diff --git a/output/H2/TDDFT/h2_scan_uhf_b3lyp.com b/output/H2/TDDFT/h2_scan_uhf_b3lyp.com new file mode 100644 index 0000000..b298abd --- /dev/null +++ b/output/H2/TDDFT/h2_scan_uhf_b3lyp.com @@ -0,0 +1,10 @@ +#P B3LYP UHF/cc-pvqz TD=(NStates=15,Singlets) 6D 10F guess=mix pop=full nosym scan + +h2 molecule + +0 1 +h +h 1 R + +R 0.5 70 0.05 + diff --git a/output/H2/TDDFT/h2_scan_uhf_b3lyp.log b/output/H2/TDDFT/h2_scan_uhf_b3lyp.log new file mode 100644 index 0000000..9cb98e2 --- /dev/null +++ b/output/H2/TDDFT/h2_scan_uhf_b3lyp.log @@ -0,0 +1,48199 @@ + 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-35033.inp" -scrdir="./" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35034. + + 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 + 19-Jan-2021 + ****************************************** + ---------------------------------------------------------------------- + #P B3LYP UHF/cc-pvqz TD=(NStates=15,Singlets) 6D 10F guess=mix pop=ful + l nosym scan + ---------------------------------------------------------------------- + 1/38=1,60=1/1,8; + 2/12=2,15=1,17=6,18=5,29=3,40=1/2; + 3/5=16,6=2,8=22,11=2,16=1,25=1,30=1,74=-5,116=2/1,2,8,3; + 4/13=-1/1; + 5/5=2,38=5/2; + 8/6=1,10=1,108=15/1; + 9/41=15,42=1,48=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=-5,116=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=15/1; + 9/41=15,42=1,48=1,49=4,70=2/14; + 1/60=1/8(-6); + 99/9=1/99; + Leave Link 1 at Tue Jan 19 19:18:56 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 Tue Jan 19 19:18:56 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 Tue Jan 19 19:18:56 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 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 Tue Jan 19 19:18:56 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 1.0583544172 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:18:56 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= 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 Tue Jan 19 19:18:57 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:18:57 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:18:57 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 Tue Jan 19 19:18:57 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 R1 and R2 ints in memory in canonical form, NReq=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.529881340586108 + DIIS: error= 9.14D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.529881340586108 IErMin= 1 ErrMin= 9.14D-02 + ErrMax= 9.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-01 BMatP= 5.26D-01 + IDIUse=3 WtCom= 8.63D-02 WtEn= 9.14D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + GapD= 0.118 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.45D-01 MaxDP=6.41D+00 OVMax= 6.48D-01 + + Cycle 2 Pass 0 IDiag 1: + E=-0.819289926806480 Delta-E= -0.289408586220 Rises=F Damp=T + DIIS: error= 4.81D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.819289926806480 IErMin= 2 ErrMin= 4.81D-02 + ErrMax= 4.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 5.26D-01 + IDIUse=3 WtCom= 5.19D-01 WtEn= 4.81D-01 + Coeff-Com: -0.604D+00 0.160D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.313D+00 0.131D+01 + Gap= 0.585 Goal= None Shift= 0.000 + Gap= 0.585 Goal= None Shift= 0.000 + RMSDP=1.23D-01 MaxDP=3.21D+00 DE=-2.89D-01 OVMax= 9.18D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -1.10513328387161 Delta-E= -0.285843357065 Rises=F Damp=F + DIIS: error= 1.43D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.10513328387161 IErMin= 3 ErrMin= 1.43D-02 + ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-03 BMatP= 1.16D-01 + IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01 + Coeff-Com: 0.331D+00-0.902D+00 0.157D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.283D+00-0.773D+00 0.149D+01 + Gap= 0.563 Goal= None Shift= 0.000 + Gap= 0.563 Goal= None Shift= 0.000 + RMSDP=2.80D-03 MaxDP=8.32D-02 DE=-2.86D-01 OVMax= 6.87D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -1.10952303661322 Delta-E= -0.004389752742 Rises=F Damp=F + DIIS: error= 7.49D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.10952303661322 IErMin= 4 ErrMin= 7.49D-03 + ErrMax= 7.