is 0.12468938D+02 **** Warning!!: The smallest beta delta epsilon is 0.77659558D-01 Leave Link 801 at Wed Jan 20 14:04:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 3 dimension of matrix: 138 *** WARNING: Number of orthogonal guesses is 2 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 5.468975722429716 Root 2 : 10.864002686709600 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.468891916738731 Change is -0.000083805690985 Root 2 : 10.863601695705290 Change is -0.000400991004307 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.242 Y2= 0.242 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8948 3.5902 0.4810 2 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 -0.3786 0.1433 0.4755 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.5025 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.7174 0.7174 0.4783 2 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: 1.000-?Sym 5.4689 eV 226.71 nm f=0.4810 =0.000 1A -> 2A 0.77719 1A -> 4A 0.12807 1B -> 2B 0.77719 1B -> 4B -0.12807 1A <- 2A -0.34397 1B <- 2B -0.34397 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.792542596224 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.8636 eV 114.13 nm f=0.0000 =2.000 1A -> 3A 0.70705 1B -> 3B -0.70705 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:04:40 2021, MaxMem= 33554432 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 33 4.062911 Leave Link 108 at Wed Jan 20 14:04:40 2021, 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 Wed Jan 20 14:04:40 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:04:40 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:04:40 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:04:40 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:04:41 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.991870290580245 Leave Link 401 at Wed Jan 20 14:04:41 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.989444113456781 DIIS: error= 8.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.989444113456781 IErMin= 1 ErrMin= 8.22D-04 ErrMax= 8.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.75D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.767 Goal= None Shift= 0.000 Gap= 1.767 Goal= None Shift= 0.000 RMSDP=4.42D-05 MaxDP=1.02D-03 OVMax= 2.68D-03 Cycle 2 Pass 0 IDiag 1: E=-0.989450860194594 Delta-E= -0.000006746738 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.989450860194594 IErMin= 2 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-07 BMatP= 1.75D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.115D+00 0.885D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.115D+00 0.885D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=2.59D-04 DE=-6.75D-06 OVMax= 5.43D-04 Cycle 3 Pass 0 IDiag 1: E=-0.989451151071639 Delta-E= -0.000000290877 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.989451151071639 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 4.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-02 0.402D-01 0.966D+00 Coeff: -0.656D-02 0.402D-01 0.966D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=9.61D-07 MaxDP=2.75D-05 DE=-2.91D-07 OVMax= 8.37D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E=-0.989450324619872 Delta-E= 0.000000826452 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.989450324619872 IErMin= 1 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=9.61D-07 MaxDP=2.75D-05 DE= 8.26D-07 OVMax= 5.47D-04 Cycle 5 Pass 1 IDiag 1: E=-0.989450043062484 Delta-E= 0.000000281557 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin=-0.989450324619872 IErMin= 1 ErrMin= 2.10D-05 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-07 BMatP= 1.89D-08 IDIUse=3 WtCom= 4.50D-01 WtEn= 5.50D-01 Coeff-Com: 0.862D+00 0.138D+00 Coeff-En: 0.931D+00 0.685D-01 Coeff: 0.900D+00 0.996D-01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=6.78D-05 DE= 2.82D-07 OVMax= 4.04D-04 Cycle 6 Pass 1 IDiag 1: E=-0.989450323136770 Delta-E= -0.000000280074 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin=-0.989450324619872 IErMin= 1 ErrMin= 2.10D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-01-0.200D+00 0.122D+01 Coeff: -0.226D-01-0.200D+00 0.122D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.14D-07 MaxDP=1.45D-05 DE=-2.80D-07 OVMax= 8.09D-05 Cycle 7 Pass 1 IDiag 1: E=-0.989450330596246 Delta-E= -0.000000007459 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.989450330596246 IErMin= 4 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-02-0.479D-01 0.293D+00 0.761D+00 Coeff: -0.569D-02-0.479D-01 0.293D+00 0.761D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.40D-08 MaxDP=1.08D-06 DE=-7.46D-09 OVMax= 5.60D-06 Cycle 8 Pass 1 IDiag 1: E=-0.989450330614089 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 5.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.989450330614089 IErMin= 4 ErrMin= 2.82D-07 ErrMax= 5.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-12 BMatP= 1.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-02-0.445D-01 0.272D+00 0.174D+01-0.957D+00 Coeff: -0.567D-02-0.445D-01 0.272D+00 0.174D+01-0.957D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=8.94D-08 MaxDP=2.01D-06 DE=-1.78D-11 OVMax= 1.14D-05 Cycle 9 Pass 1 IDiag 1: E=-0.989450330589365 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin=-0.989450330614089 IErMin= 6 ErrMin= 2.33D-08 ErrMax= 2.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 1.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03 0.125D-02-0.767D-02 0.909D-01-0.913D-01 0.101D+01 Coeff: 0.131D-03 0.125D-02-0.767D-02 0.909D-01-0.913D-01 0.101D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.22D-09 MaxDP=1.08D-07 DE= 2.47D-11 OVMax= 5.29D-07 SCF Done: E(UB-LYP) = -0.989450330589 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.2351 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.011358008923D-01 PE=-2.362203259781D+00 EE= 3.254881940711D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:04:43 2021, MaxMem= 33554432 cpu: 1.3 (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 0.12452614D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72572351D-01 **** Warning!!: The largest beta MO coefficient is 0.12452614D+02 **** Warning!!: The smallest beta delta epsilon is 0.72572351D-01 Leave Link 801 at Wed Jan 20 14:04:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 5.305360847421789 Root 2 : 10.837148944466830 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002642448559328 Excitation Energies [eV] at current iteration: Root 1 : 5.305233290917957 Change is -0.000127556503832 Root 2 : 10.835704532725980 Change is -0.001444411740858 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002005546383479 Excitation Energies [eV] at current iteration: Root 1 : 5.305233290917957 Change is 0.000000000000000 Root 2 : 10.834923655760020 Change is -0.000780876965953 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002281838614206 Excitation Energies [eV] at current iteration: Root 1 : 5.305233290917957 Change is 0.000000000000000 Root 2 : 10.834541469977930 Change is -0.000382185782094 Iteration 5 Dimension 7 NMult 6 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.003039409865119 Excitation Energies [eV] at current iteration: Root 1 : 5.305233290917957 Change is 0.000000000000000 Root 2 : 10.834300346611320 Change is -0.000241123366606 Iteration 6 Dimension 8 NMult 7 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.003846225730025 Excitation Energies [eV] at current iteration: Root 1 : 5.305233290917957 Change is 0.000000000000000 Root 2 : 10.834065895026470 Change is -0.000234451584851 Iteration 7 Dimension 9 NMult 8 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.305233290917972 Change is 0.000000000000015 Root 2 : 10.834033942677850 Change is -0.000031952348622 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.263 Y2= 0.263 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.001 Y2= 0.001 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8993 3.6074 0.4689 2 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 -0.3680 0.1354 0.4631 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.4952 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.6990 0.6990 0.4660 2 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: 1.000-?Sym 5.3052 eV 233.70 nm f=0.4689 =0.000 1A -> 2A 0.78449 1A -> 4A 0.12450 1B -> 2B 0.78449 1B -> 4B 0.12450 1A <- 2A -0.35888 1B <- 2B -0.35888 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.794486586073 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.8340 eV 114.44 nm f=0.0000 =2.000 1A -> 3A 0.70679 1B -> 3B -0.70679 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:04:46 2021, MaxMem= 33554432 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 34 4.157397 Leave Link 108 at Wed Jan 20 14:04:46 2021, 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 Wed Jan 20 14:04:46 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:04:46 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:04:46 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:04:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:04:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.988038848165762 Leave Link 401 at Wed Jan 20 14:04:47 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.985592702166312 DIIS: error= 7.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.985592702166312 IErMin= 1 ErrMin= 7.64D-04 ErrMax= 7.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.53D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.759 Goal= None Shift= 0.000 Gap= 1.759 Goal= None Shift= 0.000 RMSDP=4.30D-05 MaxDP=9.87D-04 OVMax= 2.53D-03 Cycle 2 Pass 0 IDiag 1: E=-0.985598663171168 Delta-E= -0.000005961005 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.985598663171168 IErMin= 2 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 1.53D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.115D+00 0.885D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.115D+00 0.885D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=2.42D-04 DE=-5.96D-06 OVMax= 5.06D-04 Cycle 3 Pass 0 IDiag 1: E=-0.985598917095526 Delta-E= -0.000000253924 Rises=F Damp=F DIIS: error= 9.81D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.985598917095526 IErMin= 3 ErrMin= 9.81D-06 ErrMax= 9.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 3.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-02 0.372D-01 0.970D+00 Coeff: -0.681D-02 0.372D-01 0.970D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.99D-07 MaxDP=1.53D-05 DE=-2.54D-07 OVMax= 3.48D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E=-0.985598426581728 Delta-E= 0.000000490514 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.985598426581728 IErMin= 1 ErrMin= 2.51D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.99D-07 MaxDP=1.53D-05 DE= 4.91D-07 OVMax= 1.66D-05 Cycle 5 Pass 1 IDiag 1: E=-0.985598427484752 Delta-E= -0.000000000903 Rises=F Damp=F DIIS: error= 5.52D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.985598427484752 IErMin= 2 ErrMin= 5.52D-07 ErrMax= 5.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-01 0.103D+01 Coeff: -0.253D-01 0.103D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=7.88D-08 MaxDP=1.31D-06 DE=-9.03D-10 OVMax= 1.95D-06 Cycle 6 Pass 1 IDiag 1: E=-0.985598427487861 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.985598427487861 IErMin= 3 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-13 BMatP= 1.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-02 0.187D+00 0.818D+00 Coeff: -0.495D-02 0.187D+00 0.818D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.84D-08 MaxDP=9.58D-07 DE=-3.11D-12 OVMax= 4.86D-06 Cycle 7 Pass 1 IDiag 1: E=-0.985598427467123 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.985598427487861 IErMin= 3 ErrMin= 2.04D-07 ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 9.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.107D+00 0.776D+00 0.121D+00 Coeff: -0.294D-02 0.107D+00 0.776D+00 0.121D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=7.13D-07 DE= 2.07D-11 OVMax= 4.22D-06 Cycle 8 Pass 1 IDiag 1: E=-0.985598427488525 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.985598427488525 IErMin= 5 ErrMin= 2.36D-08 ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-15 BMatP= 9.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.945D-04-0.417D-02 0.344D-01 0.181D-01 0.952D+00 Coeff: 0.945D-04-0.417D-02 0.344D-01 0.181D-01 0.952D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.55D-09 MaxDP=5.03D-08 DE=-2.14D-11 OVMax= 2.32D-07 SCF Done: E(UB-LYP) = -0.985598427489 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.2276 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.028594067081D-01 PE=-2.348717963487D+00 EE= 3.197250344772D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:04:49 2021, MaxMem= 33554432 cpu: 1.1 (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 0.12433107D+02 **** Warning!!: The smallest alpha delta epsilon is 0.67817653D-01 **** Warning!!: The largest beta MO coefficient is 0.12433107D+02 **** Warning!!: The smallest beta delta epsilon is 0.67817653D-01 Leave Link 801 at Wed Jan 20 14:04:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 5.146452547268797 Root 2 : 10.803692145712810 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.146302088440652 Change is -0.000150458828146 Root 2 : 10.803454808869810 Change is -0.000237336843000 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.285 Y2= 0.285 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.9029 3.6210 0.4565 2 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 -0.3575 0.1278 0.4506 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.4863 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.6803 0.6803 0.4535 2 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: 1.000-?Sym 5.1463 eV 240.92 nm f=0.4565 =0.000 1A -> 2A 0.79208 1A -> 4A 0.12070 1B -> 2B 0.79208 1B -> 4B -0.12070 1A <- 2A -0.37395 1B <- 2B -0.37395 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.796475297448 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.8035 eV 114.76 nm f=0.0000 =2.000 1A -> 3A 0.70684 1B -> 3B -0.70684 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:04:50 2021, MaxMem= 33554432 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 35 4.251884 Leave Link 108 at Wed Jan 20 14:04:50 2021, 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 Wed Jan 20 14:04:50 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:04:50 2021, 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= 1.69D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:04:51 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:04:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:04:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.984412938868111 Leave Link 401 at Wed Jan 20 14:04:51 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.981950852349798 DIIS: error= 7.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.981950852349798 IErMin= 1 ErrMin= 7.09D-04 ErrMax= 7.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 1.34D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.743 Goal= None Shift= 0.000 Gap= 1.743 Goal= None Shift= 0.000 RMSDP=4.16D-05 MaxDP=9.56D-04 OVMax= 2.38D-03 Cycle 2 Pass 0 IDiag 1: E=-0.981956109927983 Delta-E= -0.000005257578 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.981956109927983 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 1.34D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.115D+00 0.885D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.115D+00 0.885D+00 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=2.27D-04 DE=-5.26D-06 OVMax= 4.73D-04 Cycle 3 Pass 0 IDiag 1: E=-0.981956332236993 Delta-E= -0.000000222309 Rises=F Damp=F DIIS: error= 9.16D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.981956332236993 IErMin= 3 ErrMin= 9.16D-06 ErrMax= 9.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 3.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-02 0.357D-01 0.971D+00 Coeff: -0.684D-02 0.357D-01 0.971D+00 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=1.46D-05 DE=-2.22D-07 OVMax= 3.19D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E=-0.981955750723791 Delta-E= 0.000000581513 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.981955750723791 IErMin= 1 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=1.46D-05 DE= 5.82D-07 OVMax= 1.96D-05 Cycle 5 Pass 1 IDiag 1: E=-0.981955751588810 Delta-E= -0.000000000865 Rises=F Damp=F DIIS: error= 6.61D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.981955751588810 IErMin= 2 ErrMin= 6.61D-07 ErrMax= 6.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-01 0.103D+01 Coeff: -0.259D-01 0.103D+01 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=4.54D-06 DE=-8.65D-10 OVMax= 2.07D-05 Cycle 6 Pass 1 IDiag 1: E=-0.981955751681796 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.981955751681796 IErMin= 2 ErrMin= 6.61D-07 ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-11 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-01 0.941D+00 0.832D-01 Coeff: -0.237D-01 0.941D+00 0.832D-01 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.69D-08 MaxDP=1.13D-06 DE=-9.30D-11 OVMax= 6.65D-06 Cycle 7 Pass 1 IDiag 1: E=-0.981955751737873 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.981955751737873 IErMin= 2 ErrMin= 6.61D-07 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-11 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.105D+01 0.226D+00-0.250D+00 Coeff: -0.266D-01 0.105D+01 0.226D+00-0.250D+00 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.35D-08 MaxDP=1.57D-06 DE=-5.61D-11 OVMax= 9.18D-06 Cycle 8 Pass 1 IDiag 1: E=-0.981955751670503 Delta-E= 0.000000000067 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin=-0.981955751737873 IErMin= 2 ErrMin= 6.61D-07 ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-02 0.191D+00 0.248D+01-0.465D+01 0.298D+01 Coeff: -0.536D-02 0.191D+00 0.248D+01-0.465D+01 0.298D+01 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=4.57D-06 DE= 6.74D-11 OVMax= 2.57D-05 Cycle 9 Pass 1 IDiag 1: E=-0.981955751571312 Delta-E= 0.000000000099 Rises=F Damp=F DIIS: error= 9.73D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin=-0.981955751737873 IErMin= 6 ErrMin= 9.73D-09 ErrMax= 9.73D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-15 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.113D-01 0.680D-01-0.130D+00 0.860D-01 0.987D+00 Coeff: 0.257D-03-0.113D-01 0.680D-01-0.130D+00 0.860D-01 0.987D+00 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.42D-09 MaxDP=4.25D-08 DE= 9.92D-11 OVMax= 1.46D-07 SCF Done: E(UB-LYP) = -0.981955751571 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.2201 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.047941062188D-01 PE=-2.336098663689D+00 EE= 3.141589354148D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:04:53 2021, MaxMem= 33554432 cpu: 1.3 (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 0.12411511D+02 **** Warning!!: The smallest alpha delta epsilon is 0.63374379D-01 **** Warning!!: The largest beta MO coefficient is 0.12411511D+02 **** Warning!!: The smallest beta delta epsilon is 0.63374379D-01 Leave Link 801 at Wed Jan 20 14:04:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 4.992070842483800 Root 2 : 10.771200834162180 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002476149852449 Excitation Energies [eV] at current iteration: Root 1 : 4.991965457763357 Change is -0.000105384720444 Root 2 : 10.770432404870530 Change is -0.000768429291650 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.003359276475241 Excitation Energies [eV] at current iteration: Root 1 : 4.991965457763357 Change is 0.000000000000000 Root 2 : 10.769671563339130 Change is -0.000760841531405 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.004049679862276 Excitation Energies [eV] at current iteration: Root 1 : 4.991965457763357 Change is 0.000000000000000 Root 2 : 10.769167482336010 Change is -0.000504081003122 Iteration 5 Dimension 7 NMult 6 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.003884946928676 Excitation Energies [eV] at current iteration: Root 1 : 4.991965457763373 Change is 0.000000000000017 Root 2 : 10.768857621615110 Change is -0.000309860720895 Iteration 6 Dimension 8 NMult 7 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.003293385938192 Excitation Energies [eV] at current iteration: Root 1 : 4.991965457763373 Change is 0.000000000000000 Root 2 : 10.768639410245860 Change is -0.000218211369249 Iteration 7 Dimension 9 NMult 8 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.991965457763373 Change is 0.000000000000000 Root 2 : 10.768621270619240 Change is -0.000018139626625 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.308 Y2= 0.308 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.9055 3.6309 0.4441 2 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 -0.3471 0.1205 0.4378 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.4758 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.6614 0.6614 0.4409 2 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: 1.000-?Sym 4.9920 eV 248.37 nm f=0.4441 =0.000 1A -> 2A 0.79989 1A -> 4A 0.11711 1B -> 2B 0.79988 1B -> 4B 0.11711 1A <- 2A -0.38913 1B <- 2B -0.38913 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.798504388592 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.7686 eV 115.13 nm f=0.0000 =2.000 1A -> 3A 0.70639 1B -> 3B -0.70639 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:04:55 2021, MaxMem= 33554432 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 36 4.346370 Leave Link 108 at Wed Jan 20 14:04:55 2021, 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 Wed Jan 20 14:04:55 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:04:56 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:04:56 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:04:56 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:04:56 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.980983661195178 Leave Link 401 at Wed Jan 20 14:04:56 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.978508805508030 DIIS: error= 6.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.978508805508030 IErMin= 1 ErrMin= 6.59D-04 ErrMax= 6.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.16D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.722 Goal= None Shift= 0.000 Gap= 1.722 Goal= None Shift= 0.000 RMSDP=4.02D-05 MaxDP=9.27D-04 OVMax= 2.25D-03 Cycle 2 Pass 0 IDiag 1: E=-0.978513438109253 Delta-E= -0.000004632601 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.978513438109253 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 1.16D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.116D+00 0.884D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.116D+00 0.884D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.12D-04 DE=-4.63D-06 OVMax= 4.42D-04 Cycle 3 Pass 0 IDiag 1: E=-0.978513633355309 Delta-E= -0.000000195246 Rises=F Damp=F DIIS: error= 8.54D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.978513633355309 IErMin= 3 ErrMin= 8.54D-06 ErrMax= 8.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 2.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-02 0.346D-01 0.972D+00 Coeff: -0.680D-02 0.346D-01 0.972D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.84D-07 MaxDP=1.32D-05 DE=-1.95D-07 OVMax= 2.90D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E=-0.978513260976713 Delta-E= 0.000000372379 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.978513260976713 IErMin= 1 ErrMin= 1.91D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-09 BMatP= 8.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.84D-07 MaxDP=1.32D-05 DE= 3.72D-07 OVMax= 2.13D-05 Cycle 5 Pass 1 IDiag 1: E=-0.978513261869593 Delta-E= -0.000000000893 Rises=F Damp=F DIIS: error= 5.84D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.978513261869593 IErMin= 2 ErrMin= 5.84D-07 ErrMax= 5.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 8.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-01 0.103D+01 Coeff: -0.275D-01 0.103D+01 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.51D-08 MaxDP=7.98D-07 DE=-8.93D-10 OVMax= 1.75D-06 Cycle 6 Pass 1 IDiag 1: E=-0.978513261873032 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.978513261873032 IErMin= 3 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-13 BMatP= 1.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-02 0.122D+00 0.882D+00 Coeff: -0.355D-02 0.122D+00 0.882D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.46D-09 MaxDP=2.15D-07 DE=-3.44D-12 OVMax= 4.50D-07 SCF Done: E(UB-LYP) = -0.978513261873 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.2127 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.069084880759D-01 PE=-2.324281720862D+00 EE= 3.087829237004D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:04:57 2021, MaxMem= 33554432 cpu: 0.8 (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 0.12389191D+02 **** Warning!!: The smallest alpha delta epsilon is 0.59222562D-01 **** Warning!!: The largest beta MO coefficient is 0.12389191D+02 **** Warning!!: The smallest beta delta epsilon is 0.59222562D-01 Leave Link 801 at Wed Jan 20 14:04:57 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 4.842213893130960 Root 2 : 10.732068606055800 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.842116327765030 Change is -0.000097565365930 Root 2 : 10.731842371792690 Change is -0.000226234263104 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.332 Y2= 0.332 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.9072 3.6376 0.4315 2 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 -0.3368 0.1134 0.4250 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.4638 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.6423 0.6423 0.4282 2 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: 1.000-?Sym 4.8421 eV 256.05 nm f=0.4315 =0.000 1A -> 2A 0.80794 1A -> 4A 0.11359 1B -> 2B 0.80794 1B -> 4B -0.11359 1A <- 2A -0.40444 1B <- 2B -0.40444 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.800568753332 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.7318 eV 115.53 nm f=0.0000 =2.000 1A -> 3A 0.70654 1B -> 3B -0.70654 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:04:59 2021, MaxMem= 33554432 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 37 4.440856 Leave Link 108 at Wed Jan 20 14:04:59 2021, 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 Wed Jan 20 14:04:59 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:04:59 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:05:00 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:05:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:05:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.977742401549251 Leave Link 401 at Wed Jan 20 14:05:00 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.975256965815782 DIIS: error= 6.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.975256965815782 IErMin= 1 ErrMin= 6.13D-04 ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.01D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.696 Goal= None Shift= 0.000 Gap= 1.696 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=9.01D-04 OVMax= 2.13D-03 Cycle 2 Pass 0 IDiag 1: E=-0.975261049557292 Delta-E= -0.000004083742 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.975261049557292 IErMin= 2 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 1.01D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: 0.117D+00 0.883D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.117D+00 0.883D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=9.98D-06 MaxDP=2.05D-04 DE=-4.08D-06 OVMax= 4.15D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.975262030659882 Delta-E= -0.000000981103 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.975262030659882 IErMin= 1 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=9.98D-06 MaxDP=2.05D-04 DE=-9.81D-07 OVMax= 2.11D-04 Cycle 4 Pass 1 IDiag 1: E=-0.975261987182005 Delta-E= 0.000000043478 Rises=F Damp=F DIIS: error= 5.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin=-0.975262030659882 IErMin= 1 ErrMin= 2.07D-05 ErrMax= 5.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-08 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.789D+00 0.211D+00 Coeff: 0.789D+00 0.211D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.54D-06 MaxDP=7.43D-05 DE= 4.35D-08 OVMax= 4.51D-04 Cycle 5 Pass 1 IDiag 1: E=-0.975261946936905 Delta-E= 0.000000040245 Rises=F Damp=F DIIS: error= 8.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin=-0.975262030659882 IErMin= 1 ErrMin= 2.07D-05 ErrMax= 8.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-02 0.581D+00 0.424D+00 Coeff: -0.512D-02 0.581D+00 0.424D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=4.48D-05 DE= 4.02D-08 OVMax= 2.62D-04 Cycle 6 Pass 1 IDiag 1: E=-0.975262032758321 Delta-E= -0.000000085821 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.975262032758321 IErMin= 4 ErrMin= 2.28D-07 ErrMax= 2.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-02 0.838D-01 0.617D-01 0.859D+00 Coeff: -0.450D-02 0.838D-01 0.617D-01 0.859D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=7.20D-07 DE=-8.58D-08 OVMax= 2.23D-06 Cycle 7 Pass 1 IDiag 1: E=-0.975262032760898 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.975262032760898 IErMin= 5 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-13 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-02 0.863D-01 0.635D-01 0.885D+00-0.297D-01 Coeff: -0.464D-02 0.863D-01 0.635D-01 0.885D+00-0.297D-01 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.35D-09 MaxDP=2.95D-08 DE=-2.58D-12 OVMax= 1.74D-07 SCF Done: E(UB-LYP) = -0.975262032761 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.2053 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.091737392073D-01 PE=-2.313208301653D+00 EE= 3.035907387956D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:05:01 2021, MaxMem= 33554432 cpu: 1.1 (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 0.12367590D+02 **** Warning!!: The smallest alpha delta epsilon is 0.55343366D-01 **** Warning!!: The largest beta MO coefficient is 0.12367590D+02 **** Warning!!: The smallest beta delta epsilon is 0.55343366D-01 Leave Link 801 at Wed Jan 20 14:05:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 4.696699467266727 Root 2 : 10.693685251631070 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002901924677136 Excitation Energies [eV] at current iteration: Root 1 : 4.696616266955236 Change is -0.000083200311491 Root 2 : 10.692864453162370 Change is -0.000820798468703 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.004575164667320 Excitation Energies [eV] at current iteration: Root 1 : 4.696616266940988 Change is -0.000000000014248 Root 2 : 10.691932961984320 Change is -0.000931491178048 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.005484907340918 Excitation Energies [eV] at current iteration: Root 1 : 4.696616266924149 Change is -0.000000000016839 Root 2 : 10.691149267176590 Change is -0.000783694807731 Iteration 5 Dimension 7 NMult 6 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.005567460946682 Excitation Energies [eV] at current iteration: Root 1 : 4.696616266923817 Change is -0.000000000000332 Root 2 : 10.690604637835890 Change is -0.000544629340707 Iteration 6 Dimension 8 NMult 7 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.003099702052204 Excitation Energies [eV] at current iteration: Root 1 : 4.696616266741535 Change is -0.000000000182282 Root 2 : 10.690361245072670 Change is -0.000243392763212 Iteration 7 Dimension 9 NMult 8 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.696616194477506 Change is -0.000000072264029 Root 2 : 10.690341458842490 Change is -0.000019786230185 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.358 Y2= 0.358 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.9085 3.6422 0.4191 2 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 -0.3267 0.1067 0.4122 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.4507 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.6234 0.6234 0.4156 2 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: 1.000-?Sym 4.6966 eV 263.99 nm f=0.4191 =0.000 1A -> 2A 0.81620 1A -> 4A 0.11036 1B -> 2B -0.81620 1B -> 4B -0.11036 1A <- 2A -0.41986 1B <- 2B 0.41986 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.802664555964 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.6903 eV 115.98 nm f=0.0000 =2.000 1A -> 3A 0.70573 1B -> 3B -0.70573 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:05:04 2021, MaxMem= 33554432 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 38 4.535343 Leave Link 108 at Wed Jan 20 14:05:04 2021, 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 Wed Jan 20 14:05:04 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:05:04 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:05:04 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:05:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:05:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.974680541456458 Leave Link 401 at Wed Jan 20 14:05:05 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.972186314424120 DIIS: error= 5.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.972186314424120 IErMin= 1 ErrMin= 5.72D-04 ErrMax= 5.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 8.82D-06 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.669 Goal= None Shift= 0.000 Gap= 1.669 Goal= None Shift= 0.000 RMSDP=3.77D-05 MaxDP=8.76D-04 OVMax= 2.01D-03 Cycle 2 Pass 0 IDiag 1: E=-0.972189918776863 Delta-E= -0.000003604353 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.972189918776863 IErMin= 2 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 8.82D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.118D+00 0.882D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.118D+00 0.882D+00 Gap= 0.052 Goal= None Shift= 0.000 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=9.39D-06 MaxDP=1.93D-04 DE=-3.60D-06 OVMax= 3.90D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.972193151524891 Delta-E= -0.000003232748 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.972193151524891 IErMin= 1 ErrMin= 2.84D-05 ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.052 Goal= None Shift= 0.000 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=9.39D-06 MaxDP=1.93D-04 DE=-3.23D-06 OVMax= 5.72D-05 Cycle 4 Pass 1 IDiag 1: E=-0.972193154895147 Delta-E= -0.000000003370 Rises=F Damp=F DIIS: error= 4.04D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.972193154895147 IErMin= 2 ErrMin= 4.04D-06 ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-10 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.100D+01 Coeff: -0.145D-02 0.100D+01 Gap= 0.052 Goal= None Shift= 0.000 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=2.76D-05 DE=-3.37D-09 OVMax= 1.50D-04 Cycle 5 Pass 1 IDiag 1: E=-0.972193164338471 Delta-E= -0.000000009443 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.972193164338471 IErMin= 2 ErrMin= 4.04D-06 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 3.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.149D+01-0.471D+00 Coeff: -0.161D-01 0.149D+01-0.471D+00 Gap= 0.052 Goal= None Shift= 0.000 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=3.55D-05 DE=-9.44D-09 OVMax= 2.10D-04 Cycle 6 Pass 1 IDiag 1: E=-0.972193153762247 Delta-E= 0.000000010576 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.972193164338471 IErMin= 4 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-11 BMatP= 3.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.804D-02 0.478D+00-0.214D+00 0.744D+00 Coeff: -0.804D-02 0.478D+00-0.214D+00 0.744D+00 Gap= 0.052 Goal= None Shift= 0.000 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=7.73D-06 DE= 1.06D-08 OVMax= 4.43D-05 Cycle 7 Pass 1 IDiag 1: E=-0.972193152855579 Delta-E= 0.000000000907 Rises=F Damp=F DIIS: error= 8.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin=-0.972193164338471 IErMin= 4 ErrMin= 1.99D-06 ErrMax= 8.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 4.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-02 0.205D+00-0.135D+00 0.831D+00 0.104D+00 Coeff: -0.544D-02 0.205D+00-0.135D+00 0.831D+00 0.104D+00 Gap= 0.052 Goal= None Shift= 0.000 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=4.82D-06 DE= 9.07D-10 OVMax= 2.89D-05 Cycle 8 Pass 1 IDiag 1: E=-0.972193153712918 Delta-E= -0.000000000857 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin=-0.972193164338471 IErMin= 6 ErrMin= 2.35D-08 ErrMax= 2.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 4.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-03-0.138D-01 0.626D-02-0.226D-01 0.261D-05 0.103D+01 Coeff: 0.268D-03-0.138D-01 0.626D-02-0.226D-01 0.261D-05 0.103D+01 Gap= 0.052 Goal= None Shift= 0.000 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=8.47D-10 MaxDP=2.77D-08 DE=-8.57D-10 OVMax= 1.01D-07 SCF Done: E(UB-LYP) = -0.972193153713 A.U. after 8 cycles NFock= 8 Conv=0.85D-09 -V/T= 2.1979 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.115636948901D-01 PE=-2.302823544626D+00 EE= 2.985761924436D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:05:06 2021, MaxMem= 33554432 cpu: 1.2 (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 0.12387278D+02 **** Warning!!: The smallest alpha delta epsilon is 0.51719054D-01 **** Warning!!: The largest beta MO coefficient is 0.12387278D+02 **** Warning!!: The smallest beta delta epsilon is 0.51719054D-01 Leave Link 801 at Wed Jan 20 14:05:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 4.555479203253811 Root 2 : 10.647734696377430 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.555333999454617 Change is -0.000145203799194 Root 2 : 10.647470406933330 Change is -0.000264289444098 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.384 Y2= 0.384 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.9090 3.6444 0.4067 2 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 -0.3167 0.1003 0.3994 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.4363 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.6046 0.6046 0.4031 2 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: 1.000-?Sym 4.5553 eV 272.17 nm f=0.4067 =0.000 1A -> 2A 0.82470 1A -> 4A -0.10729 1B -> 2B 0.82470 1B -> 4B -0.10729 1A <- 2A -0.43540 1B <- 2B -0.43540 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.804787702274 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.6475 eV 116.44 nm f=0.0000 =2.000 1A -> 3A 0.70608 1B -> 3B -0.70608 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:05:08 2021, MaxMem= 33554432 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 39 4.629829 Leave Link 108 at Wed Jan 20 14:05:08 2021, 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 Wed Jan 20 14:05:08 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:05:08 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:05:08 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:05:08 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:05:08 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.971789400755066 Leave Link 401 at Wed Jan 20 14:05:09 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.969288595214368 DIIS: error= 5.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.969288595214368 IErMin= 1 ErrMin= 5.34D-04 ErrMax= 5.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-06 BMatP= 7.69D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.640 Goal= None Shift= 0.000 Gap= 1.640 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=8.49D-04 OVMax= 1.90D-03 Cycle 2 Pass 0 IDiag 1: E=-0.969291779372644 Delta-E= -0.000003184158 Rises=F Damp=F DIIS: error= 9.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.969291779372644 IErMin= 2 ErrMin= 9.74D-05 ErrMax= 9.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 7.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D+00 0.881D+00 Coeff: 0.119D+00 0.881D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=8.84D-06 MaxDP=1.82D-04 DE=-3.18D-06 OVMax= 3.66D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.969297767066909 Delta-E= -0.000005987694 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.969297767066909 IErMin= 1 ErrMin= 3.50D-05 ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 3.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=8.84D-06 MaxDP=1.82D-04 DE=-5.99D-06 OVMax= 3.07D-05 Cycle 4 Pass 1 IDiag 1: E=-0.969297770241175 Delta-E= -0.000000003174 Rises=F Damp=F DIIS: error= 8.13D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.969297770241175 IErMin= 2 ErrMin= 8.13D-07 ErrMax= 8.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 3.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.101D+01 Coeff: -0.136D-01 0.101D+01 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=2.29D-06 DE=-3.17D-09 OVMax= 3.94D-06 Cycle 5 Pass 1 IDiag 1: E=-0.969297770252852 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.969297770252852 IErMin= 3 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-13 BMatP= 2.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.142D+00 0.861D+00 Coeff: -0.307D-02 0.142D+00 0.861D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=5.40D-07 DE=-1.17D-11 OVMax= 1.47D-06 Cycle 6 Pass 1 IDiag 1: E=-0.969297770251697 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.70D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.969297770252852 IErMin= 3 ErrMin= 2.07D-07 ErrMax= 3.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 8.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-02 0.120D+00 0.744D+00 0.138D+00 Coeff: -0.262D-02 0.120D+00 0.744D+00 0.138D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=3.38D-07 DE= 1.16D-12 OVMax= 2.09D-06 Cycle 7 Pass 1 IDiag 1: E=-0.969297770252345 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin=-0.969297770252852 IErMin= 3 ErrMin= 2.07D-07 ErrMax= 2.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 8.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-03-0.942D-02-0.904D-02 0.449D+00 0.569D+00 Coeff: 0.155D-03-0.942D-02-0.904D-02 0.449D+00 0.569D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.22D-09 MaxDP=1.61D-07 DE=-6.48D-13 OVMax= 9.33D-07 SCF Done: E(UB-LYP) = -0.969297770252 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.1907 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.140542057888D-01 PE=-2.293076422211D+00 EE= 2.937337487861D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:05:10 2021, MaxMem= 33554432 cpu: 1.0 (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 0.12406280D+02 **** Warning!!: The smallest alpha delta epsilon is 0.48332951D-01 **** Warning!!: The largest beta MO coefficient is 0.12406280D+02 **** Warning!!: The smallest beta delta epsilon is 0.48332951D-01 Leave Link 801 at Wed Jan 20 14:05:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 4.418192059632931 Root 2 : 10.604004063496990 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.003479002897507 Excitation Energies [eV] at current iteration: Root 1 : 4.418092282738790 Change is -0.000099776894141 Root 2 : 10.603039690551140 Change is -0.000964372945855 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.005735578453010 Excitation Energies [eV] at current iteration: Root 1 : 4.418092282738790 Change is 0.000000000000000 Root 2 : 10.601886969679360 Change is -0.001152720871783 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.007511913295305 Excitation Energies [eV] at current iteration: Root 1 : 4.418092282738790 Change is 0.000000000000000 Root 2 : 10.600742626625460 Change is -0.001144343053895 Iteration 5 Dimension 7 NMult 6 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.006691714257699 Excitation Energies [eV] at current iteration: Root 1 : 4.418092282738697 Change is -0.000000000000093 Root 2 : 10.600004896374600 Change is -0.000737730250857 Iteration 6 Dimension 8 NMult 7 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002218360629588 Excitation Energies [eV] at current iteration: Root 1 : 4.418092282736967 Change is -0.000000000001730 Root 2 : 10.599812451438450 Change is -0.000192444936156 Iteration 7 Dimension 9 NMult 8 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.418092282458476 Change is -0.000000000278491 Root 2 : 10.599787441137800 Change is -0.000025010300646 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.412 Y2= 0.412 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.9085 3.6425 0.3943 2 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 -0.3068 0.0941 0.3865 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.4205 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.5856 0.5856 0.3904 2 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: 1.000-?Sym 4.4181 eV 280.63 nm f=0.3943 =0.000 1A -> 2A 0.83349 1A -> 4A -0.10405 1B -> 2B 0.83349 1B -> 4B -0.10405 1A <- 2A -0.45109 1B <- 2B -0.45109 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.806935859329 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.5998 eV 116.97 nm f=0.0000 =2.000 1A -> 3A 0.70490 1B -> 3B -0.70490 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:05:13 2021, MaxMem= 33554432 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 40 4.724315 Leave Link 108 at Wed Jan 20 14:05:13 2021, 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 Wed Jan 20 14:05:13 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:05:13 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:05:13 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:05:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:05:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.969060467112377 Leave Link 401 at Wed Jan 20 14:05:14 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.966556203697701 DIIS: error= 4.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.966556203697701 IErMin= 1 ErrMin= 4.98D-04 ErrMax= 4.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-06 BMatP= 6.68D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.612 Goal= None Shift= 0.000 Gap= 1.612 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=8.23D-04 OVMax= 1.80D-03 Cycle 2 Pass 0 IDiag 1: E=-0.966559014891642 Delta-E= -0.000002811194 Rises=F Damp=F DIIS: error= 9.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.966559014891642 IErMin= 2 ErrMin= 9.25D-05 ErrMax= 9.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 6.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D+00 0.880D+00 Coeff: 0.120D+00 0.880D+00 Gap= 0.045 Goal= None Shift= 0.000 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.32D-06 MaxDP=1.72D-04 DE=-2.81D-06 OVMax= 3.45D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.966567231115764 Delta-E= -0.000008216224 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.966567231115764 IErMin= 1 ErrMin= 3.35D-05 ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.32D-06 MaxDP=1.72D-04 DE=-8.22D-06 OVMax= 3.53D-05 Cycle 4 Pass 1 IDiag 1: E=-0.966567234884321 Delta-E= -0.000000003769 Rises=F Damp=F DIIS: error= 8.12D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.966567234884321 IErMin= 2 ErrMin= 8.12D-07 ErrMax= 8.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01 0.101D+01 Coeff: -0.100D-01 0.101D+01 Gap= 0.045 Goal= None Shift= 0.000 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.85D-08 MaxDP=2.79D-06 DE=-3.77D-09 OVMax= 4.95D-06 Cycle 5 Pass 1 IDiag 1: E=-0.966567234893923 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.76D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.966567234893923 IErMin= 3 ErrMin= 5.76D-07 ErrMax= 5.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-12 BMatP= 2.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-02 0.255D+00 0.748D+00 Coeff: -0.342D-02 0.255D+00 0.748D+00 Gap= 0.045 Goal= None Shift= 0.000 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=3.28D-06 DE=-9.60D-12 OVMax= 1.88D-05 Cycle 6 Pass 1 IDiag 1: E=-0.966567234692153 Delta-E= 0.000000000202 Rises=F Damp=F DIIS: error= 4.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.966567234893923 IErMin= 3 ErrMin= 5.76D-07 ErrMax= 4.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-10 BMatP= 4.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-02 0.150D+00 0.774D+00 0.785D-01 Coeff: -0.240D-02 0.150D+00 0.774D+00 0.785D-01 Gap= 0.045 Goal= None Shift= 0.000 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.96D-08 MaxDP=2.36D-06 DE= 2.02D-10 OVMax= 1.44D-05 Cycle 7 Pass 1 IDiag 1: E=-0.966567234912229 Delta-E= -0.000000000220 Rises=F Damp=F DIIS: error= 6.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.966567234912229 IErMin= 3 ErrMin= 5.76D-07 ErrMax= 6.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-12 BMatP= 4.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-02 0.188D+00 0.107D+01 0.121D+00-0.374D+00 Coeff: -0.313D-02 0.188D+00 0.107D+01 0.121D+00-0.374D+00 Gap= 0.045 Goal= None Shift= 0.000 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=1.31D-06 DE=-2.20D-10 OVMax= 7.88D-06 Cycle 8 Pass 1 IDiag 1: E=-0.966567234895757 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 7.50D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin=-0.966567234912229 IErMin= 6 ErrMin= 7.50D-08 ErrMax= 7.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 4.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.832D-04-0.696D-02 0.466D-02 0.645D-02-0.173D+00 0.117D+01 Coeff: 0.832D-04-0.696D-02 0.466D-02 0.645D-02-0.173D+00 0.117D+01 Gap= 0.045 Goal= None Shift= 0.000 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.79D-09 MaxDP=2.22D-07 DE= 1.65D-11 OVMax= 1.27D-06 SCF Done: E(UB-LYP) = -0.966567234896 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.1836 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.166238135849D-01 PE=-2.283919960693D+00 EE= 2.890580287762D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:05:15 2021, MaxMem= 33554432 cpu: 1.2 (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 0.12418117D+02 **** Warning!!: The smallest alpha delta epsilon is 0.45169396D-01 **** Warning!!: The largest beta MO coefficient is 0.12418117D+02 **** Warning!!: The smallest beta delta epsilon is 0.45169396D-01 Leave Link 801 at Wed Jan 20 14:05:15 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 4.284922495278258 Root 2 : 10.551734647766800 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001106962010462 Excitation Energies [eV] at current iteration: Root 1 : 4.284781521646794 Change is -0.000140973631465 Root 2 : 10.551490780378320 Change is -0.000243867388482 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002657173351526 Excitation Energies [eV] at current iteration: Root 1 : 4.284781521646813 Change is 0.000000000000019 Root 2 : 10.551159326867700 Change is -0.000331453510616 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.005385723424868 Excitation Energies [eV] at current iteration: Root 1 : 4.284781521646813 Change is 0.000000000000000 Root 2 : 10.550680107191150 Change is -0.000479219676558 Iteration 5 Dimension 7 NMult 6 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.004150530946862 Excitation Energies [eV] at current iteration: Root 1 : 4.284781521646813 Change is 0.000000000000000 Root 2 : 10.550420441944150 Change is -0.000259665247002 Iteration 6 Dimension 8 NMult 7 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001199692117792 Excitation Energies [eV] at current iteration: Root 1 : 4.284781521646794 Change is -0.000000000000019 Root 2 : 10.550360544519570 Change is -0.000059897424573 Iteration 7 Dimension 9 NMult 8 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.284781521646794 Change is 0.000000000000000 Root 2 : 10.550351756392090 Change is -0.000008788127479 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.441 Y2= 0.441 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.9076 3.6391 0.3820 2 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 -0.2971 0.0883 0.3738 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.4037 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.5668 0.5668 0.3779 2 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: 1.000-?Sym 4.2848 eV 289.36 nm f=0.3820 =0.000 1A -> 2A 0.84249 1A -> 4A -0.10109 1B -> 2B 0.84249 1B -> 4B -0.10109 1A <- 2A -0.46689 1B <- 2B -0.46689 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.809104404500 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.5504 eV 117.52 nm f=0.0000 =2.000 1A -> 3A 0.70448 1B -> 3B -0.70448 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:05:18 2021, MaxMem= 33554432 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 41 4.818802 Leave Link 108 at Wed Jan 20 14:05:18 2021, 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 Wed Jan 20 14:05:18 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:05:18 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:05:18 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:05:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:05:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.966485804916618 Leave Link 401 at Wed Jan 20 14:05:18 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.963981839146116 DIIS: error= 4.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.963981839146116 IErMin= 1 ErrMin= 4.63D-04 ErrMax= 4.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-06 BMatP= 5.77D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.584 Goal= None Shift= 0.000 Gap= 1.584 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=7.96D-04 OVMax= 1.69D-03 Cycle 2 Pass 0 IDiag 1: E=-0.963984315770155 Delta-E= -0.000002476624 Rises=F Damp=F DIIS: error= 8.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.963984315770155 IErMin= 2 ErrMin= 8.77D-05 ErrMax= 8.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 5.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D+00 0.878D+00 Coeff: 0.122D+00 0.878D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=7.81D-06 MaxDP=1.63D-04 DE=-2.48D-06 OVMax= 3.24D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.963993232633405 Delta-E= -0.000008916863 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.963993232633405 IErMin= 1 ErrMin= 2.88D-05 ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 2.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=7.81D-06 MaxDP=1.63D-04 DE=-8.92D-06 OVMax= 4.28D-05 Cycle 4 Pass 1 IDiag 1: E=-0.963993237211314 Delta-E= -0.000000004578 Rises=F Damp=F DIIS: error= 9.46D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.963993237211314 IErMin= 2 ErrMin= 9.46D-07 ErrMax= 9.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 2.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-02 0.100D+01 Coeff: -0.327D-02 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=2.64D-06 DE=-4.58D-09 OVMax= 4.32D-06 Cycle 5 Pass 1 IDiag 1: E=-0.963993237226648 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.963993237226648 IErMin= 3 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-13 BMatP= 2.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02 0.132D+00 0.870D+00 Coeff: -0.192D-02 0.132D+00 0.870D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=6.78D-07 DE=-1.53D-11 OVMax= 2.47D-06 Cycle 6 Pass 1 IDiag 1: E=-0.963993237222934 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 6.21D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.963993237226648 IErMin= 3 ErrMin= 2.16D-07 ErrMax= 6.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-12 BMatP= 9.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.119D+00 0.795D+00 0.876D-01 Coeff: -0.174D-02 0.119D+00 0.795D+00 0.876D-01 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=4.10D-07 DE= 3.71D-12 OVMax= 2.55D-06 Cycle 7 Pass 1 IDiag 1: E=-0.963993237226906 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.963993237226906 IErMin= 3 ErrMin= 2.16D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-13 BMatP= 9.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03 0.122D-01 0.115D+00 0.217D+00 0.655D+00 Coeff: -0.197D-03 0.122D-01 0.115D+00 0.217D+00 0.655D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=3.25D-07 DE=-3.97D-12 OVMax= 1.90D-06 Cycle 8 Pass 1 IDiag 1: E=-0.963993237228123 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.963993237228123 IErMin= 6 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-13 BMatP= 6.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-04-0.105D-02 0.464D-01 0.331D+00 0.105D+01-0.422D+00 Coeff: -0.148D-04-0.105D-02 0.464D-01 0.331D+00 0.105D+01-0.422D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=3.22D-07 DE=-1.22D-12 OVMax= 1.95D-06 Cycle 9 Pass 1 IDiag 1: E=-0.963993237227257 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.75D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin=-0.963993237228123 IErMin= 7 ErrMin= 1.75D-09 ErrMax= 1.75D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-17 BMatP= 2.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-04-0.109D-02-0.204D-02 0.275D-01 0.886D-01-0.499D-01 Coeff-Com: 0.937D+00 Coeff: 0.104D-04-0.109D-02-0.204D-02 0.275D-01 0.886D-01-0.499D-01 Coeff: 0.937D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.45D-10 MaxDP=5.99D-09 DE= 8.66D-13 OVMax= 3.05D-08 SCF Done: E(UB-LYP) = -0.963993237227 A.U. after 9 cycles NFock= 9 Conv=0.25D-09 -V/T= 2.1767 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.192535249707D-01 PE=-2.275310986528D+00 EE= 2.845437503733D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:05:20 2021, MaxMem= 33554432 cpu: 1.3 (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 0.12422540D+02 **** Warning!!: The smallest alpha delta epsilon is 0.42213714D-01 **** Warning!!: The largest beta MO coefficient is 0.12422540D+02 **** Warning!!: The smallest beta delta epsilon is 0.42213714D-01 Leave Link 801 at Wed Jan 20 14:05:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 4.155364834197383 Root 2 : 10.499876027634110 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001175430591698 Excitation Energies [eV] at current iteration: Root 1 : 4.155279395947524 Change is -0.000085438249859 Root 2 : 10.499625972032640 Change is -0.000250055601471 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.003068747487324 Excitation Energies [eV] at current iteration: Root 1 : 4.155279395947524 Change is 0.000000000000000 Root 2 : 10.499242724183670 Change is -0.000383247848967 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.005480199311505 Excitation Energies [eV] at current iteration: Root 1 : 4.155279395947524 Change is 0.000000000000000 Root 2 : 10.498742160270380 Change is -0.000500563913287 Iteration 5 Dimension 7 NMult 6 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.004151788737294 Excitation Energies [eV] at current iteration: Root 1 : 4.155279395947524 Change is 0.000000000000000 Root 2 : 10.498479461210340 Change is -0.000262699060042 Iteration 6 Dimension 8 NMult 7 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001090038469003 Excitation Energies [eV] at current iteration: Root 1 : 4.155279395947543 Change is 0.000000000000020 Root 2 : 10.498425025468810 Change is -0.000054435741535 Iteration 7 Dimension 9 NMult 8 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.155279395947524 Change is -0.000000000000020 Root 2 : 10.498414723642710 Change is -0.000010301826102 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.471 Y2= 0.471 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.9058 3.6320 0.3697 2 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 -0.2876 0.0827 0.3610 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.3858 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.5481 0.5481 0.3654 2 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: 1.000-?Sym 4.1553 eV 298.38 nm f=0.3697 =0.000 1A -> 2A 0.85177 1B -> 2B 0.85177 1A <- 2A -0.48283 1B <- 2B -0.48283 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.811289522589 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.4984 eV 118.10 nm f=0.0000 =2.000 1A -> 3A 0.70411 1B -> 3B -0.70411 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:05:23 2021, MaxMem= 33554432 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 42 4.913288 Leave Link 108 at Wed Jan 20 14:05:23 2021, 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 Wed Jan 20 14:05:23 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:05:23 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:05:23 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:05:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:05:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.964058148981165 Leave Link 401 at Wed Jan 20 14:05:23 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.961558135168263 DIIS: error= 4.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.961558135168263 IErMin= 1 ErrMin= 4.30D-04 ErrMax= 4.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-06 BMatP= 4.99D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.558 Goal= None Shift= 0.000 Gap= 1.558 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=7.68D-04 OVMax= 1.60D-03 Cycle 2 Pass 0 IDiag 1: E=-0.961560310648268 Delta-E= -0.000002175480 Rises=F Damp=F DIIS: error= 8.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.961560310648268 IErMin= 2 ErrMin= 8.29D-05 ErrMax= 8.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 4.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D+00 0.876D+00 Coeff: 0.124D+00 0.876D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=1.54D-04 DE=-2.18D-06 OVMax= 3.04D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.961567833421252 Delta-E= -0.000007522773 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.961567833421252 IErMin= 1 ErrMin= 3.24D-05 ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-08 BMatP= 2.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=1.54D-04 DE=-7.52D-06 OVMax= 5.44D-05 Cycle 4 Pass 1 IDiag 1: E=-0.961567840292801 Delta-E= -0.000000006872 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.961567840292801 IErMin= 2 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-11 BMatP= 2.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-02 0.101D+01 Coeff: -0.526D-02 0.101D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=3.33D-06 DE=-6.87D-09 OVMax= 5.60D-06 Cycle 5 Pass 1 IDiag 1: E=-0.961567840321451 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.961567840321451 IErMin= 3 ErrMin= 2.76D-07 ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 6.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-02 0.105D+00 0.898D+00 Coeff: -0.291D-02 0.105D+00 0.898D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=4.19D-07 DE=-2.86D-11 OVMax= 9.82D-07 Cycle 6 Pass 1 IDiag 1: E=-0.961567840322450 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.961567840322450 IErMin= 4 ErrMin= 2.09D-08 ErrMax= 2.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-15 BMatP= 1.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-04-0.335D-02 0.485D-01 0.955D+00 Coeff: -0.172D-04-0.335D-02 0.485D-01 0.955D+00 Gap= 0.039 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 106 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV. Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.74D-09 MaxDP=3.84D-08 DE=-1.00D-12 OVMax= 7.37D-08 SCF Done: E(UB-LYP) = -0.961567840322 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.1699 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.219265163179D-01 PE=-2.267209657740D+00 EE= 2.801856054885D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:05:25 2021, MaxMem= 33554432 cpu: 0.9 (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 0.12420187D+02 **** Warning!!: The smallest alpha delta epsilon is 0.39452170D-01 **** Warning!!: The largest beta MO coefficient is 0.12420186D+02 **** Warning!!: The smallest beta delta epsilon is 0.39452170D-01 Leave Link 801 at Wed Jan 20 14:05:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 4.029600890855795 Root 2 : 10.445692940977120 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001205453946233 Excitation Energies [eV] at current iteration: Root 1 : 4.029470374357475 Change is -0.000130516498320 Root 2 : 10.445454153608790 Change is -0.000238787368328 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.003565861169526 Excitation Energies [eV] at current iteration: Root 1 : 4.029470374357475 Change is 0.000000000000000 Root 2 : 10.445028298811380 Change is -0.000425854797412 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.005557287382828 Excitation Energies [eV] at current iteration: Root 1 : 4.029470374357475 Change is 0.000000000000000 Root 2 : 10.444531318636060 Change is -0.000496980175317 Iteration 5 Dimension 7 NMult 6 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.004014863208997 Excitation Energies [eV] at current iteration: Root 1 : 4.029470374357454 Change is -0.000000000000020 Root 2 : 10.444273944318090 Change is -0.000257374317967 Iteration 6 Dimension 8 NMult 7 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.029470374357454 Change is 0.000000000000000 Root 2 : 10.444231694899910 Change is -0.000042249418180 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.503 Y2= 0.503 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.9036 3.6237 0.3577 2 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 -0.2782 0.0774 0.3485 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.3671 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.5297 0.5297 0.3531 2 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: 1.000-?Sym 4.0295 eV 307.69 nm f=0.3577 =0.000 1A -> 2A 0.86128 1B -> 2B 0.86128 1A <- 2A -0.49889 1B <- 2B -0.49889 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.813487522356 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.4442 eV 118.71 nm f=0.0000 =2.000 1A -> 3A 0.70386 1B -> 3B -0.70386 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:05:27 2021, MaxMem= 33554432 cpu: 1.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 43 5.007774 Leave Link 108 at Wed Jan 20 14:05:27 2021, 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 Wed Jan 20 14:05:27 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:05:27 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:05:27 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:05:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:05:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.961770461720283 Leave Link 401 at Wed Jan 20 14:05:28 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.959277441298585 DIIS: error= 4.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.959277441298585 IErMin= 1 ErrMin= 4.00D-04 ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-06 BMatP= 4.33D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.533 Goal= None Shift= 0.000 Gap= 1.533 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=7.39D-04 OVMax= 1.50D-03 Cycle 2 Pass 0 IDiag 1: E=-0.959279346222937 Delta-E= -0.000001904924 Rises=F Damp=F DIIS: error= 7.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.959279346222937 IErMin= 2 ErrMin= 7.83D-05 ErrMax= 7.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 4.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D+00 0.875D+00 Coeff: 0.125D+00 0.875D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=6.84D-06 MaxDP=1.46D-04 DE=-1.90D-06 OVMax= 2.86D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.959283450687162 Delta-E= -0.000004104464 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.959283450687162 IErMin= 1 ErrMin= 3.70D-05 ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-08 BMatP= 4.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=6.84D-06 MaxDP=1.46D-04 DE=-4.10D-06 OVMax= 6.91D-05 Cycle 4 Pass 1 IDiag 1: E=-0.959283461190866 Delta-E= -0.000000010504 Rises=F Damp=F DIIS: error= 4.84D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.959283461190866 IErMin= 2 ErrMin= 4.84D-06 ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 4.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-02 0.100D+01 Coeff: -0.411D-02 0.100D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=4.58D-05 DE=-1.05D-08 OVMax= 2.62D-04 Cycle 5 Pass 1 IDiag 1: E=-0.959283384782630 Delta-E= 0.000000076408 Rises=F Damp=F DIIS: error= 7.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.959283461190866 IErMin= 2 ErrMin= 4.84D-06 ErrMax= 7.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 5.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.955D+00 0.590D-01 Coeff: -0.142D-01 0.955D+00 0.590D-01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=3.94D-05 DE= 7.64D-08 OVMax= 2.49D-04 Cycle 6 Pass 1 IDiag 1: E=-0.959283461506373 Delta-E= -0.000000076724 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.959283461506373 IErMin= 4 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-11 BMatP= 5.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02 0.115D+00 0.222D-01 0.866D+00 Coeff: -0.386D-02 0.115D+00 0.222D-01 0.866D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=3.73D-06 DE=-7.67D-08 OVMax= 2.04D-05 Cycle 7 Pass 1 IDiag 1: E=-0.959283461637069 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.959283461637069 IErMin= 5 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 3.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-02 0.135D+00 0.278D-01 0.112D+01-0.279D+00 Coeff: -0.481D-02 0.135D+00 0.278D-01 0.112D+01-0.279D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=3.09D-06 DE=-1.31D-10 OVMax= 1.89D-05 Cycle 8 Pass 1 IDiag 1: E=-0.959283461525714 Delta-E= 0.000000000111 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin=-0.959283461637069 IErMin= 6 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-13 BMatP= 3.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-04-0.277D-02 0.107D-02 0.718D-01-0.179D+00 0.111D+01 Coeff: -0.392D-04-0.277D-02 0.107D-02 0.718D-01-0.179D+00 0.111D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=5.65D-07 DE= 1.11D-10 OVMax= 3.17D-06 Cycle 9 Pass 1 IDiag 1: E=-0.959283461523378 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.62D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin=-0.959283461637069 IErMin= 7 ErrMin= 1.62D-09 ErrMax= 1.62D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-17 BMatP= 7.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04-0.894D-03-0.408D-04 0.829D-03-0.130D-01 0.880D-01 Coeff-Com: 0.925D+00 Coeff: 0.141D-04-0.894D-03-0.408D-04 0.829D-03-0.130D-01 0.880D-01 Coeff: 0.925D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.78D-10 MaxDP=3.15D-09 DE= 2.34D-12 OVMax= 7.80D-09 SCF Done: E(UB-LYP) = -0.959283461523 A.U. after 9 cycles NFock= 9 Conv=0.18D-09 -V/T= 2.1633 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.246277493783D-01 PE=-2.259579064063D+00 EE= 2.759783404854D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:05:30 2021, MaxMem= 33554432 cpu: 1.3 (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 0.12412250D+02 **** Warning!!: The smallest alpha delta epsilon is 0.36871902D-01 **** Warning!!: The largest beta MO coefficient is 0.12412250D+02 **** Warning!!: The smallest beta delta epsilon is 0.36871902D-01 Leave Link 801 at Wed Jan 20 14:05:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 3.907307546551906 Root 2 : 10.389557563824350 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001242938414880 Excitation Energies [eV] at current iteration: Root 1 : 3.907241080342398 Change is -0.000066466209509 Root 2 : 10.389329611799770 Change is -0.000227952024579 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.004281809272544 Excitation Energies [eV] at current iteration: Root 1 : 3.907241080342418 Change is 0.000000000000021 Root 2 : 10.388839000165960 Change is -0.000490611633809 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.005137960378348 Excitation Energies [eV] at current iteration: Root 1 : 3.907241080342398 Change is -0.000000000000021 Root 2 : 10.388395822285850 Change is -0.000443177880115 Iteration 5 Dimension 7 NMult 6 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.004077256278948 Excitation Energies [eV] at current iteration: Root 1 : 3.907241080342398 Change is 0.000000000000000 Root 2 : 10.388127837197710 Change is -0.000267985088131 Iteration 6 Dimension 8 NMult 7 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.907241080342398 Change is 0.000000000000000 Root 2 : 10.388093197347190 Change is -0.000034639850519 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.535 Y2= 0.535 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.9006 3.6121 0.3458 2 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 -0.2691 0.0724 0.3361 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.3474 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.5114 0.5114 0.3409 2 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: 1.000-?Sym 3.9072 eV 317.32 nm f=0.3458 =0.000 1A -> 2A 0.87105 1B -> 2B 0.87105 1A <- 2A -0.51510 1B <- 2B -0.51510 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.815694987656 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.3881 eV 119.35 nm f=0.0000 =2.000 1A -> 3A 0.70370 1B -> 3B -0.70370 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:05:32 2021, MaxMem= 33554432 cpu: 1.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 44 5.102261 Leave Link 108 at Wed Jan 20 14:05:32 2021, 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 Wed Jan 20 14:05:32 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:05:33 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:05:33 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:05:33 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:05:33 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.959615547970965 Leave Link 401 at Wed Jan 20 14:05:33 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.957131806266936 DIIS: error= 3.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.957131806266936 IErMin= 1 ErrMin= 3.74D-04 ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-06 BMatP= 3.76D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.510 Goal= None Shift= 0.000 Gap= 1.510 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=7.08D-04 OVMax= 1.41D-03 Cycle 2 Pass 0 IDiag 1: E=-0.957133469664709 Delta-E= -0.000001663398 Rises=F Damp=F DIIS: error= 7.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.957133469664709 IErMin= 2 ErrMin= 7.38D-05 ErrMax= 7.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 3.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D+00 0.874D+00 Coeff: 0.126D+00 0.874D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=1.38D-04 DE=-1.66D-06 OVMax= 2.69D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.957132837694102 Delta-E= 0.000000631971 Rises=F Damp=F DIIS: error= 4.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.957132837694102 IErMin= 1 ErrMin= 4.35D-05 ErrMax= 4.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 6.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=1.38D-04 DE= 6.32D-07 OVMax= 7.71D-05 Cycle 4 Pass 1 IDiag 1: E=-0.957132852868641 Delta-E= -0.000000015175 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.957132852868641 IErMin= 2 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 6.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.102D+01 Coeff: -0.197D-01 0.102D+01 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=5.26D-06 DE=-1.52D-08 OVMax= 8.49D-06 Cycle 5 Pass 1 IDiag 1: E=-0.957132852936706 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 4.73D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.957132852936706 IErMin= 3 ErrMin= 4.73D-07 ErrMax= 4.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-12 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-02 0.123D+00 0.881D+00 Coeff: -0.430D-02 0.123D+00 0.881D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=1.46D-06 DE=-6.81D-11 OVMax= 4.83D-06 Cycle 6 Pass 1 IDiag 1: E=-0.957132852916230 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.957132852936706 IErMin= 3 ErrMin= 4.73D-07 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 4.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-02 0.112D+00 0.813D+00 0.792D-01 Coeff: -0.393D-02 0.112D+00 0.813D+00 0.792D-01 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.92D-08 MaxDP=9.99D-07 DE= 2.05D-11 OVMax= 6.31D-06 Cycle 7 Pass 1 IDiag 1: E=-0.957132852934262 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 6.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin=-0.957132852936706 IErMin= 3 ErrMin= 4.73D-07 ErrMax= 6.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-12 BMatP= 4.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.806D-05-0.196D-02 0.460D-01 0.313D+00 0.643D+00 Coeff: -0.806D-05-0.196D-02 0.460D-01 0.313D+00 0.643D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=3.69D-07 DE=-1.80D-11 OVMax= 2.07D-06 Cycle 8 Pass 1 IDiag 1: E=-0.957132852939760 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.27D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.957132852939760 IErMin= 6 ErrMin= 1.27D-09 ErrMax= 1.27D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-17 BMatP= 4.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04-0.613D-03 0.557D-03 0.235D-01 0.488D-01 0.928D+00 Coeff: 0.118D-04-0.613D-03 0.557D-03 0.235D-01 0.488D-01 0.928D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=3.71D-10 MaxDP=9.03D-09 DE=-5.50D-12 OVMax= 4.54D-08 SCF Done: E(UB-LYP) = -0.957132852940 A.U. after 8 cycles NFock= 8 Conv=0.37D-09 -V/T= 2.1569 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.273437792345D-01 PE=-2.252384835577D+00 EE= 2.719166446659D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:05:36 2021, MaxMem= 33554432 cpu: 1.2 (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 0.12400179D+02 **** Warning!!: The smallest alpha delta epsilon is 0.34460876D-01 **** Warning!!: The largest beta MO coefficient is 0.12400179D+02 **** Warning!!: The smallest beta delta epsilon is 0.34460876D-01 Leave Link 801 at Wed Jan 20 14:05:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 3.788606064042666 Root 2 : 10.331780572170620 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001168051406452 Excitation Energies [eV] at current iteration: Root 1 : 3.788487011497129 Change is -0.000119052545537 Root 2 : 10.331576172863330 Change is -0.000204399307290 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.004708831298497 Excitation Energies [eV] at current iteration: Root 1 : 3.788487011497151 Change is 0.000000000000022 Root 2 : 10.331062093911510 Change is -0.000514078951822 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.004752937587461 Excitation Energies [eV] at current iteration: Root 1 : 3.788487011497107 Change is -0.000000000000044 Root 2 : 10.330666536351390 Change is -0.000395557560121 Iteration 5 Dimension 7 NMult 6 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.003489423671318 Excitation Energies [eV] at current iteration: Root 1 : 3.788487011497107 Change is 0.000000000000000 Root 2 : 10.330442981577070 Change is -0.000223554774322 Iteration 6 Dimension 8 NMult 7 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.788487011497107 Change is 0.000000000000000 Root 2 : 10.330409977101710 Change is -0.000033004475355 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.570 Y2= 0.570 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8972 3.5995 0.3341 2 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 -0.2601 0.0677 0.3240 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.3271 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.4935 0.4935 0.3290 2 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: 1.000-?Sym 3.7885 eV 327.27 nm f=0.3341 =0.000 1A -> 2A 0.88107 1B -> 2B 0.88107 1A <- 2A -0.53144 1B <- 2B -0.53144 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.817908510991 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.3304 eV 120.02 nm f=0.0000 =2.000 1A -> 3A 0.70370 1B -> 3B -0.70370 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:05:38 2021, MaxMem= 33554432 cpu: 1.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 45 5.196747 Leave Link 108 at Wed Jan 20 14:05:38 2021, 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 Wed Jan 20 14:05:38 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:05:39 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:05:39 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:05:39 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:05:39 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.957586066168726 Leave Link 401 at Wed Jan 20 14:05:40 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.955113123538707 DIIS: error= 3.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.955113123538707 IErMin= 1 ErrMin= 3.52D-04 ErrMax= 3.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-06 BMatP= 3.27D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.489 Goal= None Shift= 0.000 Gap= 1.489 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=6.75D-04 OVMax= 1.32D-03 Cycle 2 Pass 0 IDiag 1: E=-0.955114574855294 Delta-E= -0.000001451317 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.955114574855294 IErMin= 2 ErrMin= 6.97D-05 ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-08 BMatP= 3.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D+00 0.873D+00 Coeff: 0.127D+00 0.873D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.96D-06 MaxDP=1.30D-04 DE=-1.45D-06 OVMax= 2.53D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.955109065887708 Delta-E= 0.000005508968 Rises=F Damp=F DIIS: error= 5.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.955109065887708 IErMin= 1 ErrMin= 5.14D-05 ErrMax= 5.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-08 BMatP= 8.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.96D-06 MaxDP=1.30D-04 DE= 5.51D-06 OVMax= 8.27D-05 Cycle 4 Pass 1 IDiag 1: E=-0.955109085200680 Delta-E= -0.000000019313 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.955109085200680 IErMin= 2 ErrMin= 2.43D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 8.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-01 0.102D+01 Coeff: -0.216D-01 0.102D+01 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=9.10D-06 DE=-1.93D-08 OVMax= 2.25D-05 Cycle 5 Pass 1 IDiag 1: E=-0.955109085435362 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.955109085435362 IErMin= 3 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-02 0.271D+00 0.735D+00 Coeff: -0.677D-02 0.271D+00 0.735D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.50D-07 MaxDP=1.20D-05 DE=-2.35D-10 OVMax= 7.10D-05 Cycle 6 Pass 1 IDiag 1: E=-0.955109087522490 Delta-E= -0.000000002087 Rises=F Damp=F DIIS: error= 6.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.955109087522490 IErMin= 3 ErrMin= 1.61D-06 ErrMax= 6.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-10 BMatP= 5.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-02 0.172D+00 0.115D+01-0.317D+00 Coeff: -0.533D-02 0.172D+00 0.115D+01-0.317D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=7.43D-07 MaxDP=1.59D-05 DE=-2.09D-09 OVMax= 9.83D-05 Cycle 7 Pass 1 IDiag 1: E=-0.955109085261684 Delta-E= 0.000000002261 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin=-0.955109087522490 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 5.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-02 0.150D+00 0.102D+01-0.282D+00 0.121D+00 Coeff: -0.465D-02 0.150D+00 0.102D+01-0.282D+00 0.121D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.25D-08 MaxDP=1.33D-06 DE= 2.26D-09 OVMax= 8.43D-06 Cycle 8 Pass 1 IDiag 1: E=-0.955109085246685 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin=-0.955109087522490 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-11 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04-0.246D-02 0.568D-01-0.249D-01 0.573D+00 0.398D+00 Coeff: 0.141D-04-0.246D-02 0.568D-01-0.249D-01 0.573D+00 0.398D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=9.07D-07 DE= 1.50D-11 OVMax= 5.43D-06 Cycle 9 Pass 1 IDiag 1: E=-0.955109085275577 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.45D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 4 EnMin=-0.955109087522490 IErMin= 7 ErrMin= 1.45D-09 ErrMax= 1.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-17 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04-0.659D-03 0.128D-02-0.993D-03 0.399D-01 0.279D-01 Coeff-Com: 0.933D+00 Coeff: 0.129D-04-0.659D-03 0.128D-02-0.993D-03 0.399D-01 0.279D-01 Coeff: 0.933D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.33D-10 MaxDP=1.68D-09 DE=-2.89D-11 OVMax= 5.40D-09 SCF Done: E(UB-LYP) = -0.955109085276 A.U. after 9 cycles NFock= 9 Conv=0.13D-09 -V/T= 2.1506 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.300625522552D-01 PE=-2.245595011463D+00 EE= 2.679952980808D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:05:42 2021, MaxMem= 33554432 cpu: 1.3 (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 0.12385448D+02 **** Warning!!: The smallest alpha delta epsilon is 0.32207842D-01 **** Warning!!: The largest beta MO coefficient is 0.12385448D+02 **** Warning!!: The smallest beta delta epsilon is 0.32207842D-01 Leave Link 801 at Wed Jan 20 14:05:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 3.673158159496197 Root 2 : 10.272901488430990 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001079326601266 Excitation Energies [eV] at current iteration: Root 1 : 3.673109284676665 Change is -0.000048874819532 Root 2 : 10.272719636623910 Change is -0.000181851807084 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.005100027145426 Excitation Energies [eV] at current iteration: Root 1 : 3.673109284676642 Change is -0.000000000000023 Root 2 : 10.272186734954120 Change is -0.000532901669789 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.004094510602363 Excitation Energies [eV] at current iteration: Root 1 : 3.673109284676665 Change is 0.000000000000023 Root 2 : 10.271862732541600 Change is -0.000324002412513 Iteration 5 Dimension 7 NMult 6 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.003072314839175 Excitation Energies [eV] at current iteration: Root 1 : 3.673109284676665 Change is 0.000000000000000 Root 2 : 10.271673017286820 Change is -0.000189715254782 Iteration 6 Dimension 8 NMult 7 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.673109284676665 Change is 0.000000000000000 Root 2 : 10.271641984773990 Change is -0.000031032512832 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.605 Y2= 0.605 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8932 3.5841 0.3225 2 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 -0.2513 0.0632 0.3119 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.3060 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.4758 0.4758 0.3172 2 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: 1.000-?Sym 3.6731 eV 337.55 nm f=0.3225 =0.000 1A -> 2A 0.89135 1B -> 2B 0.89135 1A <- 2A -0.54793 1B <- 2B -0.54793 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.820124796953 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.2716 eV 120.71 nm f=0.0000 =2.000 1A -> 3A 0.70384 1B -> 3B -0.70384 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:05:44 2021, MaxMem= 33554432 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 46 5.291233 Leave Link 108 at Wed Jan 20 14:05:45 2021, 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 Wed Jan 20 14:05:45 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:05:45 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:05:45 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:05:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:05:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.955675013942695 Leave Link 401 at Wed Jan 20 14:05:46 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.953213380646868 DIIS: error= 3.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.953213380646868 IErMin= 1 ErrMin= 3.34D-04 ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 2.85D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.470 Goal= None Shift= 0.000 Gap= 1.470 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=6.41D-04 OVMax= 1.23D-03 Cycle 2 Pass 0 IDiag 1: E=-0.953214650688345 Delta-E= -0.000001270041 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.953214650688345 IErMin= 2 ErrMin= 6.59D-05 ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-08 BMatP= 2.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D+00 0.872D+00 Coeff: 0.128D+00 0.872D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=1.23D-04 DE=-1.27D-06 OVMax= 2.39D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.953205494212040 Delta-E= 0.000009156476 Rises=F Damp=F DIIS: error= 5.81D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.953205494212040 IErMin= 1 ErrMin= 5.81D-05 ErrMax= 5.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=1.23D-04 DE= 9.16D-06 OVMax= 8.44D-05 Cycle 4 Pass 1 IDiag 1: E=-0.953205517789043 Delta-E= -0.000000023577 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.953205517789043 IErMin= 2 ErrMin= 2.53D-06 ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-01 0.102D+01 Coeff: -0.232D-01 0.102D+01 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.40D-07 MaxDP=5.80D-06 DE=-2.36D-08 OVMax= 8.72D-06 Cycle 5 Pass 1 IDiag 1: E=-0.953205517864234 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.953205517864234 IErMin= 3 ErrMin= 5.26D-07 ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-12 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-02 0.137D+00 0.867D+00 Coeff: -0.377D-02 0.137D+00 0.867D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.79D-08 MaxDP=9.50D-07 DE=-7.52D-11 OVMax= 1.90D-06 Cycle 6 Pass 1 IDiag 1: E=-0.953205517867698 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.88D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.953205517867698 IErMin= 4 ErrMin= 9.88D-08 ErrMax= 9.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-13 BMatP= 5.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-03 0.161D-01 0.155D+00 0.829D+00 Coeff: -0.472D-03 0.161D-01 0.155D+00 0.829D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=8.93D-07 DE=-3.46D-12 OVMax= 5.42D-06 Cycle 7 Pass 1 IDiag 1: E=-0.953205517833545 Delta-E= 0.000000000034 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin=-0.953205517867698 IErMin= 4 ErrMin= 9.88D-08 ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-11 BMatP= 1.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-04-0.252D-02 0.424D-01 0.907D+00 0.533D-01 Coeff: 0.394D-04-0.252D-02 0.424D-01 0.907D+00 0.533D-01 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=8.08D-07 DE= 3.42D-11 OVMax= 5.12D-06 Cycle 8 Pass 1 IDiag 1: E=-0.953205517867828 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 2.25D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.953205517867828 IErMin= 6 ErrMin= 2.25D-09 ErrMax= 2.25D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-17 BMatP= 1.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.872D-05-0.469D-03 0.338D-02 0.920D-01 0.579D-02 0.899D+00 Coeff: 0.872D-05-0.469D-03 0.338D-02 0.920D-01 0.579D-02 0.899D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=7.00D-10 MaxDP=1.52D-08 DE=-3.43D-11 OVMax= 9.17D-08 SCF Done: E(UB-LYP) = -0.953205517868 A.U. after 8 cycles NFock= 8 Conv=0.70D-09 -V/T= 2.1446 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.327732517762D-01 PE=-2.239179755644D+00 EE= 2.642091257890D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:05:47 2021, MaxMem= 33554432 cpu: 1.2 (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 0.12369423D+02 **** Warning!!: The smallest alpha delta epsilon is 0.30102309D-01 **** Warning!!: The largest beta MO coefficient is 0.12369423D+02 **** Warning!!: The smallest beta delta epsilon is 0.30102309D-01 Leave Link 801 at Wed Jan 20 14:05:48 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 3.561045746515975 Root 2 : 10.213423140865140 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.561006892795181 Change is -0.000038853720794 Root 2 : 10.213267605906810 Change is -0.000155534958332 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.642 Y2= 0.642 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8887 3.5670 0.3112 2 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 -0.2427 0.0589 0.3002 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.2844 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.4585 0.4585 0.3056 2 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: 1.000-?Sym 3.5610 eV 348.17 nm f=0.3112 =0.000 1A -> 2A 0.90189 1B -> 2B 0.90189 1A <- 2A -0.56457 1B <- 2B -0.56457 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.822340916822 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.2133 eV 121.40 nm f=0.0000 =2.000 1A -> 3A 0.70515 1B -> 3B -0.70515 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:05:49 2021, MaxMem= 33554432 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 47 5.385719 Leave Link 108 at Wed Jan 20 14:05:49 2021, 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 Wed Jan 20 14:05:49 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:05:49 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:05:50 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:05:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:05:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.953876595793455 Leave Link 401 at Wed Jan 20 14:05:50 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.951425038958743 DIIS: error= 3.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.951425038958743 IErMin= 1 ErrMin= 3.19D-04 ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 2.49D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.453 Goal= None Shift= 0.000 Gap= 1.453 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=6.07D-04 OVMax= 1.16D-03 Cycle 2 Pass 0 IDiag 1: E=-0.951426158944863 Delta-E= -0.000001119986 Rises=F Damp=F DIIS: error= 6.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.951426158944863 IErMin= 2 ErrMin= 6.26D-05 ErrMax= 6.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-08 BMatP= 2.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D+00 0.869D+00 Coeff: 0.131D+00 0.869D+00 Gap= 0.028 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV. Gap= 0.028 Goal= None Shift= 0.000 RMSDP=5.23D-06 MaxDP=1.18D-04 DE=-1.12D-06 OVMax= 2.27D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.951415730416685 Delta-E= 0.000010428528 Rises=F Damp=F DIIS: error= 6.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.951415730416685 IErMin= 1 ErrMin= 6.45D-05 ErrMax= 6.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.028 Goal= None Shift= 0.000 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=5.23D-06 MaxDP=1.18D-04 DE= 1.04D-05 OVMax= 8.55D-05 Cycle 4 Pass 1 IDiag 1: E=-0.951415759936619 Delta-E= -0.000000029520 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.951415759936619 IErMin= 2 ErrMin= 2.34D-06 ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-01 0.102D+01 Coeff: -0.240D-01 0.102D+01 Gap= 0.028 Goal= None Shift= 0.000 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=1.66D-05 DE=-2.95D-08 OVMax= 7.25D-05 Cycle 5 Pass 1 IDiag 1: E=-0.951415761704567 Delta-E= -0.000000001768 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.951415761704567 IErMin= 2 ErrMin= 2.34D-06 ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-10 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-01 0.915D+00 0.107D+00 Coeff: -0.214D-01 0.915D+00 0.107D+00 Gap= 0.028 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV. Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=7.40D-06 DE=-1.77D-09 OVMax= 4.61D-05 Cycle 6 Pass 1 IDiag 1: E=-0.951415763713393 Delta-E= -0.000000002009 Rises=F Damp=F DIIS: error= 9.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.951415763713393 IErMin= 2 ErrMin= 2.34D-06 ErrMax= 9.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.771D+00 0.699D+00-0.452D+00 Coeff: -0.182D-01 0.771D+00 0.699D+00-0.452D+00 Gap= 0.028 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV. Gap= 0.028 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV. RMSDP=7.03D-07 MaxDP=1.93D-05 DE=-2.01D-09 OVMax= 1.22D-04 Cycle 7 Pass 1 IDiag 1: E=-0.951415752375077 Delta-E= 0.000000011338 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin=-0.951415763713393 IErMin= 2 ErrMin= 2.34D-06 ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-02 0.152D+00 0.256D+01-0.189D+01 0.179D+00 Coeff: -0.381D-02 0.152D+00 0.256D+01-0.189D+01 0.179D+00 Gap= 0.028 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV. Gap= 0.028 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV. RMSDP=9.06D-07 MaxDP=2.64D-05 DE= 1.13D-08 OVMax= 1.64D-04 Cycle 8 Pass 1 IDiag 1: E=-0.951415759940052 Delta-E= -0.000000007565 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin=-0.951415763713393 IErMin= 6 ErrMin= 4.05D-08 ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-14 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.832D-04-0.416D-02 0.159D+00-0.118D+00 0.118D-01 0.951D+00 Coeff: 0.832D-04-0.416D-02 0.159D+00-0.118D+00 0.118D-01 0.951D+00 Gap= 0.028 Goal= None Shift= 0.000 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=1.05D-07 DE=-7.56D-09 OVMax= 2.92D-07 SCF Done: E(UB-LYP) = -0.951415759940 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.1388 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.354661291311D-01 PE=-2.233111089207D+00 EE= 2.605529865959D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:05:52 2021, MaxMem= 33554432 cpu: 1.1 (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 0.12353278D+02 **** Warning!!: The smallest alpha delta epsilon is 0.28134512D-01 **** Warning!!: The largest beta MO coefficient is 0.12353278D+02 **** Warning!!: The smallest beta delta epsilon is 0.28134512D-01 Leave Link 801 at Wed Jan 20 14:05:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 3.452128594870350 Root 2 : 10.156672124170390 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.003729429372262 Excitation Energies [eV] at current iteration: Root 1 : 3.452095851998573 Change is -0.000032742871776 Root 2 : 10.155860354057240 Change is -0.000811770113145 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.010610314034937 Excitation Energies [eV] at current iteration: Root 1 : 3.452095851998550 Change is -0.000000000000023 Root 2 : 10.153996606564960 Change is -0.001863747492284 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.005052230182151 Excitation Energies [eV] at current iteration: Root 1 : 3.452095851998573 Change is 0.000000000000023 Root 2 : 10.153358471570750 Change is -0.000638134994204 Iteration 5 Dimension 7 NMult 6 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002716404138101 Excitation Energies [eV] at current iteration: Root 1 : 3.452095851998550 Change is -0.000000000000023 Root 2 : 10.153081064369720 Change is -0.000277407201040 Iteration 6 Dimension 8 NMult 7 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001293425509114 Excitation Energies [eV] at current iteration: Root 1 : 3.452095851998550 Change is 0.000000000000000 Root 2 : 10.152981968524360 Change is -0.000099095845359 Iteration 7 Dimension 9 NMult 8 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.452095851998550 Change is 0.000000000000000 Root 2 : 10.152963988397320 Change is -0.000017980127031 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.680 Y2= 0.680 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8837 3.5485 0.3001 2 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 -0.2344 0.0549 0.2887 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.2623 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.4415 0.4415 0.2944 2 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: 1.000-?Sym 3.4521 eV 359.16 nm f=0.3001 =0.000 1A -> 2A 0.91269 1B -> 2B 0.91269 1A <- 2A -0.58135 1B <- 2B -0.58135 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.824553566172 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.1530 eV 122.12 nm f=0.0000 =2.000 1A -> 3A 0.70443 1B -> 3B -0.70443 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:05:55 2021, MaxMem= 33554432 cpu: 1.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 48 5.480206 Leave Link 108 at Wed Jan 20 14:05:55 2021, 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 Wed Jan 20 14:05:55 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:05:55 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:05:56 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:05:56 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:05:56 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.952185911140314 Leave Link 401 at Wed Jan 20 14:05:56 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.949741545511920 DIIS: error= 3.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.949741545511920 IErMin= 1 ErrMin= 3.05D-04 ErrMax= 3.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 2.22D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.437 Goal= None Shift= 0.000 Gap= 1.437 Goal= None Shift= 0.000 RMSDP=2.66D-05 MaxDP=5.73D-04 OVMax= 1.09D-03 Cycle 2 Pass 0 IDiag 1: E=-0.949742545215107 Delta-E= -0.000000999703 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.949742545215107 IErMin= 2 ErrMin= 5.97D-05 ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 2.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D+00 0.868D+00 Coeff: 0.132D+00 0.868D+00 Gap= 0.026 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=1.12D-04 DE=-1.00D-06 OVMax= 2.16D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.949733598894822 Delta-E= 0.000008946320 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.949733598894822 IErMin= 1 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 3.50D-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= 0.026 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=1.12D-04 DE= 8.95D-06 OVMax= 8.56D-05 Cycle 4 Pass 1 IDiag 1: E=-0.949733638108286 Delta-E= -0.000000039213 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.949733638108286 IErMin= 2 ErrMin= 2.20D-06 ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 3.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-01 0.102D+01 Coeff: -0.229D-01 0.102D+01 Gap= 0.026 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=3.46D-07 MaxDP=4.39D-06 DE=-3.92D-08 OVMax= 5.65D-06 Cycle 5 Pass 1 IDiag 1: E=-0.949733638146700 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 7.49D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.949733638146700 IErMin= 3 ErrMin= 7.49D-07 ErrMax= 7.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 2.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-02 0.167D+00 0.837D+00 Coeff: -0.374D-02 0.167D+00 0.837D+00 Gap= 0.026 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=3.72D-07 MaxDP=8.05D-06 DE=-3.84D-11 OVMax= 4.76D-05 Cycle 6 Pass 1 IDiag 1: E=-0.949733635431297 Delta-E= 0.000000002715 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.949733638146700 IErMin= 3 ErrMin= 7.49D-07 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.849D-01 0.873D+00 0.437D-01 Coeff: -0.191D-02 0.849D-01 0.873D+00 0.437D-01 Gap= 0.026 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=7.23D-06 DE= 2.72D-09 OVMax= 4.56D-05 Cycle 7 Pass 1 IDiag 1: E=-0.949733638154711 Delta-E= -0.000000002723 Rises=F Damp=F DIIS: error= 8.34D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.949733638154711 IErMin= 5 ErrMin= 8.34D-08 ErrMax= 8.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D-04-0.440D-02 0.871D-01 0.909D-02 0.908D+00 Coeff: 0.909D-04-0.440D-02 0.871D-01 0.909D-02 0.908D+00 Gap= 0.026 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=4.36D-09 MaxDP=1.56D-07 DE=-2.72D-09 OVMax= 6.25D-07 SCF Done: E(UB-LYP) = -0.949733638155 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.1332 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.381324089806D-01 PE=-2.227362764229D+00 EE= 2.570218175804D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:05:58 2021, MaxMem= 33554432 cpu: 1.0 (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 0.12357013D+02 **** Warning!!: The smallest alpha delta epsilon is 0.26295354D-01 **** Warning!!: The largest beta MO coefficient is 0.12357013D+02 **** Warning!!: The smallest beta delta epsilon is 0.26295354D-01 Leave Link 801 at Wed Jan 20 14:05:58 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 3.346313910217599 Root 2 : 10.094937406866910 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.346285452955717 Change is -0.000028457261882 Root 2 : 10.094828628013440 Change is -0.000108778853468 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.720 Y2= 0.720 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8784 3.5285 0.2893 2 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 -0.2262 0.0512 0.2775 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.2398 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.4250 0.4250 0.2833 2 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: 1.000-?Sym 3.3463 eV 370.51 nm f=0.2893 =0.000 1A -> 2A 0.92376 1B -> 2B 0.92375 1A <- 2A -0.59830 1B <- 2B -0.59830 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.826759905172 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.0948 eV 122.82 nm f=0.0000 =2.000 1A -> 3A 0.70558 1B -> 3B -0.70558 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:06:00 2021, MaxMem= 33554432 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 49 5.574692 Leave Link 108 at Wed Jan 20 14:06:00 2021, 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 Wed Jan 20 14:06:00 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:06:00 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:06:01 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:06:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:06:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.950597643730979 Leave Link 401 at Wed Jan 20 14:06:01 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.948157548867472 DIIS: error= 2.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.948157548867472 IErMin= 1 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 2.09D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.423 Goal= None Shift= 0.000 Gap= 1.423 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=5.39D-04 OVMax= 1.04D-03 Cycle 2 Pass 0 IDiag 1: E=-0.948158454254698 Delta-E= -0.000000905387 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.948158454254698 IErMin= 2 ErrMin= 5.72D-05 ErrMax= 5.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-08 BMatP= 2.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D+00 0.872D+00 Coeff: 0.128D+00 0.872D+00 Gap= 0.025 Goal= None Shift= 0.000 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=1.11D-04 DE=-9.05D-07 OVMax= 2.09D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.948153131695270 Delta-E= 0.000005322559 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.948153131695270 IErMin= 1 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-07 BMatP= 6.29D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.025 Goal= None Shift= 0.000 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=1.11D-04 DE= 5.32D-06 OVMax= 1.19D-04 Cycle 4 Pass 1 IDiag 1: E=-0.948153187388727 Delta-E= -0.000000055693 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.948153187388727 IErMin= 2 ErrMin= 6.11D-06 ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 6.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-01 0.102D+01 Coeff: -0.196D-01 0.102D+01 Gap= 0.025 Goal= None Shift= 0.000 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=8.02D-05 DE=-5.57D-08 OVMax= 4.91D-04 Cycle 5 Pass 1 IDiag 1: E=-0.948153269361177 Delta-E= -0.000000081972 Rises=F Damp=F DIIS: error= 3.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.948153269361177 IErMin= 2 ErrMin= 6.11D-06 ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-01 0.122D+01-0.192D+00 Coeff: -0.245D-01 0.122D+01-0.192D+00 Gap= 0.025 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV. Gap= 0.025 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=9.36D-05 DE=-8.20D-08 OVMax= 5.94D-04 Cycle 6 Pass 1 IDiag 1: E=-0.948153183211395 Delta-E= 0.000000086150 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.948153269361177 IErMin= 2 ErrMin= 6.11D-06 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-01 0.114D+01-0.183D+00 0.689D-01 Coeff: -0.230D-01 0.114D+01-0.183D+00 0.689D-01 Gap= 0.025 Goal= None Shift= 0.000 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=5.69D-07 MaxDP=1.25D-05 DE= 8.61D-08 OVMax= 7.90D-05 Cycle 7 Pass 1 IDiag 1: E=-0.948153183771428 Delta-E= -0.000000000560 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin=-0.948153269361177 IErMin= 2 ErrMin= 6.11D-06 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.511D-01-0.309D-01 0.451D+00 0.530D+00 Coeff: -0.102D-02 0.511D-01-0.309D-01 0.451D+00 0.530D+00 Gap= 0.025 Goal= None Shift= 0.000 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=7.29D-06 DE=-5.60D-10 OVMax= 4.37D-05 Cycle 8 Pass 1 IDiag 1: E=-0.948153185216529 Delta-E= -0.000000001445 Rises=F Damp=F DIIS: error= 4.16D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin=-0.948153269361177 IErMin= 6 ErrMin= 4.16D-08 ErrMax= 4.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-14 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.574D-02-0.208D-02 0.590D-01 0.700D-01 0.879D+00 Coeff: 0.111D-03-0.574D-02-0.208D-02 0.590D-01 0.700D-01 0.879D+00 Gap= 0.025 Goal= None Shift= 0.000 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=2.87D-09 MaxDP=7.27D-08 DE=-1.45D-09 OVMax= 1.41D-07 SCF Done: E(UB-LYP) = -0.948153185217 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.1277 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.407642912592D-01 PE=-2.221910139028D+00 EE= 2.536105579451D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:06:03 2021, MaxMem= 33554432 cpu: 1.2 (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 0.12367604D+02 **** Warning!!: The smallest alpha delta epsilon is 0.24576338D-01 **** Warning!!: The largest beta MO coefficient is 0.12367604D+02 **** Warning!!: The smallest beta delta epsilon is 0.24576338D-01 Leave Link 801 at Wed Jan 20 14:06:03 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 3.243526772672493 Root 2 : 10.038939389794420 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002541723944696 Excitation Energies [eV] at current iteration: Root 1 : 3.243495462870660 Change is -0.000031309801833 Root 2 : 10.038417021809920 Change is -0.000522367984504 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.008609884840069 Excitation Energies [eV] at current iteration: Root 1 : 3.243495462870635 Change is -0.000000000000025 Root 2 : 10.037043832023530 Change is -0.001373189786389 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.003806902973476 Excitation Energies [eV] at current iteration: Root 1 : 3.243495462870635 Change is 0.000000000000000 Root 2 : 10.036653337564350 Change is -0.000390494459178 Iteration 5 Dimension 7 NMult 6 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002083985844345 Excitation Energies [eV] at current iteration: Root 1 : 3.243495462870635 Change is 0.000000000000000 Root 2 : 10.036484779844990 Change is -0.000168557719365 Iteration 6 Dimension 8 NMult 7 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001138193390466 Excitation Energies [eV] at current iteration: Root 1 : 3.243495462870635 Change is 0.000000000000000 Root 2 : 10.036412392030780 Change is -0.000072387814206 Iteration 7 Dimension 9 NMult 8 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.243495462870660 Change is 0.000000000000025 Root 2 : 10.036400502229460 Change is -0.000011889801323 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.762 Y2= 0.762 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8727 3.5070 0.2787 2 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 -0.2183 0.0477 0.2665 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.2170 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.4088 0.4088 0.2725 2 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: 1.000-?Sym 3.2435 eV 382.25 nm f=0.2787 =0.000 1A -> 2A 0.93509 1B -> 2B 0.93509 1A <- 2A -0.61541 1B <- 2B -0.61540 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.828956915027 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 10.0364 eV 123.53 nm f=0.0000 =2.000 1A -> 3A 0.70520 1B -> 3B -0.70520 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:06:06 2021, MaxMem= 33554432 cpu: 1.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 50 5.669178 Leave Link 108 at Wed Jan 20 14:06:06 2021, 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 Wed Jan 20 14:06:06 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:06:06 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:06:06 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:06:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:06:07 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 479188 trying DSYEV. Harris En=-0.949105548220661 Leave Link 401 at Wed Jan 20 14:06:07 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.946668600166715 DIIS: error= 2.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.946668600166715 IErMin= 1 ErrMin= 2.71D-04 ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 2.11D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.410 Goal= None Shift= 0.000 Gap= 1.410 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=5.03D-04 OVMax= 9.82D-04 Cycle 2 Pass 0 IDiag 1: E=-0.946669429552780 Delta-E= -0.000000829386 Rises=F Damp=F DIIS: error= 5.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.946669429552780 IErMin= 2 ErrMin= 5.47D-05 ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-08 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D+00 0.884D+00 Coeff: 0.116D+00 0.884D+00 Gap= 0.023 Goal= None Shift= 0.000 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=1.06D-04 DE=-8.29D-07 OVMax= 2.03D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.946668587187187 Delta-E= 0.000000842366 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.946668587187187 IErMin= 1 ErrMin= 1.74D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 1.00D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.023 Goal= None Shift= 0.000 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=1.06D-04 DE= 8.42D-07 OVMax= 9.25D-05 Cycle 4 Pass 1 IDiag 1: E=-0.946668655451735 Delta-E= -0.000000068265 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.946668655451735 IErMin= 2 ErrMin= 3.52D-06 ErrMax= 3.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-01 0.102D+01 Coeff: -0.189D-01 0.102D+01 Gap= 0.023 Goal= None Shift= 0.000 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=3.19D-06 DE=-6.83D-08 OVMax= 3.13D-06 Cycle 5 Pass 1 IDiag 1: E=-0.946668655486973 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.946668655486973 IErMin= 3 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-13 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-03 0.222D-01 0.978D+00 Coeff: -0.413D-03 0.222D-01 0.978D+00 Gap= 0.023 Goal= None Shift= 0.000 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=7.69D-07 DE=-3.52D-11 OVMax= 3.32D-06 Cycle 6 Pass 1 IDiag 1: E=-0.946668655485909 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 6.01D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.946668655486973 IErMin= 3 ErrMin= 1.26D-07 ErrMax= 6.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-12 BMatP= 4.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-03 0.187D-01 0.872D+00 0.109D+00 Coeff: -0.347D-03 0.187D-01 0.872D+00 0.109D+00 Gap= 0.023 Goal= None Shift= 0.000 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=9.03D-07 DE= 1.06D-12 OVMax= 5.68D-06 Cycle 7 Pass 1 IDiag 1: E=-0.946668655478376 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin=-0.946668655486973 IErMin= 3 ErrMin= 1.26D-07 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 4.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.103D-01 0.594D+00 0.282D+00 0.114D+00 Coeff: -0.193D-03 0.103D-01 0.594D+00 0.282D+00 0.114D+00 Gap= 0.023 Goal= None Shift= 0.000 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=1.10D-06 DE= 7.53D-12 OVMax= 6.95D-06 Cycle 8 Pass 1 IDiag 1: E=-0.946668655502953 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 6.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.946668655502953 IErMin= 3 ErrMin= 1.26D-07 ErrMax= 6.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-12 BMatP= 4.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.574D-02 0.149D+00 0.843D+00 0.453D+00-0.439D+00 Coeff: 0.104D-03-0.574D-02 0.149D+00 0.843D+00 0.453D+00-0.439D+00 Gap= 0.023 Goal= None Shift= 0.000 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=6.17D-08 MaxDP=1.34D-06 DE=-2.46D-11 OVMax= 8.38D-06 Cycle 9 Pass 1 IDiag 1: E=-0.946668655487230 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 1.14D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin=-0.946668655502953 IErMin= 7 ErrMin= 1.14D-09 ErrMax= 1.14D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-17 BMatP= 4.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-05-0.330D-03-0.289D-03 0.337D-01 0.186D-01-0.194D-01 Coeff-Com: 0.968D+00 Coeff: 0.631D-05-0.330D-03-0.289D-03 0.337D-01 0.186D-01-0.194D-01 Coeff: 0.968D+00 Gap= 0.023 Goal= None Shift= 0.000 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=1.76D-10 MaxDP=4.66D-09 DE= 1.57D-11 OVMax= 1.62D-08 SCF Done: E(UB-LYP) = -0.946668655487 A.U. after 9 cycles NFock= 9 Conv=0.18D-09 -V/T= 2.1225 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.433549776530D-01 PE=-2.216730332163D+00 EE= 2.503142961589D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:06:09 2021, MaxMem= 33554432 cpu: 1.3 (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 0.12376686D+02 **** Warning!!: The smallest alpha delta epsilon is 0.22969512D-01 **** Warning!!: The largest beta MO coefficient is 0.12376686D+02 **** Warning!!: The smallest beta delta epsilon is 0.22969512D-01 Leave Link 801 at Wed Jan 20 14:06:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 3.143655000042135 Root 2 : 9.980669197521362 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.143628468952820 Change is -0.000026531089315 Root 2 : 9.980590433588922 Change is -0.000078763932440 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.805 Y2= 0.805 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8666 3.4842 0.2683 2 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 -0.2106 0.0443 0.2559 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1937 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.3930 0.3930 0.2620 2 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: 1.000-?Sym 3.1436 eV 394.40 nm f=0.2683 =0.000 1A -> 2A 0.94670 1B -> 2B 0.94670 1A <- 2A -0.63268 1B <- 2B -0.63268 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.831142429953 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.9806 eV 124.23 nm f=0.0000 =2.000 1A -> 3A 0.70606 1B -> 3B -0.70606 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:06:10 2021, MaxMem= 33554432 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 51 5.763665 Leave Link 108 at Wed Jan 20 14:06:10 2021, 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 Wed Jan 20 14:06:11 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:06:11 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:06:11 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:06:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:06:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.947702967776216 Leave Link 401 at Wed Jan 20 14:06:11 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.945270625050029 DIIS: error= 2.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.945270625050029 IErMin= 1 ErrMin= 2.51D-04 ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 2.21D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.399 Goal= None Shift= 0.000 Gap= 1.399 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=4.65D-04 OVMax= 9.29D-04 Cycle 2 Pass 0 IDiag 1: E=-0.945271385564472 Delta-E= -0.000000760514 Rises=F Damp=F DIIS: error= 5.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.945271385564472 IErMin= 2 ErrMin= 5.23D-05 ErrMax= 5.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-08 BMatP= 2.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D+00 0.899D+00 Coeff: 0.101D+00 0.899D+00 Gap= 0.021 Goal= None Shift= 0.000 Gap= 0.021 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=1.03D-04 DE=-7.61D-07 OVMax= 1.97D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.945274482293196 Delta-E= -0.000003096729 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.945274482293196 IErMin= 1 ErrMin= 1.84D-04 ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 1.33D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.021 Goal= None Shift= 0.000 Gap= 0.021 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=1.03D-04 DE=-3.10D-06 OVMax= 9.31D-05 Cycle 4 Pass 1 IDiag 1: E=-0.945274557474479 Delta-E= -0.000000075181 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.945274557474479 IErMin= 2 ErrMin= 3.90D-06 ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-10 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.102D+01 Coeff: -0.182D-01 0.102D+01 Gap= 0.021 Goal= None Shift= 0.000 Gap= 0.021 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=2.17D-06 DE=-7.52D-08 OVMax= 3.47D-06 Cycle 5 Pass 1 IDiag 1: E=-0.945274557512948 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.945274557512948 IErMin= 3 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-13 BMatP= 4.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-03 0.288D-01 0.972D+00 Coeff: -0.524D-03 0.288D-01 0.972D+00 Gap= 0.021 Goal= None Shift= 0.000 Gap= 0.021 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=4.40D-07 DE=-3.85D-11 OVMax= 1.15D-06 Cycle 6 Pass 1 IDiag 1: E=-0.945274557512537 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.945274557512948 IErMin= 3 ErrMin= 1.44D-07 ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 5.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-03 0.159D-01 0.664D+00 0.321D+00 Coeff: -0.292D-03 0.159D-01 0.664D+00 0.321D+00 Gap= 0.021 Goal= None Shift= 0.000 Gap= 0.021 Goal= None Shift= 0.000 RMSDP=5.88D-08 MaxDP=1.28D-06 DE= 4.11D-13 OVMax= 7.89D-06 Cycle 7 Pass 1 IDiag 1: E=-0.945274557451638 Delta-E= 0.000000000061 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin=-0.945274557512948 IErMin= 3 ErrMin= 1.44D-07 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-11 BMatP= 5.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-04-0.575D-02 0.122D+00 0.796D+00 0.879D-01 Coeff: 0.998D-04-0.575D-02 0.122D+00 0.796D+00 0.879D-01 Gap= 0.021 Goal= None Shift= 0.000 Gap= 0.021 Goal= None Shift= 0.000 RMSDP=5.32D-08 MaxDP=1.25D-06 DE= 6.09D-11 OVMax= 7.63D-06 Cycle 8 Pass 1 IDiag 1: E=-0.945274557513827 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 9.78D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.945274557513827 IErMin= 6 ErrMin= 9.78D-08 ErrMax= 9.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-13 BMatP= 5.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.680D-02 0.134D+00 0.915D+00 0.101D+00-0.144D+00 Coeff: 0.118D-03-0.680D-02 0.134D+00 0.915D+00 0.101D+00-0.144D+00 Gap= 0.021 Goal= None Shift= 0.000 Gap= 0.021 Goal= None Shift= 0.000 RMSDP=9.44D-09 MaxDP=1.92D-07 DE=-6.22D-11 OVMax= 1.22D-06 SCF Done: E(UB-LYP) = -0.945274557514 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.1175 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.458987259852D-01 PE=-2.211802277141D+00 EE= 2.471282695137D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:06:13 2021, MaxMem= 33554432 cpu: 1.1 (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 0.12383815D+02 **** Warning!!: The smallest alpha delta epsilon is 0.21467442D-01 **** Warning!!: The largest beta MO coefficient is 0.12383815D+02 **** Warning!!: The smallest beta delta epsilon is 0.21467442D-01 Leave Link 801 at Wed Jan 20 14:06:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 3.046643948320489 Root 2 : 9.927360440509087 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001495137608062 Excitation Energies [eV] at current iteration: Root 1 : 3.046619514830646 Change is -0.000024433489843 Root 2 : 9.927064272155478 Change is -0.000296168353608 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.005688424286118 Excitation Energies [eV] at current iteration: Root 1 : 3.046619514830646 Change is 0.000000000000000 Root 2 : 9.926256880568385 Change is -0.000807391587093 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002043804029868 Excitation Energies [eV] at current iteration: Root 1 : 3.046619514830646 Change is 0.000000000000000 Root 2 : 9.926070116894053 Change is -0.000186763674332 Iteration 5 Dimension 7 NMult 6 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002687823126561 Excitation Energies [eV] at current iteration: Root 1 : 3.046619514830646 Change is 0.000000000000000 Root 2 : 9.925899753520962 Change is -0.000170363373090 Iteration 6 Dimension 8 NMult 7 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001002820240543 Excitation Energies [eV] at current iteration: Root 1 : 3.046619514830619 Change is -0.000000000000027 Root 2 : 9.925849519197095 Change is -0.000050234323867 Iteration 7 Dimension 9 NMult 8 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.046619514830592 Change is -0.000000000000027 Root 2 : 9.925842215642819 Change is -0.000007303554277 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.850 Y2= 0.850 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8602 3.4602 0.2583 2 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 -0.2030 0.0412 0.2454 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1702 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.3777 0.3777 0.2518 2 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: 1.000-?Sym 3.0466 eV 406.96 nm f=0.2583 =0.000 1A -> 2A 0.95860 1B -> 2B 0.95859 1A <- 2A -0.65014 1B <- 2B -0.65014 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.833313345602 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.9258 eV 124.91 nm f=0.0000 =2.000 1A -> 3A 0.70591 1B -> 3B -0.70591 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:06:15 2021, MaxMem= 33554432 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 52 5.858151 Leave Link 108 at Wed Jan 20 14:06:15 2021, 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 Wed Jan 20 14:06:15 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:06:15 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:06:16 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:06:16 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:06:16 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.946383458381499 Leave Link 401 at Wed Jan 20 14:06:16 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.943959480934939 DIIS: error= 2.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.943959480934939 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 2.22D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.389 Goal= None Shift= 0.000 Gap= 1.389 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=4.26D-04 OVMax= 8.76D-04 Cycle 2 Pass 0 IDiag 1: E=-0.943960171295677 Delta-E= -0.000000690361 Rises=F Damp=F DIIS: error= 4.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.943960171295677 IErMin= 2 ErrMin= 4.97D-05 ErrMax= 4.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-08 BMatP= 2.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.893D-01 0.911D+00 Coeff: 0.893D-01 0.911D+00 Gap= 0.020 Goal= None Shift= 0.000 Gap= 0.020 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=1.01D-04 DE=-6.90D-07 OVMax= 1.90D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.943965611444251 Delta-E= -0.000005440149 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.943965611444251 IErMin= 1 ErrMin= 2.09D-04 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 1.43D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.020 Goal= None Shift= 0.000 Gap= 0.020 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=1.01D-04 DE=-5.44D-06 OVMax= 1.26D-04 Cycle 4 Pass 1 IDiag 1: E=-0.943965682752356 Delta-E= -0.000000071308 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.943965682752356 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.102D+01 Coeff: -0.176D-01 0.102D+01 Gap= 0.020 Goal= None Shift= 0.000 Gap= 0.020 Goal= None Shift= 0.000 RMSDP=5.79D-06 MaxDP=1.68D-04 DE=-7.13D-08 OVMax= 1.05D-03 Cycle 5 Pass 1 IDiag 1: E=-0.943965430921057 Delta-E= 0.000000251831 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.943965682752356 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-07 BMatP= 1.63D-09 IDIUse=3 WtCom= 4.08D-01 WtEn= 5.92D-01 Coeff-Com: -0.174D-01 0.996D+00 0.218D-01 Coeff-En: 0.000D+00 0.961D+00 0.395D-01 Coeff: -0.709D-02 0.975D+00 0.323D-01 Gap= 0.020 Goal= None Shift= 0.000 Gap= 0.020 Goal= None Shift= 0.000 RMSDP=4.42D-06 MaxDP=1.08D-04 DE= 2.52D-07 OVMax= 6.74D-04 Cycle 6 Pass 1 IDiag 1: E=-0.943965816753719 Delta-E= -0.000000385833 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.943965816753719 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-08 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.114D+01 0.212D-01-0.142D+00 Coeff: -0.205D-01 0.114D+01 0.212D-01-0.142D+00 Gap= 0.020 Goal= None Shift= 0.000 Gap= 0.020 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=1.20D-04 DE=-3.86D-07 OVMax= 7.66D-04 Cycle 7 Pass 1 IDiag 1: E=-0.943965681432174 Delta-E= 0.000000135322 Rises=F Damp=F DIIS: error= 8.97D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin=-0.943965816753719 IErMin= 5 ErrMin= 8.97D-07 ErrMax= 8.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.788D-03 0.419D-01 0.447D-03-0.196D-01 0.978D+00 Coeff: -0.788D-03 0.419D-01 0.447D-03-0.196D-01 0.978D+00 Gap= 0.020 Goal= None Shift= 0.000 Gap= 0.020 Goal= None Shift= 0.000 RMSDP=8.73D-08 MaxDP=2.29D-06 DE= 1.35D-07 OVMax= 1.14D-05 Cycle 8 Pass 1 IDiag 1: E=-0.943965681402652 Delta-E= 0.000000000030 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin=-0.943965816753719 IErMin= 6 ErrMin= 4.84D-08 ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-14 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-03-0.979D-02-0.233D-03-0.597D-03 0.124D+00 0.886D+00 Coeff: 0.170D-03-0.979D-02-0.233D-03-0.597D-03 0.124D+00 0.886D+00 Gap= 0.020 Goal= None Shift= 0.000 Gap= 0.020 Goal= None Shift= 0.000 RMSDP=3.43D-09 MaxDP=8.82D-08 DE= 2.95D-11 OVMax= 1.69D-07 SCF Done: E(UB-LYP) = -0.943965681403 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.1127 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.483907199466D-01 PE=-2.207106706841D+00 EE= 2.440479801401D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:06:18 2021, MaxMem= 33554432 cpu: 1.1 (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 0.12388763D+02 **** Warning!!: The smallest alpha delta epsilon is 0.20063189D-01 **** Warning!!: The largest beta MO coefficient is 0.12388763D+02 **** Warning!!: The smallest beta delta epsilon is 0.20063189D-01 Leave Link 801 at Wed Jan 20 14:06:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.952415796439718 Root 2 : 9.874026206950392 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.952392171861421 Change is -0.000023624578297 Root 2 : 9.873977143348291 Change is -0.000049063602101 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.896 Y2= 0.896 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8534 3.4351 0.2485 2 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 -0.1957 0.0383 0.2353 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1464 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.3627 0.3627 0.2418 2 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: 1.000-?Sym 2.9524 eV 419.94 nm f=0.2485 =0.000 1A -> 2A 0.97077 1B -> 2B 0.97077 1A <- 2A -0.66778 1B <- 2B -0.66778 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.835467260778 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.8740 eV 125.57 nm f=0.0000 =2.000 1A -> 3A 0.70647 1B -> 3B -0.70647 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:06:19 2021, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 53 5.952637 Leave Link 108 at Wed Jan 20 14:06:19 2021, 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 Wed Jan 20 14:06:19 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:06:19 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:06:19 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:06:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:06:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.945141908081553 Leave Link 401 at Wed Jan 20 14:06:20 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.942730713448538 DIIS: error= 2.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.942730713448538 IErMin= 1 ErrMin= 2.09D-04 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 2.07D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.381 Goal= None Shift= 0.000 Gap= 1.381 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=3.85D-04 OVMax= 8.24D-04 Cycle 2 Pass 0 IDiag 1: E=-0.942731335174807 Delta-E= -0.000000621726 Rises=F Damp=F DIIS: error= 4.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.942731335174807 IErMin= 2 ErrMin= 4.71D-05 ErrMax= 4.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-08 BMatP= 2.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.834D-01 0.917D+00 Coeff: 0.834D-01 0.917D+00 Gap= 0.019 Goal= None Shift= 0.000 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=9.53D-05 DE=-6.22D-07 OVMax= 1.81D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.942737045899776 Delta-E= -0.000005710725 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.942737045899776 IErMin= 1 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 1.26D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.019 Goal= None Shift= 0.000 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=9.53D-05 DE=-5.71D-06 OVMax= 1.00D-04 Cycle 4 Pass 1 IDiag 1: E=-0.942737106180538 Delta-E= -0.000000060281 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.942737106180538 IErMin= 2 ErrMin= 3.31D-06 ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-10 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.102D+01 Coeff: -0.195D-01 0.102D+01 Gap= 0.019 Goal= None Shift= 0.000 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=9.17D-07 MaxDP=2.09D-05 DE=-6.03D-08 OVMax= 1.16D-04 Cycle 5 Pass 1 IDiag 1: E=-0.942737089057173 Delta-E= 0.000000017123 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.942737106180538 IErMin= 2 ErrMin= 3.31D-06 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 6.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-01 0.986D+00 0.330D-01 Coeff: -0.189D-01 0.986D+00 0.330D-01 Gap= 0.019 Goal= None Shift= 0.000 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=2.16D-05 DE= 1.71D-08 OVMax= 1.34D-04 Cycle 6 Pass 1 IDiag 1: E=-0.942737105627642 Delta-E= -0.000000016570 Rises=F Damp=F DIIS: error= 7.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin=-0.942737106180538 IErMin= 2 ErrMin= 3.31D-06 ErrMax= 7.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-10 BMatP= 6.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-03 0.263D-01 0.158D+00 0.817D+00 Coeff: -0.594D-03 0.263D-01 0.158D+00 0.817D+00 Gap= 0.019 Goal= None Shift= 0.000 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=4.81D-06 DE=-1.66D-08 OVMax= 2.61D-05 Cycle 7 Pass 1 IDiag 1: E=-0.942737106269767 Delta-E= -0.000000000642 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.942737106269767 IErMin= 5 ErrMin= 3.45D-07 ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-12 BMatP= 6.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-03 0.974D-02 0.907D-01 0.471D+00 0.429D+00 Coeff: -0.239D-03 0.974D-02 0.907D-01 0.471D+00 0.429D+00 Gap= 0.019 Goal= None Shift= 0.000 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=2.44D-06 DE=-6.42D-10 OVMax= 1.52D-05 Cycle 8 Pass 1 IDiag 1: E=-0.942737106370374 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.942737106370374 IErMin= 5 ErrMin= 3.45D-07 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 2.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03-0.103D-01 0.250D-01 0.132D+00 0.115D+01-0.295D+00 Coeff: 0.180D-03-0.103D-01 0.250D-01 0.132D+00 0.115D+01-0.295D+00 Gap= 0.019 Goal= None Shift= 0.000 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=3.24D-06 DE=-1.01D-10 OVMax= 2.03D-05 Cycle 9 Pass 1 IDiag 1: E=-0.942737106262966 Delta-E= 0.000000000107 Rises=F Damp=F DIIS: error= 6.37D-10 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin=-0.942737106370374 IErMin= 7 ErrMin= 6.37D-10 ErrMax= 6.37D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-17 BMatP= 2.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-05 0.338D-03-0.111D-02-0.586D-02-0.403D-01 0.997D-02 Coeff-Com: 0.104D+01 Coeff: -0.548D-05 0.338D-03-0.111D-02-0.586D-02-0.403D-01 0.997D-02 Coeff: 0.104D+01 Gap= 0.019 Goal= None Shift= 0.000 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=8.26D-11 MaxDP=1.81D-09 DE= 1.07D-10 OVMax= 8.46D-09 SCF Done: E(UB-LYP) = -0.942737106263 A.U. after 9 cycles NFock= 9 Conv=0.83D-10 -V/T= 2.1080 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.508269994753D-01 PE=-2.202626105125D+00 EE= 2.410692347549D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:06:22 2021, MaxMem= 33554432 cpu: 1.2 (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 0.12391495D+02 **** Warning!!: The smallest alpha delta epsilon is 0.18750302D-01 **** Warning!!: The largest beta MO coefficient is 0.12391495D+02 **** Warning!!: The smallest beta delta epsilon is 0.18750302D-01 Leave Link 801 at Wed Jan 20 14:06:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.860895057202933 Root 2 : 9.824957628668958 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.860871606689223 Change is -0.000023450513710 Root 2 : 9.824805938463266 Change is -0.000151690205691 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.944 Y2= 0.944 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8463 3.4088 0.2389 2 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 -0.1886 0.0356 0.2254 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.1224 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.3481 0.3481 0.2321 2 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: 1.000-?Sym 2.8609 eV 433.38 nm f=0.2389 =0.000 1A -> 2A 0.98324 1B -> 2B 0.98324 1A <- 2A -0.68561 1B <- 2B -0.68561 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.837602004669 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.8248 eV 126.20 nm f=0.0000 =2.000 1A -> 3A 0.70682 1B -> 3B -0.70682 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:06:23 2021, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 54 6.047124 Leave Link 108 at Wed Jan 20 14:06:23 2021, 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 Wed Jan 20 14:06:23 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:06:23 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:06:23 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:06:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:06:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.943975536123367 Leave Link 401 at Wed Jan 20 14:06:24 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.941579502714268 DIIS: error= 1.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.941579502714268 IErMin= 1 ErrMin= 1.91D-04 ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 1.87D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.373 Goal= None Shift= 0.000 Gap= 1.373 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=3.45D-04 OVMax= 7.76D-04 Cycle 2 Pass 0 IDiag 1: E=-0.941580070538863 Delta-E= -0.000000567825 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.941580070538863 IErMin= 2 ErrMin= 4.45D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-08 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.801D-01 0.920D+00 Coeff: 0.801D-01 0.920D+00 Gap= 0.018 Goal= None Shift= 0.000 Gap= 0.018 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=9.03D-05 DE=-5.68D-07 OVMax= 1.71D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.941584127418074 Delta-E= -0.000004056879 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.941584127418074 IErMin= 1 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-07 BMatP= 9.89D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.018 Goal= None Shift= 0.000 Gap= 0.018 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=9.03D-05 DE=-4.06D-06 OVMax= 1.24D-04 Cycle 4 Pass 1 IDiag 1: E=-0.941584190315434 Delta-E= -0.000000062897 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.941584190315434 IErMin= 2 ErrMin= 3.12D-06 ErrMax= 3.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-10 BMatP= 9.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-01 0.102D+01 Coeff: -0.214D-01 0.102D+01 Gap= 0.018 Goal= None Shift= 0.000 Gap= 0.018 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=3.87D-06 DE=-6.29D-08 OVMax= 8.19D-06 Cycle 5 Pass 1 IDiag 1: E=-0.941584190410356 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 9.60D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.941584190410356 IErMin= 3 ErrMin= 9.60D-07 ErrMax= 9.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 7.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-02 0.736D-01 0.928D+00 Coeff: -0.179D-02 0.736D-01 0.928D+00 Gap= 0.018 Goal= None Shift= 0.000 Gap= 0.018 Goal= None Shift= 0.000 RMSDP=7.97D-07 MaxDP=1.73D-05 DE=-9.49D-11 OVMax= 1.02D-04 Cycle 6 Pass 1 IDiag 1: E=-0.941584177000136 Delta-E= 0.000000013410 Rises=F Damp=F DIIS: error= 3.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.941584190410356 IErMin= 3 ErrMin= 9.60D-07 ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 2.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.742D-03 0.231D-01 0.950D+00 0.273D-01 Coeff: -0.742D-03 0.231D-01 0.950D+00 0.273D-01 Gap= 0.018 Goal= None Shift= 0.000 Gap= 0.018 Goal= None Shift= 0.000 RMSDP=7.79D-07 MaxDP=1.62D-05 DE= 1.34D-08 OVMax= 9.98D-05 Cycle 7 Pass 1 IDiag 1: E=-0.941584190422921 Delta-E= -0.000000013423 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.941584190422921 IErMin= 5 ErrMin= 2.34D-07 ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 2.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.751D-02 0.135D+00 0.971D-02 0.863D+00 Coeff: 0.119D-03-0.751D-02 0.135D+00 0.971D-02 0.863D+00 Gap= 0.018 Goal= None Shift= 0.000 Gap= 0.018 Goal= None Shift= 0.000 RMSDP=9.23D-09 MaxDP=3.50D-07 DE=-1.34D-08 OVMax= 1.28D-06 SCF Done: E(UB-LYP) = -0.941584190423 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.1036 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.532042772409D-01 PE=-2.198344295114D+00 EE= 2.381879497656D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:06:25 2021, MaxMem= 33554432 cpu: 1.0 (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 0.12392131D+02 **** Warning!!: The smallest alpha delta epsilon is 0.17522797D-01 **** Warning!!: The largest beta MO coefficient is 0.12392131D+02 **** Warning!!: The smallest beta delta epsilon is 0.17522797D-01 Leave Link 801 at Wed Jan 20 14:06:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.772007035592944 Root 2 : 9.778510020765198 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001254574067720 Excitation Energies [eV] at current iteration: Root 1 : 2.771982999902233 Change is -0.000024035690711 Root 2 : 9.778233846756967 Change is -0.000276174008230 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.003730159718713 Excitation Energies [eV] at current iteration: Root 1 : 2.771982999902263 Change is 0.000000000000029 Root 2 : 9.777651789445187 Change is -0.000582057311781 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001476971409431 Excitation Energies [eV] at current iteration: Root 1 : 2.771982999902263 Change is 0.000000000000000 Root 2 : 9.777504752682352 Change is -0.000147036762834 Iteration 5 Dimension 7 NMult 6 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002871182419195 Excitation Energies [eV] at current iteration: Root 1 : 2.771982999902233 Change is -0.000000000000029 Root 2 : 9.777349808088106 Change is -0.000154944594246 Iteration 6 Dimension 8 NMult 7 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.771982999902263 Change is 0.000000000000029 Root 2 : 9.777316708834208 Change is -0.000033099253898 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.994 Y2= 0.994 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8389 3.3814 0.2296 2 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 -0.1816 0.0330 0.2158 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.0981 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.3339 0.3339 0.2226 2 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: 1.000-?Sym 2.7720 eV 447.28 nm f=0.2296 =0.000 1A -> 2A 0.99600 1B -> 2B 0.99600 1A <- 2A -0.70364 1B <- 2B -0.70364 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.839715685164 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.7773 eV 126.81 nm f=0.0000 =2.000 1A -> 3A 0.70665 1B -> 3B -0.70665 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:06:27 2021, MaxMem= 33554432 cpu: 1.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 55 6.141610 Leave Link 108 at Wed Jan 20 14:06:27 2021, 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 Wed Jan 20 14:06:27 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:06:27 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:06:27 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:06:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:06:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.942881469099288 Leave Link 401 at Wed Jan 20 14:06:28 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.940500768136240 DIIS: error= 1.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.940500768136240 IErMin= 1 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 1.79D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.366 Goal= None Shift= 0.000 Gap= 1.366 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=3.22D-04 OVMax= 7.35D-04 Cycle 2 Pass 0 IDiag 1: E=-0.940501306219078 Delta-E= -0.000000538083 Rises=F Damp=F DIIS: error= 4.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.940501306219078 IErMin= 2 ErrMin= 4.20D-05 ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.727D-01 0.927D+00 Coeff: 0.727D-01 0.927D+00 Gap= 0.016 Goal= None Shift= 0.000 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=9.31D-05 DE=-5.38D-07 OVMax= 1.69D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.940502464264126 Delta-E= -0.000001158045 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.940502464264126 IErMin= 1 ErrMin= 1.37D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-07 BMatP= 8.64D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.016 Goal= None Shift= 0.000 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=9.31D-05 DE=-1.16D-06 OVMax= 4.34D-04 Cycle 4 Pass 1 IDiag 1: E=-0.940502605265068 Delta-E= -0.000000141001 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.940502605265068 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 8.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-03 0.100D+01 Coeff: -0.776D-03 0.100D+01 Gap= 0.016 Goal= None Shift= 0.000 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=5.92D-04 DE=-1.41D-07 OVMax= 3.69D-03 Cycle 5 Pass 1 IDiag 1: E=-0.940506933844076 Delta-E= -0.000004328579 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.940506933844076 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 2.07D-08 IDIUse=3 WtCom= 3.66D-01 WtEn= 6.34D-01 Coeff-Com: -0.242D-01 0.115D+01-0.126D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.887D-02 0.421D+00 0.588D+00 Gap= 0.016 Goal= None Shift= 0.000 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=3.33D-03 DE=-4.33D-06 OVMax= 2.09D-02 Cycle 6 Pass 1 IDiag 1: E=-0.940641589723097 Delta-E= -0.000134655879 Rises=F Damp=F DIIS: error= 2.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.940641589723097 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-05 BMatP= 2.07D-08 IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-01 Coeff-Com: -0.239D-01 0.112D+01-0.921D-01-0.558D-02 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.426D-02 0.200D+00-0.164D-01 0.821D+00 Gap= 0.017 Goal= None Shift= 0.000 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.16D-03 MaxDP=3.00D-02 DE=-1.35D-04 OVMax= 1.90D-01 Cycle 7 Pass 1 IDiag 1: E=-0.944186682239950 Delta-E= -0.003545092517 Rises=F Damp=F DIIS: error= 2.56D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.944186682239950 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 2.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-03 BMatP= 2.07D-08 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=4.40D-03 MaxDP=1.01D-01 DE=-3.55D-03 OVMax= 5.64D-01 Cycle 8 Pass 1 IDiag 1: E=-0.698889790239883 Delta-E= 0.245296892000 Rises=F Damp=F DIIS: error= 1.07D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin=-0.944186682239950 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 1.07D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-01 BMatP= 2.07D-08 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.950D+00 0.497D-01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.950D+00 0.497D-01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.003 Goal= None Shift= 0.000 RMSDP=3.62D-03 MaxDP=1.13D-01 DE= 2.45D-01 OVMax= 6.53D-01 Cycle 9 Pass 1 IDiag 1: E=-0.967360787859489 Delta-E= -0.268470997620 Rises=F Damp=F DIIS: error= 4.11D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.967360787859489 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 4.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-02 BMatP= 2.07D-08 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.100D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.94D-03 MaxDP=1.01D-01 DE=-2.68D-01 OVMax= 4.07D-01 Cycle 10 Pass 1 IDiag 1: E=-0.980317915942592 Delta-E= -0.012957128083 Rises=F Damp=F DIIS: error= 2.49D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.980317915942592 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 2.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-02 BMatP= 2.07D-08 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.220D+00 0.780D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.220D+00 0.780D+00 Gap= 0.144 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV. RMSDP=2.18D-03 MaxDP=8.30D-02 DE=-1.30D-02 OVMax= 2.65D-01 Cycle 11 Pass 1 IDiag 1: E=-0.996039358404466 Delta-E= -0.015721442462 Rises=F Damp=F DIIS: error= 2.58D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.996039358404466 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 2.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-04 BMatP= 2.07D-08 IDIUse=3 WtCom= 1.64D-01 WtEn= 8.36D-01 Coeff-Com: -0.173D-01 0.790D+00 0.283D+00-0.527D-01-0.214D-02 0.675D-05 Coeff-Com: 0.180D-03 0.559D-05-0.946D-03 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.284D-02 0.130D+00 0.466D-01-0.867D-02-0.351D-03 0.111D-05 Coeff: 0.297D-04 0.920D-06 0.835D+00 Gap= 0.153 Goal= None Shift= 0.000 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.72D-04 MaxDP=2.28D-02 DE=-1.57D-02 OVMax= 2.54D-02 Cycle 12 Pass 1 IDiag 1: E=-0.996287616152660 Delta-E= -0.000248257748 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.996287616152660 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-05 BMatP= 2.07D-08 IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01 Coeff-Com: -0.146D-01 0.670D+00 0.421D+00-0.744D-01-0.283D-02 0.620D-04 Coeff-Com: 0.299D-03 0.488D-04-0.115D-02 0.228D-02 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.307D-02 0.141D+00 0.886D-01-0.157D-01-0.595D-03 0.131D-04 Coeff: 0.630D-04 0.103D-04-0.242D-03 0.790D+00 Gap= 0.150 Goal= None Shift= 0.000 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=8.53D-05 MaxDP=4.23D-03 DE=-2.48D-04 OVMax= 6.30D-03 Cycle 13 Pass 1 IDiag 1: E=-0.996260092464342 Delta-E= 0.000027523688 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin=-0.996287616152660 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 2.07D-08 IDIUse=3 WtCom= 2.21D-01 WtEn= 7.79D-01 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.144D-01 0.660D+00 0.432D+00-0.761D-01-0.291D-02 0.653D-04 Coeff-Com: 0.310D-03 0.866D-04-0.144D-02 0.454D-03 0.169D-02 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.144D-01 0.660D+00 0.432D+00-0.761D-01-0.291D-02 0.653D-04 Coeff: 0.310D-03 0.866D-04-0.144D-02 0.454D-03 0.169D-02 Gap= 0.014 Goal= None Shift= 0.000 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=5.14D-03 MaxDP=1.03D-01 DE= 2.75D-05 OVMax= 6.59D-01 Cycle 14 Pass 1 IDiag 1: E=-0.940507301919080 Delta-E= 0.055752790545 Rises=F Damp=F DIIS: error= 5.72D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin=-0.996287616152660 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 5.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 2.07D-08 IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.902D-02 0.424D+00 0.947D+00-0.120D+00-0.176D-02-0.329D-04 Coeff-Com: 0.244D-03 0.249D-03-0.121D-02-0.665D-02 0.731D-02-0.241D+00 Coeff-En: 0.000D+00 0.000D+00 0.179D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.821D+00 Coeff: -0.902D-02 0.424D+00 0.947D+00-0.120D+00-0.176D-02-0.329D-04 Coeff: 0.244D-03 0.249D-03-0.121D-02-0.665D-02 0.731D-02-0.241D+00 Gap= 0.016 Goal= None Shift= 0.000 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.70D-05 MaxDP=1.34D-03 DE= 5.58D-02 OVMax= 8.08D-03 Cycle 15 Pass 1 IDiag 1: E=-0.940504435383920 Delta-E= 0.000002866535 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin=-0.996287616152660 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-07 BMatP= 2.07D-08 IDIUse=3 WtCom= 4.17D-01 WtEn= 5.83D-01 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.770D-02 0.287D+00-0.209D+00 0.494D-01-0.284D-02 0.216D-04 Coeff-Com: 0.280D-04 0.283D-03-0.759D-03-0.432D-02 0.489D-02 0.315D+00 Coeff-Com: 0.568D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.770D-02 0.287D+00-0.209D+00 0.494D-01-0.284D-02 0.216D-04 Coeff: 0.280D-04 0.283D-03-0.759D-03-0.432D-02 0.489D-02 0.315D+00 Coeff: 0.568D+00 Gap= 0.016 Goal= None Shift= 0.000 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=4.10D-04 DE= 2.87D-06 OVMax= 2.44D-03 Cycle 16 Pass 1 IDiag 1: E=-0.940502450295590 Delta-E= 0.000001985088 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=10 EnMin=-0.996287616152660 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-07 BMatP= 2.07D-08 IDIUse=3 WtCom= 4.25D-01 WtEn= 5.75D-01 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.739D-02 0.230D+00 0.373D+00-0.812D-01-0.182D-02-0.232D-04 Coeff-Com: 0.301D-03 0.169D-03-0.709D-03-0.236D-02 0.306D-02 0.539D+00 Coeff-Com: 0.104D+01-0.109D+01 Coeff-En: 0.622D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.378D+00 Coeff: -0.739D-02 0.230D+00 0.373D+00-0.812D-01-0.182D-02-0.232D-04 Coeff: 0.301D-03 0.169D-03-0.709D-03-0.236D-02 0.306D-02 0.539D+00 Coeff: 0.104D+01-0.109D+01 Gap= 0.016 Goal= None Shift= 0.000 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=2.89D-04 DE= 1.99D-06 OVMax= 1.75D-03 Cycle 17 Pass 1 IDiag 1: E=-0.940502684942612 Delta-E= -0.000000234647 Rises=F Damp=F DIIS: error= 6.67D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=10 EnMin=-0.996287616152660 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-08 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.751D-03 0.310D-01 0.473D+00-0.797D-01 0.740D-03-0.345D-04 Coeff-Com: 0.187D-03-0.294D-04-0.275D-03-0.109D-02 0.987D-03-0.408D+00 Coeff-Com: -0.322D+00 0.115D+00 0.119D+01 Coeff: -0.751D-03 0.310D-01 0.473D+00-0.797D-01 0.740D-03-0.345D-04 Coeff: 0.187D-03-0.294D-04-0.275D-03-0.109D-02 0.987D-03-0.408D+00 Coeff: -0.322D+00 0.115D+00 0.119D+01 Gap= 0.016 Goal= None Shift= 0.000 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=5.19D-04 DE=-2.35D-07 OVMax= 3.13D-03 Cycle 18 Pass 1 IDiag 1: E=-0.940503593977115 Delta-E= -0.000000909035 Rises=F Damp=F DIIS: error= 2.34D-04 at cycle 16 NSaved= 16. NSaved=16 IEnMin=10 EnMin=-0.996287616152660 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-07 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D-03 0.814D-02-0.872D-01 0.335D-01-0.522D-03 0.732D-05 Coeff-Com: -0.495D-04 0.177D-04 0.144D-04-0.253D-04 0.147D-04 0.100D-01 Coeff-Com: -0.768D+00 0.742D+00 0.982D-01 0.963D+00 Coeff: 0.478D-03 0.814D-02-0.872D-01 0.335D-01-0.522D-03 0.732D-05 Coeff: -0.495D-04 0.177D-04 0.144D-04-0.253D-04 0.147D-04 0.100D-01 Coeff: -0.768D+00 0.742D+00 0.982D-01 0.963D+00 Gap= 0.016 Goal= None Shift= 0.000 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=4.03D-04 DE=-9.09D-07 OVMax= 2.41D-03 Cycle 19 Pass 1 IDiag 1: E=-0.940502543115808 Delta-E= 0.000001050861 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=10 EnMin=-0.996287616152660 IErMin=17 ErrMin= 2.80D-05 ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-04 0.135D-02-0.668D-01 0.120D-01-0.201D-03 0.360D-05 Coeff-Com: -0.193D-04 0.154D-04-0.921D-05-0.215D-03 0.216D-03-0.144D-01 Coeff-Com: 0.880D-01-0.164D+00 0.110D+00-0.765D-01 0.111D+01 Coeff: -0.329D-04 0.135D-02-0.668D-01 0.120D-01-0.201D-03 0.360D-05 Coeff: -0.193D-04 0.154D-04-0.921D-05-0.215D-03 0.216D-03-0.144D-01 Coeff: 0.880D-01-0.164D+00 0.110D+00-0.765D-01 0.111D+01 Gap= 0.016 Goal= None Shift= 0.000 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=1.27D-05 DE= 1.05D-06 OVMax= 7.78D-05 Cycle 20 Pass 1 IDiag 1: E=-0.940502550314522 Delta-E= -0.000000007199 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 18 NSaved= 18. NSaved=18 IEnMin=10 EnMin=-0.996287616152660 IErMin=18 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-06 0.998D-03-0.592D-02 0.180D-02-0.332D-04 0.352D-06 Coeff-Com: -0.356D-05 0.223D-05 0.991D-06-0.343D-04 0.281D-04 0.875D-02 Coeff-Com: -0.376D-01-0.288D-01 0.127D-01 0.520D-01-0.395D+00 0.139D+01 Coeff: 0.589D-06 0.998D-03-0.592D-02 0.180D-02-0.332D-04 0.352D-06 Coeff: -0.356D-05 0.223D-05 0.991D-06-0.343D-04 0.281D-04 0.875D-02 Coeff: -0.376D-01-0.288D-01 0.127D-01 0.520D-01-0.395D+00 0.139D+01 Gap= 0.016 Goal= None Shift= 0.000 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=9.66D-06 DE=-7.20D-09 OVMax= 5.99D-05 Cycle 21 Pass 1 IDiag 1: E=-0.940502551587015 Delta-E= -0.000000001272 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=10 EnMin=-0.996287616152660 IErMin=19 ErrMin= 3.60D-06 ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 3.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-1.34D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.43D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.78D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.80D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.577D-06 0.337D-03-0.503D-04 0.239D-05 0.225D-06-0.218D-06 Coeff-Com: -0.918D-07 0.459D-05-0.389D-05 0.294D-03-0.372D-02 0.107D-01 Coeff-Com: -0.387D-02-0.186D+00 0.118D+01 Coeff: 0.577D-06 0.337D-03-0.503D-04 0.239D-05 0.225D-06-0.218D-06 Coeff: -0.918D-07 0.459D-05-0.389D-05 0.294D-03-0.372D-02 0.107D-01 Coeff: -0.387D-02-0.186D+00 0.118D+01 Gap= 0.016 Goal= None Shift= 0.000 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=6.72D-06 DE=-1.27D-09 OVMax= 4.05D-05 Cycle 22 Pass 1 IDiag 1: E=-0.940502551330778 Delta-E= 0.000000000256 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 20 NSaved= 16. NSaved=16 IEnMin= 8 EnMin=-0.996287616152660 IErMin=16 ErrMin= 2.80D-07 ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.14D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.398D-05 0.576D-04-0.852D-05 0.376D-06 0.147D-07-0.337D-07 Coeff-Com: 0.165D-07 0.664D-06-0.610D-06-0.213D-03 0.166D-03 0.258D-03 Coeff-Com: 0.106D-03 0.619D-01 0.938D+00 Coeff: 0.398D-05 0.576D-04-0.852D-05 0.376D-06 0.147D-07-0.337D-07 Coeff: 0.165D-07 0.664D-06-0.610D-06-0.213D-03 0.166D-03 0.258D-03 Coeff: 0.106D-03 0.619D-01 0.938D+00 Gap= 0.016 Goal= None Shift= 0.000 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=5.50D-07 DE= 2.56D-10 OVMax= 3.30D-06 Cycle 23 Pass 1 IDiag 1: E=-0.940502551327388 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 21 NSaved= 16. NSaved=16 IEnMin= 8 EnMin=-0.996287616152660 IErMin=16 ErrMin= 3.49D-08 ErrMax= 3.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-14 BMatP= 1.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.43D-18 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.156D-05 0.116D-05-0.800D-06 0.895D-09 0.121D-08 0.170D-09 Coeff-Com: -0.340D-08-0.153D-07 0.177D-07 0.629D-05 0.201D-04 0.229D-04 Coeff-Com: -0.264D-04-0.132D+00 0.113D+01 Coeff: -0.156D-05 0.116D-05-0.800D-06 0.895D-09 0.121D-08 0.170D-09 Coeff: -0.340D-08-0.153D-07 0.177D-07 0.629D-05 0.201D-04 0.229D-04 Coeff: -0.264D-04-0.132D+00 0.113D+01 Gap= 0.016 Goal= None Shift= 0.000 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=7.04D-08 DE= 3.39D-12 OVMax= 4.23D-07 SCF Done: E(UB-LYP) = -0.940502551327 A.U. after 23 cycles NFock= 23 Conv=0.31D-08 -V/T= 2.0993 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.555198164365D-01 PE=-2.194246532113D+00 EE= 2.354004078600D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:06:32 2021, MaxMem= 33554432 cpu: 3.0 (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 0.12390903D+02 **** Warning!!: The smallest alpha delta epsilon is 0.16375109D-01 **** Warning!!: The largest beta MO coefficient is 0.12390903D+02 **** Warning!!: The smallest beta delta epsilon is 0.16375109D-01 Leave Link 801 at Wed Jan 20 14:06:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.685730551769635 Root 2 : 9.733387938858158 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.685650958162071 Change is -0.000079593607564 Root 2 : 9.733356379113212 Change is -0.000031559744944 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 2.046 Y2= 1.046 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8312 3.3533 0.2206 2 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 -0.1748 0.0306 0.2065 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.0738 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.3202 0.3202 0.2134 2 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: 1.000-?Sym 2.6857 eV 461.65 nm f=0.2206 =0.000 1A -> 2A 1.00907 1B -> 2B 1.00907 1A <- 2A -0.72188 1B <- 2B -0.72188 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.841806690362 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.7334 eV 127.38 nm f=0.0000 =2.000 1A -> 3A 0.70688 1B -> 3B -0.70688 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:06:33 2021, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 56 6.236096 Leave Link 108 at Wed Jan 20 14:06:33 2021, 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 Wed Jan 20 14:06:33 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:06:33 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:06:34 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:06:34 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:06:34 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.941855559913830 Leave Link 401 at Wed Jan 20 14:06:34 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.939489382505026 DIIS: error= 1.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.939489382505026 IErMin= 1 ErrMin= 1.90D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.91D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.360 Goal= None Shift= 0.000 Gap= 1.360 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=4.40D-04 OVMax= 7.01D-04 Cycle 2 Pass 0 IDiag 1: E=-0.939489907386138 Delta-E= -0.000000524881 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.939489907386138 IErMin= 2 ErrMin= 3.97D-05 ErrMax= 3.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-01 0.940D+00 Coeff: 0.602D-01 0.940D+00 Gap= 0.015 Goal= None Shift= 0.000 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=8.30D-05 DE=-5.25D-07 OVMax= 1.57D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.939487915442142 Delta-E= 0.000001991944 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.939487915442142 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-07 BMatP= 9.56D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.015 Goal= None Shift= 0.000 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=8.30D-05 DE= 1.99D-06 OVMax= 1.90D-04 Cycle 4 Pass 1 IDiag 1: E=-0.939488039767777 Delta-E= -0.000000124326 Rises=F Damp=F DIIS: error= 7.99D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.939488039767777 IErMin= 2 ErrMin= 7.99D-06 ErrMax= 7.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 9.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-01 0.102D+01 Coeff: -0.189D-01 0.102D+01 Gap= 0.015 Goal= None Shift= 0.000 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.01D-06 MaxDP=1.79D-04 DE=-1.24D-07 OVMax= 1.07D-03 Cycle 5 Pass 1 IDiag 1: E=-0.939486656500618 Delta-E= 0.000001383267 Rises=F Damp=F DIIS: error= 3.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.939488039767777 IErMin= 2 ErrMin= 7.99D-06 ErrMax= 3.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 2.34D-09 IDIUse=3 WtCom= 3.50D-01 WtEn= 6.50D-01 Coeff-Com: -0.197D-01 0.997D+00 0.227D-01 Coeff-En: 0.000D+00 0.989D+00 0.111D-01 Coeff: -0.690D-02 0.992D+00 0.151D-01 Gap= 0.015 Goal= None Shift= 0.000 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=1.14D-04 DE= 1.38D-06 OVMax= 6.98D-04 Cycle 6 Pass 1 IDiag 1: E=-0.939487909290441 Delta-E= -0.000001252790 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin=-0.939488039767777 IErMin= 2 ErrMin= 7.99D-06 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 2.34D-09 IDIUse=3 WtCom= 4.89D-01 WtEn= 5.11D-01 Coeff-Com: -0.567D-02 0.242D+00-0.333D+00 0.110D+01 Coeff-En: 0.000D+00 0.941D+00 0.000D+00 0.588D-01 Coeff: -0.277D-02 0.600D+00-0.163D+00 0.566D+00 Gap= 0.015 Goal= None Shift= 0.000 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=7.05D-05 DE=-1.25D-06 OVMax= 4.34D-04 Cycle 7 Pass 1 IDiag 1: E=-0.939488050452899 Delta-E= -0.000000141162 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.939488050452899 IErMin= 2 ErrMin= 7.99D-06 ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02-0.528D-02-0.556D+00 0.186D+01-0.298D+00 Coeff: -0.123D-02-0.528D-02-0.556D+00 0.186D+01-0.298D+00 Gap= 0.015 Goal= None Shift= 0.000 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=4.93D-05 DE=-1.41D-07 OVMax= 3.03D-04 Cycle 8 Pass 1 IDiag 1: E=-0.939488040674644 Delta-E= 0.000000009778 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin=-0.939488050452899 IErMin= 6 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-13 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-05-0.903D-02-0.765D-01 0.256D+00-0.466D-01 0.876D+00 Coeff: 0.175D-05-0.903D-02-0.765D-01 0.256D+00-0.466D-01 0.876D+00 Gap= 0.015 Goal= None Shift= 0.000 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=4.80D-07 DE= 9.78D-09 OVMax= 1.66D-06 Cycle 9 Pass 1 IDiag 1: E=-0.939488040674216 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.33D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin=-0.939488050452899 IErMin= 7 ErrMin= 4.33D-09 ErrMax= 4.33D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-16 BMatP= 5.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.546D-05-0.703D-03-0.372D-02 0.125D-01-0.248D-02 0.732D-01 Coeff-Com: 0.921D+00 Coeff: 0.546D-05-0.703D-03-0.372D-02 0.125D-01-0.248D-02 0.732D-01 Coeff: 0.921D+00 Gap= 0.015 Goal= None Shift= 0.000 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.87D-10 MaxDP=8.87D-09 DE= 4.28D-13 OVMax= 2.10D-08 SCF Done: E(UB-LYP) = -0.939488040674 A.U. after 9 cycles NFock= 9 Conv=0.49D-09 -V/T= 2.0953 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.577714870388D-01 PE=-2.190319106478D+00 EE= 2.327028488895D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:06:36 2021, MaxMem= 33554432 cpu: 1.2 (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 0.12388114D+02 **** Warning!!: The smallest alpha delta epsilon is 0.15302028D-01 **** Warning!!: The largest beta MO coefficient is 0.12388114D+02 **** Warning!!: The smallest beta delta epsilon is 0.15302028D-01 Leave Link 801 at Wed Jan 20 14:06:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.601886828963650 Root 2 : 9.692431809800725 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.601808977064416 Change is -0.000077851899234 Root 2 : 9.692369597191355 Change is -0.000062212609370 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 2.100 Y2= 1.100 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8232 3.3242 0.2119 2 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 -0.1683 0.0283 0.1974 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.0493 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.3068 0.3068 0.2045 2 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: 1.000-?Sym 2.6018 eV 476.53 nm f=0.2119 =0.000 1A -> 2A 1.02244 1B -> 2B 1.02244 1A <- 2A -0.74033 1B <- 2B -0.74033 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.843873315954 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.6924 eV 127.92 nm f=0.0000 =2.000 1A -> 3A 0.70702 1B -> 3B -0.70702 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:06:37 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 57 6.330583 Leave Link 108 at Wed Jan 20 14:06:37 2021, 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 Wed Jan 20 14:06:37 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:06:37 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:06:37 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:06:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:06:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.940892706918375 Leave Link 401 at Wed Jan 20 14:06:38 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.938540419824922 DIIS: error= 2.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.938540419824922 IErMin= 1 ErrMin= 2.32D-04 ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 2.06D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.355 Goal= None Shift= 0.000 Gap= 1.355 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=5.10D-04 OVMax= 6.70D-04 Cycle 2 Pass 0 IDiag 1: E=-0.938540927763519 Delta-E= -0.000000507939 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.938540927763519 IErMin= 2 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-08 BMatP= 2.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-01 0.951D+00 Coeff: 0.491D-01 0.951D+00 Gap= 0.014 Goal= None Shift= 0.000 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=8.02D-05 DE=-5.08D-07 OVMax= 1.51D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.938536570823006 Delta-E= 0.000004356941 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.938536570823006 IErMin= 1 ErrMin= 1.96D-04 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.13D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.014 Goal= None Shift= 0.000 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=8.02D-05 DE= 4.36D-06 OVMax= 2.05D-04 Cycle 4 Pass 1 IDiag 1: E=-0.938536723029935 Delta-E= -0.000000152207 Rises=F Damp=F DIIS: error= 9.42D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.938536723029935 IErMin= 2 ErrMin= 9.42D-06 ErrMax= 9.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.102D+01 Coeff: -0.168D-01 0.102D+01 Gap= 0.014 Goal= None Shift= 0.000 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=2.25D-04 DE=-1.52D-07 OVMax= 1.35D-03 Cycle 5 Pass 1 IDiag 1: E=-0.938534317415452 Delta-E= 0.000002405614 Rises=F Damp=F DIIS: error= 4.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.938536723029935 IErMin= 2 ErrMin= 9.42D-06 ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-06 BMatP= 3.07D-09 IDIUse=3 WtCom= 3.20D-01 WtEn= 6.80D-01 Coeff-Com: -0.180D-01 0.997D+00 0.210D-01 Coeff-En: 0.000D+00 0.990D+00 0.103D-01 Coeff: -0.575D-02 0.992D+00 0.137D-01 Gap= 0.014 Goal= None Shift= 0.000 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=6.93D-06 MaxDP=1.45D-04 DE= 2.41D-06 OVMax= 8.87D-04 Cycle 6 Pass 1 IDiag 1: E=-0.938536466690802 Delta-E= -0.000002149275 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin=-0.938536723029935 IErMin= 2 ErrMin= 9.42D-06 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-07 BMatP= 3.07D-09 IDIUse=3 WtCom= 4.51D-01 WtEn= 5.49D-01 Coeff-Com: -0.949D-03-0.152D-01-0.495D+00 0.151D+01 Coeff-En: 0.000D+00 0.949D+00 0.000D+00 0.509D-01 Coeff: -0.428D-03 0.514D+00-0.223D+00 0.709D+00 Gap= 0.014 Goal= None Shift= 0.000 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=5.39D-05 DE=-2.15D-06 OVMax= 3.27D-04 Cycle 7 Pass 1 IDiag 1: E=-0.938536708897105 Delta-E= -0.000000242206 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin=-0.938536723029935 IErMin= 2 ErrMin= 9.42D-06 ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 3.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-04-0.923D-02 0.200D+00-0.107D+01 0.188D+01 Coeff: -0.300D-04-0.923D-02 0.200D+00-0.107D+01 0.188D+01 Gap= 0.014 Goal= None Shift= 0.000 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=2.04D-05 DE=-2.42D-07 OVMax= 1.22D-04 Cycle 8 Pass 1 IDiag 1: E=-0.938536724403322 Delta-E= -0.000000015506 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.938536724403322 IErMin= 6 ErrMin= 1.23D-06 ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 3.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04-0.994D-02 0.260D+00-0.133D+01 0.219D+01-0.113D+00 Coeff: 0.169D-04-0.994D-02 0.260D+00-0.133D+01 0.219D+01-0.113D+00 Gap= 0.014 Goal= None Shift= 0.000 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=2.85D-06 DE=-1.55D-08 OVMax= 1.77D-05 Cycle 9 Pass 1 IDiag 1: E=-0.938536724318713 Delta-E= 0.000000000085 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin=-0.938536724403322 IErMin= 7 ErrMin= 2.39D-08 ErrMax= 2.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-15 BMatP= 3.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-06 0.163D-04-0.180D-02 0.924D-02-0.148D-01-0.520D-02 Coeff-Com: 0.101D+01 Coeff: 0.110D-06 0.163D-04-0.180D-02 0.924D-02-0.148D-01-0.520D-02 Coeff: 0.101D+01 Gap= 0.014 Goal= None Shift= 0.000 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=9.11D-10 MaxDP=2.61D-08 DE= 8.46D-11 OVMax= 1.55D-07 SCF Done: E(UB-LYP) = -0.938536724319 A.U. after 9 cycles NFock= 9 Conv=0.91D-09 -V/T= 2.0914 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.599576746898D-01 PE=-2.186549500328D+00 EE= 2.300917554722D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:06:39 2021, MaxMem= 33554432 cpu: 1.2 (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 0.12384102D+02 **** Warning!!: The smallest alpha delta epsilon is 0.14298669D-01 **** Warning!!: The largest beta MO coefficient is 0.12384102D+02 **** Warning!!: The smallest beta delta epsilon is 0.14298669D-01 Leave Link 801 at Wed Jan 20 14:06:40 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.520466446495659 Root 2 : 9.654413265224420 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.520389555362903 Change is -0.000076891132755 Root 2 : 9.654316067519126 Change is -0.000097197705295 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 2.156 Y2= 1.156 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8150 3.2943 0.2034 2 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 -0.1619 0.0262 0.1886 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.0247 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.2938 0.2938 0.1959 2 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: 1.000-?Sym 2.5204 eV 491.92 nm f=0.2034 =0.000 1A -> 2A 1.03612 1B -> 2B 1.03612 1A <- 2A -0.75899 1B <- 2B -0.75899 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.845914108421 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.6543 eV 128.42 nm f=0.0000 =2.000 1A -> 3A 0.70710 1B -> 3B -0.70710 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:06:41 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 58 6.425069 Leave Link 108 at Wed Jan 20 14:06:41 2021, 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 Wed Jan 20 14:06:41 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:06:41 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:06:41 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:06:41 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:06:41 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.939988145481314 Leave Link 401 at Wed Jan 20 14:06:42 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.937649398390741 DIIS: error= 2.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.937649398390741 IErMin= 1 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 2.06D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.351 Goal= None Shift= 0.000 Gap= 1.351 Goal= None Shift= 0.000 RMSDP=3.83D-05 MaxDP=5.23D-04 OVMax= 6.41D-04 Cycle 2 Pass 0 IDiag 1: E=-0.937649870198048 Delta-E= -0.000000471807 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.937649870198048 IErMin= 2 ErrMin= 3.58D-05 ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-01 0.956D+00 Coeff: 0.437D-01 0.956D+00 Gap= 0.013 Goal= None Shift= 0.000 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=7.79D-05 DE=-4.72D-07 OVMax= 1.45D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.937644716279721 Delta-E= 0.000005153918 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.937644716279721 IErMin= 1 ErrMin= 2.08D-04 ErrMax= 2.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.18D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.013 Goal= None Shift= 0.000 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=7.79D-05 DE= 5.15D-06 OVMax= 2.56D-04 Cycle 4 Pass 1 IDiag 1: E=-0.937644838887117 Delta-E= -0.000000122607 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.937644838887117 IErMin= 2 ErrMin= 5.39D-05 ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-08 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-01 0.972D+00 Coeff: 0.284D-01 0.972D+00 Gap= 0.013 Goal= None Shift= 0.000 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=6.16D-05 MaxDP=1.30D-03 DE=-1.23D-07 OVMax= 7.88D-03 Cycle 5 Pass 1 IDiag 1: E=-0.937561886223726 Delta-E= 0.000082952663 Rises=F Damp=F DIIS: error= 2.67D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.937644838887117 IErMin= 2 ErrMin= 5.39D-05 ErrMax= 2.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 5.46D-08 IDIUse=3 WtCom= 1.62D-01 WtEn= 8.38D-01 Coeff-Com: -0.174D-01 0.997D+00 0.202D-01 Coeff-En: 0.000D+00 0.990D+00 0.104D-01 Coeff: -0.281D-02 0.991D+00 0.120D-01 Gap= 0.013 Goal= None Shift= 0.000 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=7.47D-04 DE= 8.30D-05 OVMax= 4.55D-03 Cycle 6 Pass 1 IDiag 1: E=-0.937630895403778 Delta-E= -0.000069009180 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin=-0.937644838887117 IErMin= 2 ErrMin= 5.39D-05 ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 5.46D-08 IDIUse=3 WtCom= 2.32D-01 WtEn= 7.68D-01 Coeff-Com: -0.565D-02 0.288D+00-0.490D+00 0.121D+01 Coeff-En: 0.000D+00 0.962D+00 0.000D+00 0.381D-01 Coeff: -0.131D-02 0.806D+00-0.114D+00 0.309D+00 Gap= 0.013 Goal= None Shift= 0.000 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=3.30D-04 DE=-6.90D-05 OVMax= 2.01D-03 Cycle 7 Pass 1 IDiag 1: E=-0.937643003779787 Delta-E= -0.000012108376 Rises=F Damp=F DIIS: error= 4.00D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin=-0.937644838887117 IErMin= 2 ErrMin= 5.39D-05 ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-06 BMatP= 5.46D-08 IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01 Coeff-Com: -0.569D-03-0.182D-01 0.478D-01-0.745D+00 0.172D+01 Coeff-En: 0.000D+00 0.889D+00 0.000D+00 0.000D+00 0.111D+00 Coeff: -0.190D-03 0.587D+00 0.159D-01-0.248D+00 0.646D+00 Gap= 0.013 Goal= None Shift= 0.000 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=6.46D-06 MaxDP=1.37D-04 DE=-1.21D-05 OVMax= 8.31D-04 Cycle 8 Pass 1 IDiag 1: E=-0.937644719638431 Delta-E= -0.000001715859 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin=-0.937644838887117 IErMin= 2 ErrMin= 5.39D-05 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 5.46D-08 IDIUse=3 WtCom= 4.83D-01 WtEn= 5.17D-01 Coeff-Com: -0.481D-03-0.180D-01 0.300D-01-0.488D+00 0.995D+00 0.482D+00 Coeff-En: 0.000D+00 0.683D+00 0.000D+00 0.000D+00 0.000D+00 0.317D+00 Coeff: -0.232D-03 0.345D+00 0.145D-01-0.236D+00 0.480D+00 0.397D+00 Gap= 0.013 Goal= None Shift= 0.000 Gap= 0.013 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV. RMSDP=2.28D-06 MaxDP=5.10D-05 DE=-1.72D-06 OVMax= 3.10D-04 Cycle 9 Pass 1 IDiag 1: E=-0.937644870887610 Delta-E= -0.000000151249 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.937644870887610 IErMin= 7 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-09 BMatP= 5.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-03-0.211D-01-0.248D-01 0.371D+00-0.164D+01 0.283D+01 Coeff-Com: -0.507D+00 Coeff: -0.211D-03-0.211D-01-0.248D-01 0.371D+00-0.164D+01 0.283D+01 Coeff: -0.507D+00 Gap= 0.013 Goal= None Shift= 0.000 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=1.05D-05 DE=-1.51D-07 OVMax= 6.31D-05 Cycle 10 Pass 1 IDiag 1: E=-0.937644873051684 Delta-E= -0.000000002164 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.937644873051684 IErMin= 8 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-13 BMatP= 3.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-05-0.196D-02-0.718D-03 0.118D-01-0.721D-01 0.164D+00 Coeff-Com: -0.768D-01 0.976D+00 Coeff: 0.987D-05-0.196D-02-0.718D-03 0.118D-01-0.721D-01 0.164D+00 Coeff: -0.768D-01 0.976D+00 Gap= 0.013 Goal= None Shift= 0.000 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=9.02D-09 MaxDP=2.09D-07 DE=-2.16D-09 OVMax= 1.29D-06 SCF Done: E(UB-LYP) = -0.937644873052 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0877 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.620772830983D-01 PE=-2.182926204783D+00 EE= 2.275636931657D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:06:43 2021, MaxMem= 33554432 cpu: 1.3 (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 0.12379210D+02 **** Warning!!: The smallest alpha delta epsilon is 0.13360449D-01 **** Warning!!: The largest beta MO coefficient is 0.12379210D+02 **** Warning!!: The smallest beta delta epsilon is 0.13360449D-01 Leave Link 801 at Wed Jan 20 14:06:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.441404323817210 Root 2 : 9.619286151215730 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.441327877882137 Change is -0.000076445935073 Root 2 : 9.619170562691213 Change is -0.000115588524517 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 2.214 Y2= 1.214 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.8065 3.2636 0.1952 2 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 -0.1556 0.0242 0.1800 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -1.0001 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.2812 0.2812 0.1875 2 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: 1.000-?Sym 2.4413 eV 507.86 nm f=0.1952 =0.000 1A -> 2A 1.05011 1B -> 2B 1.05011 1A <- 2A -0.77789 1B <- 2B -0.77789 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.847927720466 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.6192 eV 128.89 nm f=0.0000 =2.000 1A -> 3A 0.70715 1B -> 3B -0.70715 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:06:44 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 59 6.519555 Leave Link 108 at Wed Jan 20 14:06:45 2021, 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 Wed Jan 20 14:06:45 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:06:45 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:06:45 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:06:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:06:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 479193 trying DSYEV. Harris En=-0.939137897174257 Leave Link 401 at Wed Jan 20 14:06:45 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.936812527441456 DIIS: error= 2.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.936812527441456 IErMin= 1 ErrMin= 2.27D-04 ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 1.85D-06 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= 1.347 Goal= None Shift= 0.000 Gap= 1.347 Goal= None Shift= 0.000 RMSDP=3.59D-05 MaxDP=4.89D-04 OVMax= 6.11D-04 Cycle 2 Pass 0 IDiag 1: E=-0.936812944837065 Delta-E= -0.000000417396 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.936812944837065 IErMin= 2 ErrMin= 3.42D-05 ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 1.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-01 0.956D+00 Coeff: 0.443D-01 0.956D+00 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=7.76D-05 DE=-4.17D-07 OVMax= 1.40D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.936808821992795 Delta-E= 0.000004122844 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.936808821992795 IErMin= 1 ErrMin= 1.93D-04 ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.06D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.012 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 106 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV. Gap= 0.012 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=7.76D-05 DE= 4.12D-06 OVMax= 1.01D-03 Cycle 4 Pass 1 IDiag 1: E=-0.936807629345464 Delta-E= 0.000001192647 Rises=F Damp=F DIIS: error= 3.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin=-0.936808821992795 IErMin= 1 ErrMin= 1.93D-04 ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 1.06D-06 IDIUse=3 WtCom= 3.52D-01 WtEn= 6.48D-01 Coeff-Com: 0.661D+00 0.339D+00 Coeff-En: 0.941D+00 0.592D-01 Coeff: 0.842D+00 0.158D+00 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=6.71D-05 MaxDP=1.41D-03 DE= 1.19D-06 OVMax= 8.58D-03 Cycle 5 Pass 1 IDiag 1: E=-0.936728072895647 Delta-E= 0.000079556450 Rises=F Damp=F DIIS: error= 2.64D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin=-0.936808821992795 IErMin= 1 ErrMin= 1.93D-04 ErrMax= 2.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 1.06D-06 IDIUse=3 WtCom= 1.63D-01 WtEn= 8.37D-01 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.174D-01 0.902D+00 0.116D+00 Coeff-En: 0.000D+00 0.893D+00 0.107D+00 Coeff: -0.174D-01 0.902D+00 0.116D+00 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=5.95D-05 MaxDP=1.26D-03 DE= 7.96D-05 OVMax= 7.62D-03 Cycle 6 Pass 1 IDiag 1: E=-0.936808959106037 Delta-E= -0.000080886210 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.936808959106037 IErMin= 4 ErrMin= 2.47D-06 ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-03-0.595D-02-0.132D-03 0.101D+01 Coeff: -0.699D-03-0.595D-02-0.132D-03 0.101D+01 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=9.95D-07 MaxDP=2.14D-05 DE=-8.09D-05 OVMax= 1.32D-04 Cycle 7 Pass 1 IDiag 1: E=-0.936808964321565 Delta-E= -0.000000005216 Rises=F Damp=F DIIS: error= 9.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.936808964321565 IErMin= 4 ErrMin= 2.47D-06 ErrMax= 9.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 6.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-03-0.208D-01-0.197D-02 0.112D+01-0.933D-01 Coeff: -0.500D-03-0.208D-01-0.197D-02 0.112D+01-0.933D-01 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.22D-05 DE=-5.22D-09 OVMax= 1.37D-04 Cycle 8 Pass 1 IDiag 1: E=-0.936808959102126 Delta-E= 0.000000005219 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin=-0.936808964321565 IErMin= 6 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-13 BMatP= 6.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-04-0.309D-02-0.376D-03 0.501D-01-0.182D-01 0.972D+00 Coeff: 0.222D-04-0.309D-02-0.376D-03 0.501D-01-0.182D-01 0.972D+00 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=3.43D-07 DE= 5.22D-09 OVMax= 2.08D-06 Cycle 9 Pass 1 IDiag 1: E=-0.936808959101059 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.26D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin=-0.936808964321565 IErMin= 7 ErrMin= 5.26D-09 ErrMax= 5.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-16 BMatP= 4.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-06 0.458D-04 0.314D-05-0.123D-02 0.162D-03-0.411D-02 Coeff-Com: 0.101D+01 Coeff: -0.308D-06 0.458D-04 0.314D-05-0.123D-02 0.162D-03-0.411D-02 Coeff: 0.101D+01 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=1.25D-10 MaxDP=2.64D-09 DE= 1.07D-12 OVMax= 1.55D-08 SCF Done: E(UB-LYP) = -0.936808959101 A.U. after 9 cycles NFock= 9 Conv=0.12D-09 -V/T= 2.0841 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.641296700342D-01 PE=-2.179438673194D+00 EE= 2.251153459170D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:06:47 2021, MaxMem= 33554432 cpu: 1.2 (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 0.12373766D+02 **** Warning!!: The smallest alpha delta epsilon is 0.12483083D-01 **** Warning!!: The largest beta MO coefficient is 0.12373766D+02 **** Warning!!: The smallest beta delta epsilon is 0.12483083D-01 Leave Link 801 at Wed Jan 20 14:06:47 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.364637769901239 Root 2 : 9.587037626896532 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.364561486413769 Change is -0.000076283487470 Root 2 : 9.586922517038259 Change is -0.000115109858274 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 2.274 Y2= 1.274 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.7978 3.2321 0.1872 2 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 -0.1496 0.0224 0.1717 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.9754 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.2690 0.2690 0.1793 2 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: 1.000-?Sym 2.3646 eV 524.34 nm f=0.1872 =0.000 1A -> 2A 1.06443 1B -> 2B 1.06443 1A <- 2A -0.79702 1B <- 2B -0.79702 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.849912919615 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.5869 eV 129.33 nm f=0.0000 =2.000 1A -> 3A 0.70717 1B -> 3B -0.70717 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:06:48 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 60 6.614041 Leave Link 108 at Wed Jan 20 14:06:48 2021, 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 Wed Jan 20 14:06:48 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:06:48 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:06:48 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:06:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:06:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.938337851538703 Leave Link 401 at Wed Jan 20 14:06:49 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.936026803877048 DIIS: error= 1.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.936026803877048 IErMin= 1 ErrMin= 1.97D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 1.53D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.344 Goal= None Shift= 0.000 Gap= 1.344 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=4.31D-04 OVMax= 5.82D-04 Cycle 2 Pass 0 IDiag 1: E=-0.936027161349312 Delta-E= -0.000000357472 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.936027161349312 IErMin= 2 ErrMin= 3.27D-05 ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-01 0.950D+00 Coeff: 0.496D-01 0.950D+00 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=7.17D-05 DE=-3.57D-07 OVMax= 1.33D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.936025542671753 Delta-E= 0.000001618678 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.936025542671753 IErMin= 1 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-07 BMatP= 8.37D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=7.17D-05 DE= 1.62D-06 OVMax= 1.67D-04 Cycle 4 Pass 1 IDiag 1: E=-0.936025646829301 Delta-E= -0.000000104158 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.936025646829301 IErMin= 2 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 8.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.101D+01 Coeff: -0.129D-01 0.101D+01 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=4.42D-04 DE=-1.04D-07 OVMax= 2.66D-03 Cycle 5 Pass 1 IDiag 1: E=-0.936016032226225 Delta-E= 0.000009614603 Rises=F Damp=F DIIS: error= 9.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.936025646829301 IErMin= 2 ErrMin= 1.52D-05 ErrMax= 9.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 5.22D-09 IDIUse=3 WtCom= 2.49D-01 WtEn= 7.51D-01 Coeff-Com: -0.180D-01 0.100D+01 0.168D-01 Coeff-En: 0.000D+00 0.992D+00 0.826D-02 Coeff: -0.448D-02 0.994D+00 0.104D-01 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=2.73D-04 DE= 9.61D-06 OVMax= 1.65D-03 Cycle 6 Pass 1 IDiag 1: E=-0.936024344367894 Delta-E= -0.000008312142 Rises=F Damp=F DIIS: error= 3.36D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin=-0.936025646829301 IErMin= 2 ErrMin= 1.52D-05 ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 5.22D-09 IDIUse=3 WtCom= 3.53D-01 WtEn= 6.47D-01 Coeff-Com: -0.434D-03-0.414D-01-0.609D+00 0.165D+01 Coeff-En: 0.000D+00 0.964D+00 0.000D+00 0.357D-01 Coeff: -0.153D-03 0.609D+00-0.215D+00 0.606D+00 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=5.22D-06 MaxDP=1.10D-04 DE=-8.31D-06 OVMax= 6.68D-04 Cycle 7 Pass 1 IDiag 1: E=-0.936025526386933 Delta-E= -0.000001182019 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin=-0.936025646829301 IErMin= 2 ErrMin= 1.52D-05 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 5.22D-09 IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01 Coeff-Com: -0.194D-03-0.212D-01-0.789D-02-0.427D+00 0.146D+01 Coeff-En: 0.000D+00 0.877D+00 0.000D+00 0.000D+00 0.123D+00 Coeff: -0.960D-04 0.432D+00-0.391D-02-0.212D+00 0.784D+00 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=3.97D-05 DE=-1.18D-06 OVMax= 2.40D-04 Cycle 8 Pass 1 IDiag 1: E=-0.936025644667827 Delta-E= -0.000000118281 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin=-0.936025646829301 IErMin= 2 ErrMin= 1.52D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-09 BMatP= 5.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03-0.215D-01-0.463D-02-0.473D+00 0.160D+01-0.976D-01 Coeff: -0.195D-03-0.215D-01-0.463D-02-0.473D+00 0.160D+01-0.976D-01 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=1.02D-05 DE=-1.18D-07 OVMax= 6.02D-05 Cycle 9 Pass 1 IDiag 1: E=-0.936025649648085 Delta-E= -0.000000004980 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.936025649648085 IErMin= 7 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-13 BMatP= 5.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-04-0.338D-02 0.289D-01-0.425D+00 0.131D+01-0.930D+00 Coeff-Com: 0.102D+01 Coeff: 0.125D-04-0.338D-02 0.289D-01-0.425D+00 0.131D+01-0.930D+00 Coeff: 0.102D+01 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=4.75D-07 DE=-4.98D-09 OVMax= 2.67D-06 Cycle 10 Pass 1 IDiag 1: E=-0.936025649646023 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin=-0.936025649648085 IErMin= 8 ErrMin= 2.18D-08 ErrMax= 2.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-15 BMatP= 8.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-05 0.119D-03 0.105D-02-0.115D-01 0.341D-01-0.289D-01 Coeff-Com: -0.415D-01 0.105D+01 Coeff: -0.141D-05 0.119D-03 0.105D-02-0.115D-01 0.341D-01-0.289D-01 Coeff: -0.415D-01 0.105D+01 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=1.53D-09 MaxDP=3.73D-08 DE= 2.06D-12 OVMax= 2.17D-07 SCF Done: E(UB-LYP) = -0.936025649646 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0807 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.661145297709D-01 PE=-2.176077142335D+00 EE= 2.227434747495D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:06:51 2021, MaxMem= 33554432 cpu: 1.3 (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 0.12368063D+02 **** Warning!!: The smallest alpha delta epsilon is 0.11662591D-01 **** Warning!!: The largest beta MO coefficient is 0.12368063D+02 **** Warning!!: The smallest beta delta epsilon is 0.11662591D-01 Leave Link 801 at Wed Jan 20 14:06:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.290106437604121 Root 2 : 9.557661386503321 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.290030204847273 Change is -0.000076232756848 Root 2 : 9.557553455647779 Change is -0.000107930855542 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 2.337 Y2= 1.337 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.7888 3.2000 0.1795 2 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 -0.1437 0.0207 0.1637 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.9507 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.2571 0.2571 0.1714 2 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: 1.000-?Sym 2.2900 eV 541.41 nm f=0.1795 =0.000 1A -> 2A 1.07908 1B -> 2B 1.07908 1A <- 2A -0.81640 1B <- 2B -0.81640 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.851868584478 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.5576 eV 129.72 nm f=0.0000 =2.000 1A -> 3A 0.70717 1B -> 3B -0.70717 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:06:52 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 61 6.708528 Leave Link 108 at Wed Jan 20 14:06:52 2021, 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 Wed Jan 20 14:06:52 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:06:52 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:06:52 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:06:52 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:06:52 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.937586603710148 Leave Link 401 at Wed Jan 20 14:06:53 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.935289848225262 DIIS: error= 1.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.935289848225262 IErMin= 1 ErrMin= 1.65D-04 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 1.22D-06 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= 1.341 Goal= None Shift= 0.000 Gap= 1.341 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=3.70D-04 OVMax= 5.53D-04 Cycle 2 Pass 0 IDiag 1: E=-0.935290153001886 Delta-E= -0.000000304777 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.935290153001886 IErMin= 2 ErrMin= 3.11D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-01 0.943D+00 Coeff: 0.569D-01 0.943D+00 Gap= 0.011 Goal= None Shift= 0.000 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=6.88D-05 DE=-3.05D-07 OVMax= 1.25D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.935291713170819 Delta-E= -0.000001560169 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.935291713170819 IErMin= 1 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-07 BMatP= 6.25D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.011 Goal= None Shift= 0.000 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=6.88D-05 DE=-1.56D-06 OVMax= 2.21D-04 Cycle 4 Pass 1 IDiag 1: E=-0.935291755246017 Delta-E= -0.000000042075 Rises=F Damp=F DIIS: error= 5.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.935291755246017 IErMin= 2 ErrMin= 5.85D-05 ErrMax= 5.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-08 BMatP= 6.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.779D-01 0.922D+00 Coeff: 0.779D-01 0.922D+00 Gap= 0.011 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV. Gap= 0.011 Goal= None Shift= 0.000 RMSDP=7.75D-05 MaxDP=1.65D-03 DE=-4.21D-08 OVMax= 9.95D-03 Cycle 5 Pass 1 IDiag 1: E=-0.935157753418992 Delta-E= 0.000134001827 Rises=F Damp=F DIIS: error= 3.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.935291755246017 IErMin= 2 ErrMin= 5.85D-05 ErrMax= 3.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 6.28D-08 IDIUse=3 WtCom= 1.46D-01 WtEn= 8.54D-01 Coeff-Com: -0.184D-01 0.100D+01 0.171D-01 Coeff-En: 0.000D+00 0.991D+00 0.919D-02 Coeff: -0.268D-02 0.992D+00 0.104D-01 Gap= 0.011 Goal= None Shift= 0.000 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=4.42D-05 MaxDP=9.39D-04 DE= 1.34D-04 OVMax= 5.67D-03 Cycle 6 Pass 1 IDiag 1: E=-0.935268165415777 Delta-E= -0.000110411997 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin=-0.935291755246017 IErMin= 2 ErrMin= 5.85D-05 ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 6.28D-08 IDIUse=3 WtCom= 2.09D-01 WtEn= 7.91D-01 Coeff-Com: -0.144D-01 0.780D+00-0.147D+00 0.381D+00 Coeff-En: 0.000D+00 0.968D+00 0.000D+00 0.319D-01 Coeff: -0.301D-02 0.929D+00-0.306D-01 0.105D+00 Gap= 0.011 Goal= None Shift= 0.000 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=4.28D-04 DE=-1.10D-04 OVMax= 2.58D-03 Cycle 7 Pass 1 IDiag 1: E=-0.935288386664550 Delta-E= -0.000020221249 Rises=F Damp=F DIIS: error= 5.51D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin=-0.935291755246017 IErMin= 2 ErrMin= 5.85D-05 ErrMax= 5.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-06 BMatP= 6.28D-08 IDIUse=3 WtCom= 2.99D-01 WtEn= 7.01D-01 Coeff-Com: -0.137D-01 0.735D+00-0.989D-01 0.197D+00 0.180D+00 Coeff-En: 0.000D+00 0.910D+00 0.000D+00 0.000D+00 0.905D-01 Coeff: -0.409D-02 0.858D+00-0.296D-01 0.589D-01 0.117D+00 Gap= 0.011 Goal= None Shift= 0.000 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=8.42D-06 MaxDP=1.96D-04 DE=-2.02D-05 OVMax= 1.19D-03 Cycle 8 Pass 1 IDiag 1: E=-0.935291476106295 Delta-E= -0.000003089442 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin=-0.935291755246017 IErMin= 2 ErrMin= 5.85D-05 ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-07 BMatP= 6.28D-08 IDIUse=3 WtCom= 4.24D-01 WtEn= 5.76D-01 Coeff-Com: -0.349D-03-0.567D-01 0.247D+00-0.211D+01 0.449D+01-0.157D+01 Coeff-En: 0.000D+00 0.743D+00 0.000D+00 0.000D+00 0.000D+00 0.257D+00 Coeff: -0.148D-03 0.404D+00 0.105D+00-0.896D+00 0.191D+01-0.518D+00 Gap= 0.011 Goal= None Shift= 0.000 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=1.23D-04 DE=-3.09D-06 OVMax= 7.47D-04 Cycle 9 Pass 1 IDiag 1: E=-0.935291844788362 Delta-E= -0.000000368682 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.935291844788362 IErMin= 7 ErrMin= 4.31D-05 ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 6.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 7 BigCof= 15.40 CofMax= 10.00 Det=-9.52D-15 Inversion failed. Reducing to 6 matrices. Coeff-Com: -0.547D-03-0.488D-01 0.419D-01-0.144D+01 0.413D+01-0.168D+01 Coeff: -0.547D-03-0.488D-01 0.419D-01-0.144D+01 0.413D+01-0.168D+01 Gap= 0.011 Goal= None Shift= 0.000 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=7.75D-05 DE=-3.69D-07 OVMax= 4.73D-04 Cycle 10 Pass 1 IDiag 1: E=-0.935291794457148 Delta-E= 0.000000050331 Rises=F Damp=F DIIS: error= 9.94D-08 at cycle 8 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin=-0.935291844788362 IErMin= 7 ErrMin= 9.94D-08 ErrMax= 9.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-04-0.567D-02 0.120D-01-0.117D+00 0.265D+00-0.105D+00 Coeff-Com: 0.951D+00 Coeff: 0.153D-04-0.567D-02 0.120D-01-0.117D+00 0.265D+00-0.105D+00 Coeff: 0.951D+00 Gap= 0.011 Goal= None Shift= 0.000 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=6.78D-09 MaxDP=2.25D-07 DE= 5.03D-08 OVMax= 9.46D-07 Cycle 11 Pass 1 IDiag 1: E=-0.935291794457033 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 9 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin=-0.935291844788362 IErMin= 8 ErrMin= 1.78D-08 ErrMax= 1.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-15 BMatP= 1.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-05 0.112D-02-0.241D-02 0.226D-01-0.502D-01 0.199D-01 Coeff-Com: -0.197D+00 0.121D+01 Coeff: -0.443D-05 0.112D-02-0.241D-02 0.226D-01-0.502D-01 0.199D-01 Coeff: -0.197D+00 0.121D+01 Gap= 0.011 Goal= None Shift= 0.000 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=5.58D-10 MaxDP=1.77D-08 DE= 1.14D-13 OVMax= 6.45D-08 SCF Done: E(UB-LYP) = -0.935291794457 A.U. after 11 cycles NFock= 11 Conv=0.56D-09 -V/T= 2.0775 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.680317776467D-01 PE=-2.172832536152D+00 EE= 2.204449616287D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:06:54 2021, MaxMem= 33554432 cpu: 1.4 (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 0.12362357D+02 **** Warning!!: The smallest alpha delta epsilon is 0.10895293D-01 **** Warning!!: The largest beta MO coefficient is 0.12362357D+02 **** Warning!!: The smallest beta delta epsilon is 0.10895293D-01 Leave Link 801 at Wed Jan 20 14:06:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.217749994338961 Root 2 : 9.531133609453390 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.217673781944586 Change is -0.000076212394375 Root 2 : 9.531028124522773 Change is -0.000105484930617 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 2.402 Y2= 1.402 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.7796 3.1672 0.1721 2 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 -0.1380 0.0191 0.1559 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.9260 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.2456 0.2456 0.1638 2 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: 1.000-?Sym 2.2177 eV 559.07 nm f=0.1721 =0.000 1A -> 2A 1.09407 1B -> 2B 1.09407 1A <- 2A -0.83604 1B <- 2B -0.83604 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.853793779019 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.5310 eV 130.08 nm f=0.0000 =2.000 1A -> 3A 0.70716 1B -> 3B -0.70716 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:06:56 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 62 6.803014 Leave Link 108 at Wed Jan 20 14:06:56 2021, 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 Wed Jan 20 14:06:56 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:06:56 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:06:56 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:06:56 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:06:56 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.936883298128301 Leave Link 401 at Wed Jan 20 14:06:57 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.934599592386822 DIIS: error= 1.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.934599592386822 IErMin= 1 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 1.02D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.339 Goal= None Shift= 0.000 Gap= 1.339 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=3.25D-04 OVMax= 5.24D-04 Cycle 2 Pass 0 IDiag 1: E=-0.934599857342587 Delta-E= -0.000000264956 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.934599857342587 IErMin= 2 ErrMin= 2.95D-05 ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-01 0.939D+00 Coeff: 0.612D-01 0.939D+00 Gap= 0.010 Goal= None Shift= 0.000 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=7.29D-05 DE=-2.65D-07 OVMax= 1.28D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.934604347704018 Delta-E= -0.000004490361 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.934604347704018 IErMin= 1 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-07 BMatP= 5.05D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.010 Goal= None Shift= 0.000 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=7.29D-05 DE=-4.49D-06 OVMax= 3.35D-03 Cycle 4 Pass 1 IDiag 1: E=-0.934589038781140 Delta-E= 0.000015308923 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin=-0.934604347704018 IErMin= 1 ErrMin= 1.13D-04 ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 5.05D-07 IDIUse=3 WtCom= 2.27D-01 WtEn= 7.73D-01 Coeff-Com: 0.967D+00 0.332D-01 Coeff-En: 0.991D+00 0.939D-02 Coeff: 0.985D+00 0.148D-01 Gap= 0.010 Goal= None Shift= 0.000 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=5.63D-04 DE= 1.53D-05 OVMax= 3.39D-03 Cycle 5 Pass 1 IDiag 1: E=-0.934604405327900 Delta-E= -0.000015366547 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.934604405327900 IErMin= 3 ErrMin= 3.18D-05 ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 5.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.268D-01 0.991D+00 Coeff: -0.182D-01 0.268D-01 0.991D+00 Gap= 0.010 Goal= None Shift= 0.000 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=7.20D-07 MaxDP=1.81D-05 DE=-1.54D-05 OVMax= 1.05D-04 Cycle 6 Pass 1 IDiag 1: E=-0.934604416947162 Delta-E= -0.000000011619 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.934604416947162 IErMin= 4 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.100D-02 0.363D-01 0.964D+00 Coeff: -0.128D-02 0.100D-02 0.363D-01 0.964D+00 Gap= 0.010 Goal= None Shift= 0.000 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=3.31D-05 DE=-1.16D-08 OVMax= 2.00D-04 Cycle 7 Pass 1 IDiag 1: E=-0.934604429578653 Delta-E= -0.000000012631 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.934604429578653 IErMin= 4 ErrMin= 1.13D-06 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-09 BMatP= 2.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03-0.862D-03-0.328D-01 0.111D+01-0.802D-01 Coeff: -0.112D-03-0.862D-03-0.328D-01 0.111D+01-0.802D-01 Gap= 0.010 Goal= None Shift= 0.000 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=3.53D-05 DE=-1.26D-08 OVMax= 2.15D-04 Cycle 8 Pass 1 IDiag 1: E=-0.934604416881117 Delta-E= 0.000000012698 Rises=F Damp=F DIIS: error= 4.50D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin=-0.934604429578653 IErMin= 6 ErrMin= 4.50D-08 ErrMax= 4.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-14 BMatP= 2.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-04-0.142D-03-0.498D-02 0.113D+00-0.101D-01 0.902D+00 Coeff: 0.195D-04-0.142D-03-0.498D-02 0.113D+00-0.101D-01 0.902D+00 Gap= 0.010 Goal= None Shift= 0.000 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=1.40D-07 DE= 1.27D-08 OVMax= 5.14D-07 Cycle 9 Pass 1 IDiag 1: E=-0.934604416881070 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.00D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin=-0.934604429578653 IErMin= 7 ErrMin= 3.00D-09 ErrMax= 3.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-16 BMatP= 4.06D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-05-0.932D-05-0.341D-03 0.441D-02-0.554D-03 0.110D+00 Coeff-Com: 0.886D+00 Coeff: 0.328D-05-0.932D-05-0.341D-03 0.441D-02-0.554D-03 0.110D+00 Coeff: 0.886D+00 Gap= 0.010 Goal= None Shift= 0.000 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.49D-10 MaxDP=6.60D-09 DE= 4.73D-14 OVMax= 1.20D-08 SCF Done: E(UB-LYP) = -0.934604416881 A.U. after 9 cycles NFock= 9 Conv=0.25D-09 -V/T= 2.0744 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.698815175935D-01 PE=-2.169696397131D+00 EE= 2.182167936034D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:06:59 2021, MaxMem= 33554432 cpu: 1.1 (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 0.12356857D+02 **** Warning!!: The smallest alpha delta epsilon is 0.10177786D-01 **** Warning!!: The largest beta MO coefficient is 0.12356857D+02 **** Warning!!: The smallest beta delta epsilon is 0.10177786D-01 Leave Link 801 at Wed Jan 20 14:06:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.147507293055909 Root 2 : 9.507406537558470 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.147431103681804 Change is -0.000076189374105 Root 2 : 9.507291401952424 Change is -0.000115135606046 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 2.469 Y2= 1.469 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.7702 3.1337 0.1649 2 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 -0.1325 0.0176 0.1483 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.9014 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.2345 0.2345 0.1564 2 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: 1.000-?Sym 2.1474 eV 577.36 nm f=0.1649 =0.000 1A -> 2A 1.10941 1B -> 2B 1.10940 1A <- 2A -0.85594 1B <- 2B -0.85594 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.855687772484 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.5073 eV 130.41 nm f=0.0000 =2.000 1A -> 3A 0.70715 1B -> 3B -0.70715 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:07:01 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 63 6.897500 Leave Link 108 at Wed Jan 20 14:07:01 2021, 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 Wed Jan 20 14:07:01 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:07:01 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:07:02 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:07:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:07:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.936225538976890 Leave Link 401 at Wed Jan 20 14:07:02 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.933953979866974 DIIS: error= 1.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.933953979866974 IErMin= 1 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-07 BMatP= 9.37D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.337 Goal= None Shift= 0.000 Gap= 1.337 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=3.04D-04 OVMax= 4.96D-04 Cycle 2 Pass 0 IDiag 1: E=-0.933954217179334 Delta-E= -0.000000237312 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.933954217179334 IErMin= 2 ErrMin= 2.78D-05 ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 9.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-01 0.942D+00 Coeff: 0.582D-01 0.942D+00 Gap= 0.010 Goal= None Shift= 0.000 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=6.16D-05 DE=-2.37D-07 OVMax= 1.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.933960648675278 Delta-E= -0.000006431496 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.933960648675278 IErMin= 1 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-07 BMatP= 4.73D-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= 0.010 Goal= None Shift= 0.000 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=6.16D-05 DE=-6.43D-06 OVMax= 1.24D-04 Cycle 4 Pass 1 IDiag 1: E=-0.933960705249860 Delta-E= -0.000000056575 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.933960705249860 IErMin= 2 ErrMin= 1.87D-05 ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-09 BMatP= 4.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02 0.100D+01 Coeff: -0.352D-02 0.100D+01 Gap= 0.010 Goal= None Shift= 0.000 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=3.10D-05 MaxDP=6.61D-04 DE=-5.66D-08 OVMax= 3.96D-03 Cycle 5 Pass 1 IDiag 1: E=-0.933938975702938 Delta-E= 0.000021729547 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.933960705249860 IErMin= 2 ErrMin= 1.87D-05 ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-05 BMatP= 6.83D-09 IDIUse=3 WtCom= 2.12D-01 WtEn= 7.88D-01 Coeff-Com: -0.175D-01 0.100D+01 0.136D-01 Coeff-En: 0.000D+00 0.993D+00 0.674D-02 Coeff: -0.372D-02 0.996D+00 0.820D-02 Gap= 0.010 Goal= None Shift= 0.000 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=3.98D-04 DE= 2.17D-05 OVMax= 2.39D-03 Cycle 6 Pass 1 IDiag 1: E=-0.933957429543324 Delta-E= -0.000018453840 Rises=F Damp=F DIIS: error= 5.36D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin=-0.933960705249860 IErMin= 2 ErrMin= 1.87D-05 ErrMax= 5.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-06 BMatP= 6.83D-09 IDIUse=3 WtCom= 3.02D-01 WtEn= 6.98D-01 Coeff-Com: -0.128D-02 0.305D-01-0.616D+00 0.159D+01 Coeff-En: 0.000D+00 0.973D+00 0.000D+00 0.273D-01 Coeff: -0.387D-03 0.688D+00-0.186D+00 0.498D+00 Gap= 0.010 Goal= None Shift= 0.000 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=7.87D-06 MaxDP=1.68D-04 DE=-1.85D-05 OVMax= 1.01D-03 Cycle 7 Pass 1 IDiag 1: E=-0.933960336015624 Delta-E= -0.000002906472 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin=-0.933960705249860 IErMin= 2 ErrMin= 1.87D-05 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-07 BMatP= 6.83D-09 IDIUse=3 WtCom= 4.26D-01 WtEn= 5.74D-01 Coeff-Com: -0.728D-04-0.273D-01 0.482D-04-0.525D+00 0.155D+01 Coeff-En: 0.000D+00 0.912D+00 0.000D+00 0.000D+00 0.881D-01 Coeff: -0.310D-04 0.511D+00 0.205D-04-0.224D+00 0.712D+00 Gap= 0.010 Goal= None Shift= 0.000 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=6.65D-05 DE=-2.91D-06 OVMax= 3.98D-04 Cycle 8 Pass 1 IDiag 1: E=-0.933960685091587 Delta-E= -0.000000349076 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin=-0.933960705249860 IErMin= 2 ErrMin= 1.87D-05 ErrMax= 4.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 6.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-04-0.293D-01 0.161D-01-0.640D+00 0.181D+01-0.160D+00 Coeff: -0.477D-04-0.293D-01 0.161D-01-0.640D+00 0.181D+01-0.160D+00 Gap= 0.010 Goal= None Shift= 0.000 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.47D-05 DE=-3.49D-07 OVMax= 1.48D-04 Cycle 9 Pass 1 IDiag 1: E=-0.933960709274831 Delta-E= -0.000000024183 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.933960709274831 IErMin= 7 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 6.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-05-0.193D-02 0.846D-02-0.821D-01 0.200D+00-0.834D-01 Coeff-Com: 0.959D+00 Coeff: -0.108D-05-0.193D-02 0.846D-02-0.821D-01 0.200D+00-0.834D-01 Coeff: 0.959D+00 Gap= 0.010 Goal= None Shift= 0.000 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=9.98D-09 MaxDP=2.65D-07 DE=-2.42D-08 OVMax= 1.43D-06 SCF Done: E(UB-LYP) = -0.933960709275 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0715 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.716641052421D-01 PE=-2.166660948690D+00 EE= 2.160560770254D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:07:04 2021, MaxMem= 33554432 cpu: 1.1 (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 0.12351730D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95068833D-02 **** Warning!!: The largest beta MO coefficient is 0.12351730D+02 **** Warning!!: The smallest beta delta epsilon is 0.95068832D-02 Leave Link 801 at Wed Jan 20 14:07:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.079320291276187 Root 2 : 9.486402088850248 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.079244197777235 Change is -0.000076093498953 Root 2 : 9.486259377743190 Change is -0.000142711107057 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 2.539 Y2= 1.539 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.7606 3.0998 0.1579 2 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 -0.1271 0.0162 0.1410 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.8768 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.2238 0.2238 0.1492 2 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: 1.000-?Sym 2.0792 eV 596.29 nm f=0.1579 =0.000 1A -> 2A 1.12508 1B -> 2B 1.12508 1A <- 2A -0.87610 1B <- 2B -0.87610 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.857549887670 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.4863 eV 130.70 nm f=0.0000 =2.000 1A -> 3A 0.70713 1B -> 3B -0.70713 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:07:05 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 64 6.991987 Leave Link 108 at Wed Jan 20 14:07:06 2021, 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 Wed Jan 20 14:07:06 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:07:06 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:07:06 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:07:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:07:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.935610280538435 Leave Link 401 at Wed Jan 20 14:07:07 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.933350778009274 DIIS: error= 1.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.933350778009274 IErMin= 1 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-07 BMatP= 9.59D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.336 Goal= None Shift= 0.000 Gap= 1.336 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=3.04D-04 OVMax= 4.67D-04 Cycle 2 Pass 0 IDiag 1: E=-0.933350996522095 Delta-E= -0.000000218513 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.933350996522095 IErMin= 2 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 9.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-01 0.952D+00 Coeff: 0.482D-01 0.952D+00 Gap= 0.009 Goal= None Shift= 0.000 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=9.27D-05 DE=-2.19D-07 OVMax= 2.32D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.933357902801655 Delta-E= -0.000006906280 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.933357902801655 IErMin= 1 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-07 BMatP= 6.23D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.009 Goal= None Shift= 0.000 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=9.27D-05 DE=-6.91D-06 OVMax= 1.62D-02 Cycle 4 Pass 1 IDiag 1: E=-0.932992349474750 Delta-E= 0.000365553327 Rises=F Damp=F DIIS: error= 5.67D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin=-0.933357902801655 IErMin= 1 ErrMin= 1.12D-04 ErrMax= 5.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-04 BMatP= 6.23D-07 IDIUse=3 WtCom= 1.17D-01 WtEn= 8.83D-01 Coeff-Com: 0.987D+00 0.133D-01 Coeff-En: 0.994D+00 0.638D-02 Coeff: 0.993D+00 0.720D-02 Gap= 0.009 Goal= None Shift= 0.000 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=7.22D-05 MaxDP=1.55D-03 DE= 3.66D-04 OVMax= 9.24D-03 Cycle 5 Pass 1 IDiag 1: E=-0.933292622631360 Delta-E= -0.000300273157 Rises=F Damp=F DIIS: error= 2.40D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin=-0.933357902801655 IErMin= 1 ErrMin= 1.12D-04 ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 6.23D-07 IDIUse=3 WtCom= 1.69D-01 WtEn= 8.31D-01 Coeff-Com: 0.645D-02-0.728D+00 0.172D+01 Coeff-En: 0.977D+00 0.000D+00 0.235D-01 Coeff: 0.812D+00-0.123D+00 0.311D+00 Gap= 0.009 Goal= None Shift= 0.000 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=3.28D-05 MaxDP=7.20D-04 DE=-3.00D-04 OVMax= 4.30D-03 Cycle 6 Pass 1 IDiag 1: E=-0.933348608401194 Delta-E= -0.000055985770 Rises=F Damp=F DIIS: error= 9.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin=-0.933357902801655 IErMin= 1 ErrMin= 1.12D-04 ErrMax= 9.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 6.23D-07 IDIUse=3 WtCom= 2.48D-01 WtEn= 7.52D-01 Coeff-Com: -0.542D-02-0.142D+00-0.161D+00 0.131D+01 Coeff-En: 0.930D+00 0.000D+00 0.000D+00 0.704D-01 Coeff: 0.698D+00-0.352D-01-0.398D-01 0.377D+00 Gap= 0.009 Goal= None Shift= 0.000 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=4.71D-04 DE=-5.60D-05 OVMax= 2.82D-03 Cycle 7 Pass 1 IDiag 1: E=-0.933357941342348 Delta-E= -0.000009332941 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.933357941342348 IErMin= 1 ErrMin= 1.12D-04 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-07 BMatP= 6.23D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: -0.121D-01 0.136D+00-0.124D+01 0.248D+01-0.365D+00 Coeff-En: 0.448D+00 0.000D+00 0.000D+00 0.000D+00 0.552D+00 Coeff: -0.112D-01 0.136D+00-0.124D+01 0.248D+01-0.363D+00 Gap= 0.009 Goal= None Shift= 0.000 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=2.13D-04 DE=-9.33D-06 OVMax= 1.29D-03 Cycle 8 Pass 1 IDiag 1: E=-0.933358019417912 Delta-E= -0.000000078076 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.933358019417912 IErMin= 6 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-09 BMatP= 4.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-04-0.226D-02 0.332D-01-0.491D-01-0.151D-01 0.103D+01 Coeff: -0.750D-04-0.226D-02 0.332D-01-0.491D-01-0.151D-01 0.103D+01 Gap= 0.009 Goal= None Shift= 0.000 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=1.21D-05 DE=-7.81D-08 OVMax= 7.18D-05 Cycle 9 Pass 1 IDiag 1: E=-0.933358023527858 Delta-E= -0.000000004110 Rises=F Damp=F DIIS: error= 1.96D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.933358023527858 IErMin= 7 ErrMin= 1.96D-08 ErrMax= 1.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-15 BMatP= 6.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04-0.558D-03 0.352D-02-0.564D-02 0.798D-03 0.139D-01 Coeff-Com: 0.988D+00 Coeff: 0.168D-04-0.558D-03 0.352D-02-0.564D-02 0.798D-03 0.139D-01 Coeff: 0.988D+00 Gap= 0.009 Goal= None Shift= 0.000 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=2.51D-09 MaxDP=8.01D-08 DE=-4.11D-09 OVMax= 4.19D-07 SCF Done: E(UB-LYP) = -0.933358023528 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0687 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.733801847196D-01 PE=-2.163719172499D+00 EE= 2.139600970653D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:07:09 2021, MaxMem= 33554432 cpu: 1.1 (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 0.12347097D+02 **** Warning!!: The smallest alpha delta epsilon is 0.88795829D-02 **** Warning!!: The largest beta MO coefficient is 0.12347096D+02 **** Warning!!: The smallest beta delta epsilon is 0.88795825D-02 Leave Link 801 at Wed Jan 20 14:07:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.013133288429613 Root 2 : 9.468006414725368 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001158157362390 Excitation Energies [eV] at current iteration: Root 1 : 2.013057459286090 Change is -0.000075829143523 Root 2 : 9.467813386509212 Change is -0.000193028216155 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002774306674859 Excitation Energies [eV] at current iteration: Root 1 : 2.013057459286090 Change is 0.000000000000000 Root 2 : 9.467450301334141 Change is -0.000363085175072 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.013057459286090 Change is 0.000000000000000 Root 2 : 9.467377113714489 Change is -0.000073187619650 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 2.611 Y2= 1.611 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.7508 3.0653 0.1512 2 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 -0.1219 0.0149 0.1339 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.8523 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.2134 0.2134 0.1423 2 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: 1.000-?Sym 2.0131 eV 615.90 nm f=0.1512 =0.000 1A -> 2A 1.14112 1B -> 2B 1.14112 1A <- 2A -0.89654 1B <- 2B -0.89654 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.859379519913 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.4674 eV 130.96 nm f=0.0000 =2.000 1A -> 3A 0.70721 1B -> 3B -0.70721 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:07:10 2021, MaxMem= 33554432 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 65 7.086473 Leave Link 108 at Wed Jan 20 14:07:10 2021, 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 Wed Jan 20 14:07:11 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:07:11 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:07:11 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:07:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:07:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.935033998650008 Leave Link 401 at Wed Jan 20 14:07:12 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.932787514093504 DIIS: error= 1.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.932787514093504 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.05D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.335 Goal= None Shift= 0.000 Gap= 1.335 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=3.11D-04 OVMax= 4.39D-04 Cycle 2 Pass 0 IDiag 1: E=-0.932787718301331 Delta-E= -0.000000204208 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.932787718301331 IErMin= 2 ErrMin= 2.40D-05 ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-01 0.964D+00 Coeff: 0.360D-01 0.964D+00 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=2.76D-04 DE=-2.04D-07 OVMax= 1.32D-03 Cycle 3 Pass 0 IDiag 1: E=-0.932785307118124 Delta-E= 0.000002411183 Rises=F Damp=F DIIS: error= 4.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.932787718301331 IErMin= 2 ErrMin= 2.40D-05 ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-06 BMatP= 1.17D-08 IDIUse=3 WtCom= 3.17D-01 WtEn= 6.83D-01 Coeff-Com: 0.347D-01 0.951D+00 0.144D-01 Coeff-En: 0.000D+00 0.992D+00 0.818D-02 Coeff: 0.110D-01 0.979D+00 0.102D-01 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=8.65D-06 MaxDP=1.86D-04 DE= 2.41D-06 OVMax= 1.11D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E=-0.932793737462189 Delta-E= -0.000008430344 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.932793737462189 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-07 BMatP= 7.36D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=8.65D-06 MaxDP=1.86D-04 DE=-8.43D-06 OVMax= 1.67D-02 Cycle 5 Pass 1 IDiag 1: E=-0.932403458381912 Delta-E= 0.000390279080 Rises=F Damp=F DIIS: error= 5.87D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin=-0.932793737462189 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 5.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-04 BMatP= 7.36D-07 IDIUse=3 WtCom= 1.15D-01 WtEn= 8.85D-01 Coeff-Com: 0.987D+00 0.126D-01 Coeff-En: 0.994D+00 0.594D-02 Coeff: 0.993D+00 0.670D-02 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=7.46D-05 MaxDP=1.60D-03 DE= 3.90D-04 OVMax= 9.54D-03 Cycle 6 Pass 1 IDiag 1: E=-0.932724309547495 Delta-E= -0.000320851166 Rises=F Damp=F DIIS: error= 2.48D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin=-0.932793737462189 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 2.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 7.36D-07 IDIUse=3 WtCom= 1.67D-01 WtEn= 8.33D-01 Coeff-Com: 0.669D-02-0.726D+00 0.172D+01 Coeff-En: 0.978D+00 0.000D+00 0.220D-01 Coeff: 0.816D+00-0.121D+00 0.306D+00 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=7.56D-04 DE=-3.21D-04 OVMax= 4.50D-03 Cycle 7 Pass 1 IDiag 1: E=-0.932783869169629 Delta-E= -0.000059559622 Rises=F Damp=F DIIS: error= 9.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin=-0.932793737462189 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 9.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 7.36D-07 IDIUse=3 WtCom= 2.44D-01 WtEn= 7.56D-01 Coeff-Com: -0.588D-05-0.352D+00 0.517D+00 0.835D+00 Coeff-En: 0.934D+00 0.000D+00 0.000D+00 0.662D-01 Coeff: 0.706D+00-0.860D-01 0.126D+00 0.254D+00 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=5.19D-04 DE=-5.96D-05 OVMax= 3.10D-03 Cycle 8 Pass 1 IDiag 1: E=-0.932793948991014 Delta-E= -0.000010079821 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.932793948991014 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-07 BMatP= 7.36D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: -0.120D-01 0.161D+00-0.140D+01 0.276D+01-0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.120D-01 0.160D+00-0.139D+01 0.276D+01-0.509D+00 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=9.33D-06 MaxDP=2.67D-04 DE=-1.01D-05 OVMax= 1.61D-03 Cycle 9 Pass 1 IDiag 1: E=-0.932793837117137 Delta-E= 0.000000111874 Rises=F Damp=F DIIS: error= 4.77D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin=-0.932793948991014 IErMin= 6 ErrMin= 4.77D-05 ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 5.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-04-0.721D-02 0.628D-01-0.664D-01-0.303D-01 0.104D+01 Coeff: -0.136D-04-0.721D-02 0.628D-01-0.664D-01-0.303D-01 0.104D+01 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=2.87D-05 DE= 1.12D-07 OVMax= 1.71D-04 Cycle 10 Pass 1 IDiag 1: E=-0.932793859045104 Delta-E= -0.000000021928 Rises=F Damp=F DIIS: error= 7.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin=-0.932793948991014 IErMin= 7 ErrMin= 7.14D-07 ErrMax= 7.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-12 BMatP= 3.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-04-0.326D-03 0.119D-02-0.262D-02 0.114D-02-0.124D-01 Coeff-Com: 0.101D+01 Coeff: 0.160D-04-0.326D-03 0.119D-02-0.262D-02 0.114D-02-0.124D-01 Coeff: 0.101D+01 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=3.74D-07 DE=-2.19D-08 OVMax= 1.98D-06 Cycle 11 Pass 1 IDiag 1: E=-0.932793859050657 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 5.91D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin=-0.932793948991014 IErMin= 8 ErrMin= 5.91D-08 ErrMax= 5.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-14 BMatP= 9.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-05 0.213D-03-0.144D-02 0.191D-02 0.105D-03-0.120D-01 Coeff-Com: -0.140D+00 0.115D+01 Coeff: -0.419D-05 0.213D-03-0.144D-02 0.191D-02 0.105D-03-0.120D-01 Coeff: -0.140D+00 0.115D+01 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=1.90D-09 MaxDP=4.88D-08 DE=-5.55D-12 OVMax= 2.56D-07 SCF Done: E(UB-LYP) = -0.932793859051 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0660 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.750306831640D-01 PE=-2.160864690483D+00 EE= 2.119262259774D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:07:14 2021, MaxMem= 33554432 cpu: 1.3 (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 0.12343040D+02 **** Warning!!: The smallest alpha delta epsilon is 0.82930439D-02 **** Warning!!: The largest beta MO coefficient is 0.12343040D+02 **** Warning!!: The smallest beta delta epsilon is 0.82930439D-02 Leave Link 801 at Wed Jan 20 14:07:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 1.948891520838796 Root 2 : 9.451392440275976 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.948816214676872 Change is -0.000075306161924 Root 2 : 9.451353342168096 Change is -0.000039098107881 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 2.686 Y2= 1.686 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.7408 3.0304 0.1447 2 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 -0.1168 0.0136 0.1270 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.8279 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.2034 0.2034 0.1356 2 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: 1.000-?Sym 1.9488 eV 636.20 nm f=0.1447 =0.000 1A -> 2A 1.15751 1B -> 2B 1.15751 1A <- 2A -0.91726 1B <- 2B -0.91726 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.861176177838 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.4514 eV 131.18 nm f=0.0000 =2.000 1A -> 3A 0.70717 1B -> 3B -0.70717 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:07:15 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 66 7.180959 Leave Link 108 at Wed Jan 20 14:07:15 2021, 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 Wed Jan 20 14:07:15 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:07:16 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:07:16 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:07:16 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:07:16 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.934493694549223 Leave Link 401 at Wed Jan 20 14:07:16 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.932261516547950 DIIS: error= 1.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.932261516547950 IErMin= 1 ErrMin= 1.59D-04 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 1.16D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.335 Goal= None Shift= 0.000 Gap= 1.335 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=3.10D-04 OVMax= 4.11D-04 Cycle 2 Pass 0 IDiag 1: E=-0.932261707185814 Delta-E= -0.000000190638 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.932261707185814 IErMin= 2 ErrMin= 2.22D-05 ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-09 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-01 0.976D+00 Coeff: 0.244D-01 0.976D+00 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=1.61D-04 DE=-1.91D-07 OVMax= 6.58D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.932265185670252 Delta-E= -0.000003478484 Rises=F Damp=F DIIS: error= 2.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.932265185670252 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 1.75D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=1.61D-04 DE=-3.48D-06 OVMax= 5.94D-02 Cycle 4 Pass 1 IDiag 1: E=-0.927313741554190 Delta-E= 0.004951444116 Rises=F Damp=F DIIS: error= 2.08D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin=-0.932265185670252 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 2.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-03 BMatP= 1.75D-06 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.995D+00 0.534D-02 Coeff: 0.995D+00 0.534D-02 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=2.25D-04 MaxDP=4.85D-03 DE= 4.95D-03 OVMax= 2.88D-02 Cycle 5 Pass 1 IDiag 1: E=-0.930974819632809 Delta-E= -0.003661078079 Rises=F Damp=F DIIS: error= 1.07D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin=-0.932265185670252 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-03 BMatP= 1.75D-06 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.984D+00 0.000D+00 0.158D-01 Coeff: 0.984D+00 0.000D+00 0.158D-01 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=2.57D-03 DE=-3.66D-03 OVMax= 1.53D-02 Cycle 6 Pass 1 IDiag 1: E=-0.931954298754270 Delta-E= -0.000979479121 Rises=F Damp=F DIIS: error= 5.26D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin=-0.932265185670252 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 5.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-04 BMatP= 1.75D-06 IDIUse=3 WtCom= 1.21D-01 WtEn= 8.79D-01 Coeff-Com: -0.162D-01 0.355D+00-0.200D+01 0.266D+01 Coeff-En: 0.963D+00 0.000D+00 0.000D+00 0.370D-01 Coeff: 0.844D+00 0.430D-01-0.243D+00 0.355D+00 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=7.19D-05 MaxDP=1.55D-03 DE=-9.79D-04 OVMax= 9.22D-03 Cycle 7 Pass 1 IDiag 1: E=-0.932221880245546 Delta-E= -0.000267581491 Rises=F Damp=F DIIS: error= 1.98D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin=-0.932265185670252 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 1.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-05 BMatP= 1.75D-06 IDIUse=3 WtCom= 1.84D-01 WtEn= 8.16D-01 Coeff-Com: -0.138D-01 0.122D+00-0.534D+00 0.108D+00 0.132D+01 Coeff-En: 0.899D+00 0.000D+00 0.000D+00 0.000D+00 0.101D+00 Coeff: 0.732D+00 0.223D-01-0.980D-01 0.198D-01 0.324D+00 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=7.35D-04 DE=-2.68D-04 OVMax= 4.37D-03 Cycle 8 Pass 1 IDiag 1: E=-0.932263210364009 Delta-E= -0.000041330118 Rises=F Damp=F DIIS: error= 5.03D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 1 EnMin=-0.932265185670252 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 5.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-06 BMatP= 1.75D-06 IDIUse=3 WtCom= 3.08D-01 WtEn= 6.92D-01 Coeff-Com: -0.117D-01-0.995D-01 0.929D+00-0.272D+01 0.339D+01-0.483D+00 Coeff-En: 0.673D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.327D+00 Coeff: 0.462D+00-0.307D-01 0.286D+00-0.840D+00 0.104D+01 0.768D-01 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=4.45D-04 DE=-4.13D-05 OVMax= 2.65D-03 Cycle 9 Pass 1 IDiag 1: E=-0.932265804016388 Delta-E= -0.000002593652 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.932265804016388 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-07 BMatP= 1.75D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Large coefficients: NSaved= 7 BigCof= 27.84 CofMax= 10.00 Det=-5.75D-13 Inversion failed. Reducing to 6 matrices. EnCoef did 100 forward-backward iterations Coeff-Com: -0.115D-01 0.588D+00-0.331D+01 0.649D+01-0.331D+01 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.692D-01 0.893D-02 0.922D+00 Coeff: -0.115D-01 0.587D+00-0.330D+01 0.648D+01-0.330D+01 0.554D+00 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=8.78D-06 MaxDP=2.56D-04 DE=-2.59D-06 OVMax= 1.53D-03 Cycle 10 Pass 1 IDiag 1: E=-0.932264307640266 Delta-E= 0.000001496376 Rises=F Damp=F DIIS: error= 3.75D-04 at cycle 8 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin=-0.932265804016388 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 3.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 6.81D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.693D-15 Coeff-Com: 0.219D-03-0.265D-02-0.683D-01 0.558D+00-0.628D+00 0.662D-01 Coeff-Com: 0.107D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.433D+00 0.000D+00 Coeff-En: 0.567D+00 Coeff: 0.219D-03-0.265D-02-0.683D-01 0.558D+00-0.628D+00 0.662D-01 Coeff: 0.107D+01 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=8.42D-06 MaxDP=1.91D-04 DE= 1.50D-06 OVMax= 1.13D-03 Cycle 11 Pass 1 IDiag 1: E=-0.932265851571579 Delta-E= -0.000001543931 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 9 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.932265851571579 IErMin= 8 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 6.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-04 0.102D-02-0.845D-02 0.295D-01-0.286D-01 0.216D-02 Coeff-Com: 0.629D-01 0.941D+00 Coeff: 0.238D-04 0.102D-02-0.845D-02 0.295D-01-0.286D-01 0.216D-02 Coeff: 0.629D-01 0.941D+00 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=6.63D-06 DE=-1.54D-06 OVMax= 3.92D-05 Cycle 12 Pass 1 IDiag 1: E=-0.932265853671203 Delta-E= -0.000000002100 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 10 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.932265853671203 IErMin= 9 ErrMin= 3.12D-07 ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 3.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-05-0.162D-03 0.821D-03-0.758D-03 0.242D-03 0.491D-03 Coeff-Com: -0.986D-02-0.320D+00 0.133D+01 Coeff: -0.435D-05-0.162D-03 0.821D-03-0.758D-03 0.242D-03 0.491D-03 Coeff: -0.986D-02-0.320D+00 0.133D+01 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=9.73D-09 MaxDP=2.19D-07 DE=-2.10D-09 OVMax= 1.25D-06 SCF Done: E(UB-LYP) = -0.932265853671 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0635 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.766167551139D-01 PE=-2.158091787794D+00 EE= 2.099520188535D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:07:19 2021, MaxMem= 33554432 cpu: 1.5 (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 0.12341389D+02 **** Warning!!: The smallest alpha delta epsilon is 0.77445881D-02 **** Warning!!: The largest beta MO coefficient is 0.12341389D+02 **** Warning!!: The smallest beta delta epsilon is 0.77445881D-02 Leave Link 801 at Wed Jan 20 14:07:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 1.886540994483296 Root 2 : 9.437888879500569 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001133225252944 Excitation Energies [eV] at current iteration: Root 1 : 1.886466538040872 Change is -0.000074456442424 Root 2 : 9.437770093269920 Change is -0.000118786230651 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.004712806569103 Excitation Energies [eV] at current iteration: Root 1 : 1.886466538040872 Change is 0.000000000000000 Root 2 : 9.437373278440251 Change is -0.000396814829669 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.886466538040872 Change is 0.000000000000000 Root 2 : 9.437331207607308 Change is -0.000042070832942 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 2.764 Y2= 1.764 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.7306 2.9951 0.1384 2 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 -0.1119 0.0125 0.1204 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.8036 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.1937 0.1937 0.1291 2 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: 1.000-?Sym 1.8865 eV 657.23 nm f=0.1384 =0.000 1A -> 2A 1.17427 1B -> 2B 1.17427 1A <- 2A -0.93827 1B <- 2B -0.93827 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.862939481014 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.4373 eV 131.38 nm f=0.0000 =2.000 1A -> 3A 0.70725 1B -> 3B -0.70725 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:07:21 2021, MaxMem= 33554432 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 67 7.275446 Leave Link 108 at Wed Jan 20 14:07:21 2021, 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 Wed Jan 20 14:07:21 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:07:21 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:07:21 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:07:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:07:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.933987606181922 Leave Link 401 at Wed Jan 20 14:07:22 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.931770032956069 DIIS: error= 1.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.931770032956069 IErMin= 1 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.20D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.334 Goal= None Shift= 0.000 Gap= 1.334 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=2.87D-04 OVMax= 3.87D-04 Cycle 2 Pass 0 IDiag 1: E=-0.931770203597549 Delta-E= -0.000000170641 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.931770203597549 IErMin= 2 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-01 0.981D+00 Coeff: 0.191D-01 0.981D+00 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=2.83D-05 MaxDP=6.57D-04 DE=-1.71D-07 OVMax= 3.61D-03 Cycle 3 Pass 0 IDiag 1: E=-0.931751740137154 Delta-E= 0.000018463460 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.931770203597549 IErMin= 2 ErrMin= 2.04D-05 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-05 BMatP= 1.15D-08 IDIUse=3 WtCom= 2.18D-01 WtEn= 7.82D-01 Coeff-Com: 0.162D-01 0.973D+00 0.104D-01 Coeff-En: 0.000D+00 0.995D+00 0.544D-02 Coeff: 0.353D-02 0.990D+00 0.652D-02 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=3.83D-04 DE= 1.85D-05 OVMax= 2.27D-03 Cycle 4 Pass 0 IDiag 1: E=-0.931767744417453 Delta-E= -0.000016004280 Rises=F Damp=F DIIS: error= 4.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin=-0.931770203597549 IErMin= 2 ErrMin= 2.04D-05 ErrMax= 4.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-06 BMatP= 1.15D-08 IDIUse=3 WtCom= 3.16D-01 WtEn= 6.84D-01 Coeff-Com: -0.328D-02 0.159D+00-0.484D+00 0.133D+01 Coeff-En: 0.000D+00 0.976D+00 0.000D+00 0.240D-01 Coeff: -0.104D-02 0.718D+00-0.153D+00 0.436D+00 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=7.73D-06 MaxDP=1.70D-04 DE=-1.60D-05 OVMax= 9.88D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E=-0.931771561375029 Delta-E= -0.000003816958 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.931771561375029 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.11D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=7.73D-06 MaxDP=1.70D-04 DE=-3.82D-06 OVMax= 3.17D-02 Cycle 6 Pass 1 IDiag 1: E=-0.930350003792161 Delta-E= 0.001421557583 Rises=F Damp=F DIIS: error= 1.12D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin=-0.931771561375029 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-03 BMatP= 1.11D-06 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.995D+00 0.505D-02 Coeff: 0.995D+00 0.505D-02 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=2.66D-03 DE= 1.42D-03 OVMax= 1.58D-02 Cycle 7 Pass 1 IDiag 1: E=-0.931419617468677 Delta-E= -0.001069613677 Rises=F Damp=F DIIS: error= 5.60D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin=-0.931771561375029 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-04 BMatP= 1.11D-06 IDIUse=3 WtCom= 1.18D-01 WtEn= 8.82D-01 Coeff-Com: 0.194D+00-0.797D+00 0.160D+01 Coeff-En: 0.985D+00 0.000D+00 0.152D-01 Coeff: 0.892D+00-0.940D-01 0.202D+00 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=6.78D-05 MaxDP=1.46D-03 DE=-1.07D-03 OVMax= 8.67D-03 Cycle 8 Pass 1 IDiag 1: E=-0.931702002855329 Delta-E= -0.000282385387 Rises=F Damp=F DIIS: error= 2.49D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin=-0.931771561375029 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 2.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 1.11D-06 IDIUse=3 WtCom= 1.67D-01 WtEn= 8.33D-01 Coeff-Com: -0.157D-01 0.248D+00-0.151D+01 0.228D+01 Coeff-En: 0.960D+00 0.000D+00 0.000D+00 0.396D-01 Coeff: 0.798D+00 0.413D-01-0.252D+00 0.414D+00 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=7.78D-04 DE=-2.82D-04 OVMax= 4.59D-03 Cycle 9 Pass 1 IDiag 1: E=-0.931763367089077 Delta-E= -0.000061364234 Rises=F Damp=F DIIS: error= 8.70D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin=-0.931771561375029 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 8.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 1.11D-06 IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01 Coeff-Com: -0.157D-01 0.252D+00-0.154D+01 0.234D+01-0.345D-01 Coeff-En: 0.884D+00 0.000D+00 0.000D+00 0.000D+00 0.116D+00 Coeff: 0.656D+00 0.637D-01-0.390D+00 0.593D+00 0.778D-01 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=4.28D-04 DE=-6.14D-05 OVMax= 2.54D-03 Cycle 10 Pass 1 IDiag 1: E=-0.931771788456913 Delta-E= -0.000008421368 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.931771788456913 IErMin= 6 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-09 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.188D+00-0.948D+00 0.726D+00 0.161D+01-0.555D+00 Coeff: -0.158D-01 0.188D+00-0.948D+00 0.726D+00 0.161D+01-0.555D+00 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=1.02D-04 DE=-8.42D-06 OVMax= 5.98D-04 Cycle 11 Pass 1 IDiag 1: E=-0.931771495897321 Delta-E= 0.000000292560 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin=-0.931771788456913 IErMin= 6 ErrMin= 1.68D-05 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-07 BMatP= 4.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-03 0.169D-02-0.135D-01-0.451D-02 0.282D+00-0.375D+00 Coeff-Com: 0.111D+01 Coeff: 0.305D-03 0.169D-02-0.135D-01-0.451D-02 0.282D+00-0.375D+00 Coeff: 0.111D+01 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=8.31D-05 DE= 2.93D-07 OVMax= 4.94D-04 Cycle 12 Pass 1 IDiag 1: E=-0.931771777634706 Delta-E= -0.000000281737 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin=-0.931771788456913 IErMin= 8 ErrMin= 4.91D-07 ErrMax= 4.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-12 BMatP= 4.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.913D-05 0.492D-04-0.236D-03 0.516D-04 0.764D-03-0.136D-02 Coeff-Com: 0.316D-02 0.998D+00 Coeff: 0.913D-05 0.492D-04-0.236D-03 0.516D-04 0.764D-03-0.136D-02 Coeff: 0.316D-02 0.998D+00 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=2.80D-07 DE=-2.82D-07 OVMax= 1.60D-06 Cycle 13 Pass 1 IDiag 1: E=-0.931771777637327 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.20D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin=-0.931771788456913 IErMin= 9 ErrMin= 6.20D-08 ErrMax= 6.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-14 BMatP= 4.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-05-0.257D-04 0.138D-03-0.153D-05-0.117D-02 0.157D-02 Coeff-Com: -0.435D-02-0.171D+00 0.118D+01 Coeff: -0.289D-05-0.257D-04 0.138D-03-0.153D-05-0.117D-02 0.157D-02 Coeff: -0.435D-02-0.171D+00 0.118D+01 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=1.81D-09 MaxDP=4.18D-08 DE=-2.62D-12 OVMax= 2.35D-07 SCF Done: E(UB-LYP) = -0.931771777637 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0611 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.781397400737D-01 PE=-2.155395269212D+00 EE= 2.080351258930D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:07:25 2021, MaxMem= 33554432 cpu: 1.5 (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 0.12343924D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72317046D-02 **** Warning!!: The largest beta MO coefficient is 0.12343924D+02 **** Warning!!: The smallest beta delta epsilon is 0.72317045D-02 Leave Link 801 at Wed Jan 20 14:07:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 1.826029498482987 Root 2 : 9.425847307244640 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.825956260728682 Change is -0.000073237754305 Root 2 : 9.425828758422698 Change is -0.000018548821941 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 2.845 Y2= 1.845 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.7203 2.9594 0.1324 2 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 -0.1071 0.0115 0.1140 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.7794 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.1843 0.1843 0.1229 2 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: 1.000-?Sym 1.8260 eV 679.01 nm f=0.1324 =0.000 1A -> 2A 1.19141 1B -> 2B 1.19141 1A <- 2A -0.95960 1B <- 2B -0.95960 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.864669116851 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.4258 eV 131.54 nm f=0.0000 =2.000 1A -> 3A 0.70719 1B -> 3B -0.70719 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:07:26 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 68 7.369932 Leave Link 108 at Wed Jan 20 14:07:26 2021, 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 Wed Jan 20 14:07:26 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:07:27 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:07:27 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:07:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:07:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.933512999185753 Leave Link 401 at Wed Jan 20 14:07:28 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.931310376898966 DIIS: error= 1.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.931310376898966 IErMin= 1 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.12D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.334 Goal= None Shift= 0.000 Gap= 1.334 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=2.33D-04 OVMax= 3.62D-04 Cycle 2 Pass 0 IDiag 1: E=-0.931310526107085 Delta-E= -0.000000149208 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.931310526107085 IErMin= 2 ErrMin= 1.89D-05 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-09 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01 0.988D+00 Coeff: 0.124D-01 0.988D+00 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=1.57D-04 DE=-1.49D-07 OVMax= 6.69D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.931308838915441 Delta-E= 0.000001687192 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.931308838915441 IErMin= 1 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 1.87D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=1.57D-04 DE= 1.69D-06 OVMax= 7.00D-02 Cycle 4 Pass 1 IDiag 1: E=-0.924364785564446 Delta-E= 0.006944053351 Rises=F Damp=F DIIS: error= 2.47D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin=-0.931308838915441 IErMin= 1 ErrMin= 2.37D-04 ErrMax= 2.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 1.87D-06 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.995D+00 0.455D-02 Coeff: 0.995D+00 0.455D-02 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=5.63D-03 DE= 6.94D-03 OVMax= 3.33D-02 Cycle 5 Pass 1 IDiag 1: E=-0.929423000802956 Delta-E= -0.005058215239 Rises=F Damp=F DIIS: error= 1.30D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin=-0.931308838915441 IErMin= 1 ErrMin= 2.37D-04 ErrMax= 1.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 1.87D-06 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.987D+00 0.000D+00 0.133D-01 Coeff: 0.987D+00 0.000D+00 0.133D-01 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=3.08D-03 DE=-5.06D-03 OVMax= 1.82D-02 Cycle 6 Pass 1 IDiag 1: E=-0.930844422070709 Delta-E= -0.001421421268 Rises=F Damp=F DIIS: error= 6.45D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin=-0.931308838915441 IErMin= 1 ErrMin= 2.37D-04 ErrMax= 6.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-04 BMatP= 1.87D-06 IDIUse=3 WtCom= 1.11D-01 WtEn= 8.89D-01 Coeff-Com: -0.185D-01 0.385D+00-0.209D+01 0.272D+01 Coeff-En: 0.969D+00 0.000D+00 0.000D+00 0.311D-01 Coeff: 0.860D+00 0.426D-01-0.231D+00 0.329D+00 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=8.84D-05 MaxDP=1.91D-03 DE=-1.42D-03 OVMax= 1.13D-02 Cycle 7 Pass 1 IDiag 1: E=-0.931246156333527 Delta-E= -0.000401734263 Rises=F Damp=F DIIS: error= 2.38D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin=-0.931308838915441 IErMin= 1 ErrMin= 2.37D-04 ErrMax= 2.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.87D-06 IDIUse=3 WtCom= 1.70D-01 WtEn= 8.30D-01 Coeff-Com: -0.158D-01-0.225D-01 0.368D+00-0.143D+01 0.210D+01 Coeff-En: 0.913D+00 0.000D+00 0.000D+00 0.000D+00 0.870D-01 Coeff: 0.755D+00-0.382D-02 0.626D-01-0.243D+00 0.429D+00 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=7.84D-04 DE=-4.02D-04 OVMax= 4.64D-03 Cycle 8 Pass 1 IDiag 1: E=-0.931302845814420 Delta-E= -0.000056689481 Rises=F Damp=F DIIS: error= 7.88D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 1 EnMin=-0.931308838915441 IErMin= 1 ErrMin= 2.37D-04 ErrMax= 7.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.87D-06 IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01 Coeff-Com: -0.156D-01-0.700D-01 0.693D+00-0.213D+01 0.281D+01-0.290D+00 Coeff-En: 0.765D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.235D+00 Coeff: 0.560D+00-0.184D-01 0.182D+00-0.559D+00 0.739D+00 0.969D-01 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=4.51D-04 DE=-5.67D-05 OVMax= 2.67D-03 Cycle 9 Pass 1 IDiag 1: E=-0.931309681301525 Delta-E= -0.000006835487 Rises=F Damp=F DIIS: error= 6.47D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.931309681301525 IErMin= 7 ErrMin= 6.47D-05 ErrMax= 6.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-08 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 7 BigCof= 27.26 CofMax= 10.00 Det=-2.75D-13 Inversion failed. Reducing to 6 matrices. Coeff-Com: -0.170D-01 0.108D+00-0.464D+00 0.103D+00 0.173D+01-0.465D+00 Coeff: -0.170D-01 0.108D+00-0.464D+00 0.103D+00 0.173D+01-0.465D+00 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=6.97D-06 MaxDP=2.10D-04 DE=-6.84D-06 OVMax= 1.24D-03 Cycle 10 Pass 1 IDiag 1: E=-0.931309193642907 Delta-E= 0.000000487659 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 8 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin=-0.931309681301525 IErMin= 6 ErrMin= 6.47D-05 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-07 BMatP= 6.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-03-0.274D-03-0.376D-01 0.310D+00-0.401D+00 0.702D-01 Coeff-Com: 0.106D+01 Coeff: 0.385D-03-0.274D-03-0.376D-01 0.310D+00-0.401D+00 0.702D-01 Coeff: 0.106D+01 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=9.01D-05 DE= 4.88D-07 OVMax= 5.31D-04 Cycle 11 Pass 1 IDiag 1: E=-0.931309525571572 Delta-E= -0.000000331929 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 9 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin=-0.931309681301525 IErMin= 8 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 6.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-04 0.363D-04 0.633D-03-0.601D-02 0.522D-02-0.203D-02 Coeff-Com: 0.308D-01 0.971D+00 Coeff: 0.220D-04 0.363D-04 0.633D-03-0.601D-02 0.522D-02-0.203D-02 Coeff: 0.308D-01 0.971D+00 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=5.53D-06 DE=-3.32D-07 OVMax= 3.25D-05 Cycle 12 Pass 1 IDiag 1: E=-0.931309527019606 Delta-E= -0.000000001448 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 10 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin=-0.931309681301525 IErMin= 9 ErrMin= 3.29D-07 ErrMax= 3.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-05-0.353D-04 0.272D-03-0.106D-02 0.139D-02-0.163D-03 Coeff-Com: -0.674D-02-0.575D-01 0.106D+01 Coeff: -0.327D-05-0.353D-04 0.272D-03-0.106D-02 0.139D-02-0.163D-03 Coeff: -0.674D-02-0.575D-01 0.106D+01 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=7.81D-09 MaxDP=1.71D-07 DE=-1.45D-09 OVMax= 9.98D-07 SCF Done: E(UB-LYP) = -0.931309527020 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0588 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.796010597591D-01 PE=-2.152770345678D+00 EE= 2.061732951587D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:07:30 2021, MaxMem= 33554432 cpu: 1.4 (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 0.12345714D+02 **** Warning!!: The smallest alpha delta epsilon is 0.67520623D-02 **** Warning!!: The largest beta MO coefficient is 0.12345714D+02 **** Warning!!: The smallest beta delta epsilon is 0.67520623D-02 Leave Link 801 at Wed Jan 20 14:07:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 1.767307589084629 Root 2 : 9.416698182927842 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.767235951542393 Change is -0.000071637542236 Root 2 : 9.416572190491408 Change is -0.000125992436434 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 2.929 Y2= 1.929 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.7097 2.9232 0.1266 2 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 -0.1025 0.0105 0.1079 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.7554 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.1753 0.1753 0.1168 2 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: 1.000-?Sym 1.7672 eV 701.57 nm f=0.1266 =0.000 1A -> 2A 1.20894 1B -> 2B 1.20894 1A <- 2A -0.98124 1B <- 2B -0.98124 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.866364797983 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.4166 eV 131.67 nm f=0.0000 =2.000 1A -> 3A 0.70715 1B -> 3B -0.70715 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:07:31 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 69 7.464418 Leave Link 108 at Wed Jan 20 14:07:31 2021, 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 Wed Jan 20 14:07:31 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:07:32 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:07:32 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:07:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:07:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.933067732266136 Leave Link 401 at Wed Jan 20 14:07:32 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.930880053492441 DIIS: error= 1.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.930880053492441 IErMin= 1 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-07 BMatP= 9.26D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.334 Goal= None Shift= 0.000 Gap= 1.334 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=2.07D-04 OVMax= 3.43D-04 Cycle 2 Pass 0 IDiag 1: E=-0.930880177900918 Delta-E= -0.000000124408 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.930880177900918 IErMin= 2 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-09 BMatP= 9.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01 0.988D+00 Coeff: 0.115D-01 0.988D+00 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=8.73D-06 MaxDP=2.28D-04 DE=-1.24D-07 OVMax= 1.10D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.930875352715145 Delta-E= 0.000004825186 Rises=F Damp=F DIIS: error= 3.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.930875352715145 IErMin= 1 ErrMin= 3.92D-04 ErrMax= 3.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-06 BMatP= 3.52D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=8.73D-06 MaxDP=2.28D-04 DE= 4.83D-06 OVMax= 1.22D-01 Cycle 4 Pass 1 IDiag 1: E=-0.909788540353193 Delta-E= 0.021086812362 Rises=F Damp=F DIIS: error= 4.21D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin=-0.930875352715145 IErMin= 1 ErrMin= 3.92D-04 ErrMax= 4.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-02 BMatP= 3.52D-06 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.996D+00 0.386D-02 Coeff: 0.996D+00 0.386D-02 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=4.02D-04 MaxDP=8.63D-03 DE= 2.11D-02 OVMax= 5.14D-02 Cycle 5 Pass 1 IDiag 1: E=-0.923755338630298 Delta-E= -0.013966798277 Rises=F Damp=F DIIS: error= 2.50D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin=-0.930875352715145 IErMin= 1 ErrMin= 3.92D-04 ErrMax= 2.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-02 BMatP= 3.52D-06 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.989D+00 0.000D+00 0.108D-01 Coeff: 0.989D+00 0.000D+00 0.108D-01 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=2.64D-04 MaxDP=5.71D-03 DE=-1.40D-02 OVMax= 3.37D-02 Cycle 6 Pass 1 IDiag 1: E=-0.928944900074670 Delta-E= -0.005189561444 Rises=F Damp=F DIIS: error= 1.31D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin=-0.930875352715145 IErMin= 1 ErrMin= 3.92D-04 ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-03 BMatP= 3.52D-06 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.975D+00 0.000D+00 0.000D+00 0.247D-01 Coeff: 0.975D+00 0.000D+00 0.000D+00 0.247D-01 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=3.14D-03 DE=-5.19D-03 OVMax= 1.85D-02 Cycle 7 Pass 1 IDiag 1: E=-0.930409747765047 Delta-E= -0.001464847690 Rises=F Damp=F DIIS: error= 6.47D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin=-0.930875352715145 IErMin= 1 ErrMin= 3.92D-04 ErrMax= 6.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-04 BMatP= 3.52D-06 IDIUse=3 WtCom= 1.11D-01 WtEn= 8.89D-01 Coeff-Com: -0.244D-01-0.107D+00 0.914D+00-0.297D+01 0.319D+01 Coeff-En: 0.947D+00 0.000D+00 0.000D+00 0.000D+00 0.533D-01 Coeff: 0.839D+00-0.118D-01 0.101D+00-0.328D+00 0.400D+00 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=8.21D-05 MaxDP=1.78D-03 DE=-1.46D-03 OVMax= 1.05D-02 Cycle 8 Pass 1 IDiag 1: E=-0.930796719475117 Delta-E= -0.000386971710 Rises=F Damp=F DIIS: error= 2.69D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 1 EnMin=-0.930875352715145 IErMin= 1 ErrMin= 3.92D-04 ErrMax= 2.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 3.52D-06 IDIUse=3 WtCom= 1.62D-01 WtEn= 8.38D-01 Coeff-Com: -0.242D-01-0.104D+00 0.886D+00-0.287D+01 0.304D+01 0.710D-01 Coeff-En: 0.876D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.124D+00 Coeff: 0.730D+00-0.168D-01 0.143D+00-0.464D+00 0.491D+00 0.116D+00 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=8.57D-04 DE=-3.87D-04 OVMax= 5.06D-03 Cycle 9 Pass 1 IDiag 1: E=-0.930868184287731 Delta-E= -0.000071464813 Rises=F Damp=F DIIS: error= 9.06D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 1 EnMin=-0.930875352715145 IErMin= 1 ErrMin= 3.92D-04 ErrMax= 9.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 3.52D-06 IDIUse=3 WtCom= 2.49D-01 WtEn= 7.51D-01 Large coefficients: NSaved= 7 BigCof= 17.13 CofMax= 10.00 Det=-7.97D-13 Inversion failed. Reducing to 6 matrices. Coeff-Com: -0.167D-01-0.881D-01 0.952D+00-0.336D+01 0.462D+01-0.111D+01 Coeff-En: 0.696D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.304D+00 Coeff: 0.518D+00-0.220D-01 0.237D+00-0.837D+00 0.115D+01-0.496D-01 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=4.89D-04 DE=-7.15D-05 OVMax= 2.88D-03 Cycle 10 Pass 1 IDiag 1: E=-0.930877212483952 Delta-E= -0.000009028196 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 8 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.930877212483952 IErMin= 7 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 3.52D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Large coefficients: NSaved= 7 BigCof= 53.28 CofMax= 10.00 Det=-6.08D-14 Inversion failed. Reducing to 6 matrices. Coeff-Com: -0.188D-01 0.321D-01-0.142D-01-0.867D+00 0.225D+01-0.385D+00 Coeff-En: 0.731D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.927D+00 Coeff: -0.187D-01 0.320D-01-0.142D-01-0.865D+00 0.225D+01-0.383D+00 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=6.45D-06 MaxDP=1.94D-04 DE=-9.03D-06 OVMax= 1.14D-03 Cycle 11 Pass 1 IDiag 1: E=-0.930877021322083 Delta-E= 0.000000191162 Rises=F Damp=F DIIS: error= 9.42D-05 at cycle 9 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin=-0.930877212483952 IErMin= 7 ErrMin= 9.42D-05 ErrMax= 9.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-03 0.263D-02-0.413D-01 0.190D+00-0.198D+00-0.219D-01 Coeff-Com: 0.107D+01 Coeff: 0.548D-03 0.263D-02-0.413D-01 0.190D+00-0.198D+00-0.219D-01 Coeff: 0.107D+01 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=5.05D-05 DE= 1.91D-07 OVMax= 2.97D-04 Cycle 12 Pass 1 IDiag 1: E=-0.930877114528887 Delta-E= -0.000000093207 Rises=F Damp=F DIIS: error= 3.17D-06 at cycle 10 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin=-0.930877212483952 IErMin= 8 ErrMin= 3.17D-06 ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-04 0.602D-04-0.265D-03 0.614D-03-0.152D-02-0.911D-03 Coeff-Com: 0.259D-01 0.976D+00 Coeff: 0.201D-04 0.602D-04-0.265D-03 0.614D-03-0.152D-02-0.911D-03 Coeff: 0.259D-01 0.976D+00 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=7.15D-08 MaxDP=1.57D-06 DE=-9.32D-08 OVMax= 9.18D-06 Cycle 13 Pass 1 IDiag 1: E=-0.930877114640271 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 11 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin=-0.930877212483952 IErMin= 9 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-13 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-05-0.233D-04 0.263D-03-0.113D-02 0.134D-02 0.299D-03 Coeff-Com: -0.107D-01-0.128D+00 0.114D+01 Coeff: -0.650D-05-0.233D-04 0.263D-03-0.113D-02 0.134D-02 0.299D-03 Coeff: -0.107D-01-0.128D+00 0.114D+01 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=3.13D-09 MaxDP=7.08D-08 DE=-1.11D-10 OVMax= 4.00D-07 SCF Done: E(UB-LYP) = -0.930877114640 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0566 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.810021297430D-01 PE=-2.150212506371D+00 EE= 2.043643484205D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:07:35 2021, MaxMem= 33554432 cpu: 1.6 (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 0.12346801D+02 **** Warning!!: The smallest alpha delta epsilon is 0.63035209D-02 **** Warning!!: The largest beta MO coefficient is 0.12346801D+02 **** Warning!!: The smallest beta delta epsilon is 0.63035209D-02 Leave Link 801 at Wed Jan 20 14:07:35 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 1.710328495612373 Root 2 : 9.409572680066580 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001880294571270 Excitation Energies [eV] at current iteration: Root 1 : 1.710258815249500 Change is -0.000069680362873 Root 2 : 9.409300946614261 Change is -0.000271733452319 Iteration 3 Dimension 5 NMult 4 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002745031820829 Excitation Energies [eV] at current iteration: Root 1 : 1.710258815249548 Change is 0.000000000000048 Root 2 : 9.408973722127147 Change is -0.000327224487113 Iteration 4 Dimension 6 NMult 5 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002801395189644 Excitation Energies [eV] at current iteration: Root 1 : 1.710258815249548 Change is 0.000000000000000 Root 2 : 9.408736661858388 Change is -0.000237060268760 Iteration 5 Dimension 7 NMult 6 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.710258815249548 Change is 0.000000000000000 Root 2 : 9.408719729935338 Change is -0.000016931923049 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 3.016 Y2= 2.016 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.6990 2.8867 0.1210 2 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 -0.0980 0.0096 0.1019 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.7317 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.1665 0.1665 0.1110 2 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: 1.000-?Sym 1.7103 eV 724.94 nm f=0.1210 =0.000 1A -> 2A 1.22688 1B -> 2B 1.22688 1A <- 2A -1.00322 1B <- 2B -1.00322 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.868026256925 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.4087 eV 131.78 nm f=0.0000 =2.000 1A -> 3A 0.70723 1B -> 3B -0.70723 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:07:37 2021, MaxMem= 33554432 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 70 7.558905 Leave Link 108 at Wed Jan 20 14:07:37 2021, 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 Wed Jan 20 14:07:37 2021, 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= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 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 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Jan 20 14:07:37 2021, 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 69 69 69 69 69 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 14:07:38 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 14:07:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 14:07:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-2658.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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=-0.932651722527071 Leave Link 401 at Wed Jan 20 14:07:38 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.930476831893761 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.930476831893761 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-07 BMatP= 6.78D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.335 Goal= None Shift= 0.000 Gap= 1.335 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=2.08D-04 OVMax= 3.29D-04 Cycle 2 Pass 0 IDiag 1: E=-0.930476936251698 Delta-E= -0.000000104358 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.930476936251698 IErMin= 2 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-09 BMatP= 6.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-01 0.986D+00 Coeff: 0.142D-01 0.986D+00 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=7.69D-05 DE=-1.04D-07 OVMax= 2.32D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.930472555016840 Delta-E= 0.000004381235 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.930472555016840 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-07 BMatP= 6.35D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=7.69D-05 DE= 4.38D-06 OVMax= 2.72D-02 Cycle 4 Pass 1 IDiag 1: E=-0.929411318033530 Delta-E= 0.001061236983 Rises=F Damp=F DIIS: error= 9.77D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin=-0.930472555016840 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 9.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 6.35D-07 IDIUse=3 WtCom= 9.19D-02 WtEn= 9.08D-01 Coeff-Com: 0.992D+00 0.836D-02 Coeff-En: 0.996D+00 0.405D-02 Coeff: 0.996D+00 0.445D-02 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=2.52D-03 DE= 1.06D-03 OVMax= 1.48D-02 Cycle 5 Pass 1 IDiag 1: E=-0.930258217775421 Delta-E= -0.000846899742 Rises=F Damp=F DIIS: error= 4.40D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin=-0.930472555016840 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 4.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-04 BMatP= 6.35D-07 IDIUse=3 WtCom= 1.31D-01 WtEn= 8.69D-01 Coeff-Com: 0.145D+00-0.697D+00 0.155D+01 Coeff-En: 0.986D+00 0.000D+00 0.139D-01 Coeff: 0.876D+00-0.914D-01 0.216D+00 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=5.31D-05 MaxDP=1.16D-03 DE=-8.47D-04 OVMax= 6.79D-03 Cycle 6 Pass 1 IDiag 1: E=-0.930431083919391 Delta-E= -0.000172866144 Rises=F Damp=F DIIS: error= 1.94D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin=-0.930472555016840 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-05 BMatP= 6.35D-07 IDIUse=3 WtCom= 1.85D-01 WtEn= 8.15D-01 Coeff-Com: -0.235D-01 0.175D+00-0.136D+01 0.221D+01 Coeff-En: 0.964D+00 0.000D+00 0.000D+00 0.362D-01 Coeff: 0.781D+00 0.325D-01-0.253D+00 0.439D+00 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=6.16D-04 DE=-1.73D-04 OVMax= 3.61D-03 Cycle 7 Pass 1 IDiag 1: E=-0.930467883948555 Delta-E= -0.000036800029 Rises=F Damp=F DIIS: error= 6.63D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin=-0.930472555016840 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 6.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-06 BMatP= 6.35D-07 IDIUse=3 WtCom= 2.80D-01 WtEn= 7.20D-01 Coeff-Com: -0.237D-01 0.188D+00-0.149D+01 0.249D+01-0.160D+00 Coeff-En: 0.892D+00 0.000D+00 0.000D+00 0.000D+00 0.108D+00 Coeff: 0.636D+00 0.527D-01-0.417D+00 0.695D+00 0.329D-01 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=3.40D-04 DE=-3.68D-05 OVMax= 2.00D-03 Cycle 8 Pass 1 IDiag 1: E=-0.930472670759771 Delta-E= -0.000004786811 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.930472670759771 IErMin= 6 ErrMin= 3.80D-05 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 6.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-01 0.165D+00-0.108D+01 0.110D+01 0.151D+01-0.669D+00 Coeff: -0.247D-01 0.165D+00-0.108D+01 0.110D+01 0.151D+01-0.669D+00 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=7.95D-05 DE=-4.79D-06 OVMax= 4.61D-04 Cycle 9 Pass 1 IDiag 1: E=-0.930472499615981 Delta-E= 0.000000171144 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin=-0.930472670759771 IErMin= 6 ErrMin= 3.80D-05 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-03-0.466D-02 0.162D-01 0.195D-01 0.982D-01-0.225D+00 Coeff-Com: 0.109D+01 Coeff: 0.768D-03-0.466D-02 0.162D-01 0.195D-01 0.982D-01-0.225D+00 Coeff: 0.109D+01 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=6.56D-05 DE= 1.71D-07 OVMax= 3.86D-04 Cycle 10 Pass 1 IDiag 1: E=-0.930472661813053 Delta-E= -0.000000162197 Rises=F Damp=F DIIS: error= 5.34D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin=-0.930472670759771 IErMin= 8 ErrMin= 5.34D-06 ErrMax= 5.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-05 0.726D-03-0.343D-02-0.115D-02 0.372D-02 0.196D-02 Coeff-Com: -0.194D-01 0.102D+01 Coeff: -0.766D-05 0.726D-03-0.343D-02-0.115D-02 0.372D-02 0.196D-02 Coeff: -0.194D-01 0.102D+01 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=2.85D-06 DE=-1.62D-07 OVMax= 1.67D-05 Cycle 11 Pass 1 IDiag 1: E=-0.930472662123740 Delta-E= -0.000000000311 Rises=F Damp=F DIIS: error= 7.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin=-0.930472670759771 IErMin= 9 ErrMin= 7.05D-07 ErrMax= 7.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-12 BMatP= 5.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-05-0.178D-03 0.934D-03-0.811D-06-0.228D-02 0.207D-02 Coeff-Com: -0.692D-02-0.159D+00 0.117D+01 Coeff: -0.611D-05-0.178D-03 0.934D-03-0.811D-06-0.228D-02 0.207D-02 Coeff: -0.692D-02-0.159D+00 0.117D+01 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=4.07D-07 DE=-3.11D-10 OVMax= 2.38D-06 Cycle 12 Pass 1 IDiag 1: E=-0.930472662128980 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 6 EnMin=-0.930472670759771 IErMin=10 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-13 BMatP= 9.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.470D-06 0.118D-04-0.668D-04 0.177D-04 0.182D-03-0.203D-03 Coeff-Com: 0.783D-03-0.109D-01-0.134D-01 0.102D+01 Coeff: 0.470D-06 0.118D-04-0.668D-04 0.177D-04 0.182D-03-0.203D-03 Coeff: 0.783D-03-0.109D-01-0.134D-01 0.102D+01 Gap= 0.006 Goal= None Shift= 0.000 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=3.65D-09 MaxDP=7.97D-08 DE=-5.24D-12 OVMax= 4.69D-07 SCF Done: E(UB-LYP) = -0.930472662129 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0545 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.823443173875D-01 PE=-2.147717456333D+00 EE= 2.026061746686D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Jan 20 14:07:40 2021, MaxMem= 33554432 cpu: 1.4 (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 0.12347246D+02 **** Warning!!: The smallest alpha delta epsilon is 0.58841223D-02 **** Warning!!: The largest beta MO coefficient is 0.12347246D+02 **** Warning!!: The smallest beta delta epsilon is 0.58841223D-02 Leave Link 801 at Wed Jan 20 14:07:41 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Keep J ints in memory in canonical form, NReq=5029997. 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: Generating guess from densities on rwf. 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: 2 dimension of matrix: 138 Iteration 1 Dimension 2 NMult 0 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 1.655043259187072 Root 2 : 9.403271114102443 Iteration 2 Dimension 4 NMult 2 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.654975813867035 Change is -0.000067445320037 Root 2 : 9.403237120451152 Change is -0.000033993651292 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 3.106 Y2= 2.106 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 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 1.6882 2.8499 0.1156 2 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 -0.0937 0.0088 0.0962 2 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 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 -0.7081 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 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 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.1581 0.1581 0.1054 2 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: 1.000-?Sym 1.6550 eV 749.16 nm f=0.1156 =0.000 1A -> 2A 1.24522 1B -> 2B 1.24522 1A <- 2A -1.02553 1B <- 2B -1.02553 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -0.869653417421 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 3.000-?Sym 9.4032 eV 131.85 nm f=0.0000 =2.000 1A -> 3A 0.70718 1B -> 3B -0.70718 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46. Leave Link 914 at Wed Jan 20 14:07:42 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Scan completed. Summary of the potential surface scan: N R SCF CIS ---- --------- ----------- ----------- 1 0.5000 -1.09895 -0.62244 2 0.5500 -1.13088 -0.67712 3 0.6000 -1.15105 -0.72026 4 0.6500 -1.16286 -0.75529 5 0.7000 -1.16867 -0.78452 6 0.7500 -1.17015 -0.80950 7 0.8000 -1.16847 -0.83140 8 0.8500 -1.16451 -0.85092 9 0.9000 -1.15891 -0.86856 10 0.9500 -1.15216 -0.88472 11 1.0000 -1.14460 -0.89953 12 1.0500 -1.13652 -0.91335 13 1.1000 -1.12812 -0.92612 14 1.1500 -1.11956 -0.93818 15 1.2000 -1.11096 -0.94946 16 1.2500 -1.10241 -0.96019 17 1.3000 -1.09399 -0.97056 18 1.3500 -1.08573 -0.98132 19 1.4000 -1.07769 -0.99211 20 1.4500 -1.06989 -1.00407 21 1.5000 -1.06235 -1.01929 22 1.5500 -1.05509 -1.01929 23 1.6000 -1.04810 -0.77620 24 1.6500 -1.04141 -0.77620 25 1.7000 -1.03500 -0.77896 26 1.7500 -1.02887 -0.77896 27 1.8000 -1.02303 -0.78198 28 1.8500 -1.01746 -0.78198 29 1.9000 -1.01217 -0.78198 30 1.9500 -1.00713 -0.78198 31 2.0000 -1.00235 -0.78198 32 2.0500 -0.99782 -0.78198 33 2.1000 -0.99352 -0.79254 34 2.1500 -0.98945 -0.79449 35 2.2000 -0.98560 -0.79648 36 2.2500 -0.98196 -0.79850 37 2.3000 -0.97851 -0.80057 38 2.3500 -0.97526 -0.80266 39 2.4000 -0.97219 -0.80479 40 2.4500 -0.96930 -0.80694 41 2.5000 -0.96657 -0.80910 42 2.5500 -0.96399 -0.81129 43 2.6000 -0.96157 -0.81349 44 2.6500 -0.95928 -0.81569 45 2.7000 -0.95713 -0.81791 46 2.7500 -0.95511 -0.82012 47 2.8000 -0.95321 -0.82234 48 2.8500 -0.95142 -0.82455 49 2.9000 -0.94973 -0.82676 50 2.9500 -0.94815 -0.82896 51 3.0000 -0.94667 -0.83114 52 3.0500 -0.94527 -0.83331 53 3.1000 -0.94397 -0.83547 54 3.1500 -0.94274 -0.83760 55 3.2000 -0.94158 -0.83972 56 3.2500 -0.94050 -0.84181 57 3.3000 -0.93949 -0.84387 58 3.3500 -0.93854 -0.84591 59 3.4000 -0.93764 -0.84793 60 3.4500 -0.93681 -0.84991 61 3.5000 -0.93603 -0.85187 62 3.5500 -0.93529 -0.85379 63 3.6000 -0.93460 -0.85569 64 3.6500 -0.93396 -0.85755 65 3.7000 -0.93336 -0.85938 66 3.7500 -0.93279 -0.86118 67 3.8000 -0.93227 -0.86294 68 3.8500 -0.93177 -0.86467 69 3.9000 -0.93131 -0.86636 70 3.9500 -0.93088 -0.86803 71 4.0000 -0.93047 -0.86965 ---- --------- ----------- ----------- Leave Link 108 at Wed Jan 20 14:07:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-1-6\Scan\UBLYP TD-FC\CC-pVQZ\H2\EMONINO\20-Jan-2021\1 \\#P BLYP UHF/cc-pvqz TD=(NStates=10) 6D 10F guess=mix pop=full nosym scan\\h2 molecule\\0,1\H\H,1,R\\R=0.5,s,70,0.05\\Version=ES64L-G09RevD .01\HF=-1.0989453,-1.1308826,-1.151049,-1.1628609,-1.1686731,-1.170145 2,-1.168468,-1.1645098,-1.1589126,-1.1521559,-1.1446005,-1.1365196,-1. 1281203,-1.1195606,-1.1109608,-1.1024125,-1.0939853,-1.0857317,-1.0776 906,-1.0698904,-1.0623511,-1.055086,-1.0481032,-1.0414068,-1.0349975,- 1.0288736,-1.0230311,-1.0174648,-1.0121683,-1.0071339,-1.0023536,-0.99 78188,-0.9935207,-0.9894503,-0.9855984,-0.9819558,-0.9785133,-0.975262 ,-0.9721932,-0.9692978,-0.9665672,-0.9639932,-0.9615678,-0.9592835,-0. 9571329,-0.9551091,-0.9532055,-0.9514158,-0.9497336,-0.9481532,-0.9466 687,-0.9452746,-0.9439657,-0.9427371,-0.9415842,-0.9405026,-0.939488,- 0.9385367,-0.9376449,-0.936809,-0.9360256,-0.9352918,-0.9346044,-0.933 9607,-0.933358,-0.9327939,-0.9322659,-0.9317718,-0.9313095,-0.9308771, -0.9304727\S2=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.\S2-1=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.\S2A=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\RMSD=5.030e-10,2.205e-10,5.072e-09,4.6 85e-09,4.422e-09,5.899e-09,4.980e-09,4.392e-09,2.962e-09,2.411e-09,7.9 21e-09,4.645e-09,3.218e-09,2.972e-09,9.419e-10,3.533e-09,1.921e-09,2.4 73e-09,5.985e-09,9.064e-09,9.510e-10,2.381e-09,1.167e-09,7.894e-09,1.6 58e-09,5.602e-09,9.836e-10,1.973e-09,1.198e-09,8.845e-11,1.231e-09,4.7 91e-09,5.221e-09,4.216e-09,1.545e-09,1.425e-09,8.460e-09,1.354e-09,8.4 75e-10,7.217e-09,9.787e-09,2.452e-10,1.744e-09,1.780e-10,3.713e-10,1.3 27e-10,7.001e-10,3.404e-09,4.364e-09,2.867e-09,1.756e-10,9.443e-09,3.4 27e-09,8.261e-11,9.234e-09,3.115e-09,4.874e-10,9.111e-10,9.025e-09,1.2 48e-10,1.528e-09,5.578e-10,2.491e-10,9.980e-09,2.507e-09,1.903e-09,9.7 28e-09,1.808e-09,7.811e-09,3.131e-09,3.654e-09\PG=D*H [C*(H1.H1)]\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 7 minutes 39.0 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 14:07:42 2021.