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-03 BMatP= 8.86D-03 + IDIUse=3 WtCom= 9.25D-01 WtEn= 7.49D-02 + Coeff-Com: 0.288D-01-0.106D+00 0.406D+00 0.671D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.267D-01-0.982D-01 0.375D+00 0.696D+00 + Gap= 0.578 Goal= None Shift= 0.000 + Gap= 0.578 Goal= None Shift= 0.000 + RMSDP=7.82D-04 MaxDP=2.83D-02 DE=-4.39D-03 OVMax= 1.43D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -1.11008059514195 Delta-E= -0.000557558529 Rises=F Damp=F + DIIS: error= 1.45D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.11008059514195 IErMin= 5 ErrMin= 1.45D-03 + ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-05 BMatP= 1.68D-03 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02 + Coeff-Com: 0.103D-02 0.219D-02-0.107D+00-0.337D+00 0.144D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.102D-02 0.216D-02-0.106D+00-0.332D+00 0.143D+01 + Gap= 0.578 Goal= None Shift= 0.000 + Gap= 0.578 Goal= None Shift= 0.000 + RMSDP=7.22D-05 MaxDP=2.22D-03 DE=-5.58D-04 OVMax= 4.80D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -1.11011089155406 Delta-E= -0.000030296412 Rises=F Damp=F + DIIS: error= 1.32D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.11011089155406 IErMin= 6 ErrMin= 1.32D-04 + ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-07 BMatP= 5.84D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 + Coeff-Com: 0.469D-03-0.993D-03 0.605D-02 0.366D-01-0.102D+00 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.468D-03-0.991D-03 0.604D-02 0.366D-01-0.102D+00 0.106D+01 + Gap= 0.578 Goal= None Shift= 0.000 + Gap= 0.578 Goal= None Shift= 0.000 + RMSDP=4.41D-06 MaxDP=1.31D-04 DE=-3.03D-05 OVMax= 2.63D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -1.11010400957092 Delta-E= 0.000006881983 Rises=F Damp=F + DIIS: error= 2.92D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.11010400957092 IErMin= 1 ErrMin= 2.92D-05 + ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 3.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.578 Goal= None Shift= 0.000 + Gap= 0.578 Goal= None Shift= 0.000 + RMSDP=4.41D-06 MaxDP=1.31D-04 DE= 6.88D-06 OVMax= 1.72D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -1.11010401168700 Delta-E= -0.000000002116 Rises=F Damp=F + DIIS: error= 1.23D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.11010401168700 IErMin= 2 ErrMin= 1.23D-06 + ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-11 BMatP= 3.65D-08 + 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= 0.578 Goal= None Shift= 0.000 + Gap= 0.578 Goal= None Shift= 0.000 + RMSDP=2.31D-07 MaxDP=4.78D-06 DE=-2.12D-09 OVMax= 3.52D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -1.11010401171133 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 4.15D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.11010401171133 IErMin= 3 ErrMin= 4.15D-07 + ErrMax= 4.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 6.46D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.519D-03-0.683D-01 0.107D+01 + Coeff: 0.519D-03-0.683D-01 0.107D+01 + Gap= 0.578 Goal= None Shift= 0.000 + Gap= 0.578 Goal= None Shift= 0.000 + RMSDP=2.12D-08 MaxDP=6.18D-07 DE=-2.43D-11 OVMax= 1.06D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -1.11010401171352 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.25D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.11010401171352 IErMin= 4 ErrMin= 1.25D-07 + ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-13 BMatP= 3.79D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.270D-02-0.902D-01-0.561D-01 0.114D+01 + Coeff: 0.270D-02-0.902D-01-0.561D-01 0.114D+01 + Gap= 0.578 Goal= None Shift= 0.000 + Gap= 0.578 Goal= None Shift= 0.000 + RMSDP=6.89D-09 MaxDP=1.95D-07 DE=-2.19D-12 OVMax= 4.06D-07 + + SCF Done: E(UB3LYP) = -1.11010401171 A.U. after 10 cycles + NFock= 10 Conv=0.69D-08 -V/T= 1.7594 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.461787322547D+00 PE=-4.339443898522D+00 EE= 7.091981470820D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:18:59 2021, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12757874D+03 + + + **** Warning!!: The largest beta MO coefficient is 0.12757874D+03 + + Leave Link 801 at Tue Jan 19 19:18:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=12805672. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: + 60 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: 240 roots to seek: 60 dimension of matrix: 138 + Iteration 1 Dimension 60 NMult 0 NNew 60 + CISAX will form 60 AO SS matrices at one time. + NMat= 60 NSing= 60 JSym2X= 0. + New state 2 was old state 3 + New state 3 was old state 2 + New state 5 was old state 7 + New state 6 was old state 8 + New state 7 was old state 6 + New state 8 was old state 5 + New state 12 was old state 14 + New state 14 was old state 16 + Excitation Energies [eV] at current iteration: + Root 1 : 13.368188620476120 + Root 2 : 14.498647741505200 + Root 3 : 14.619583402244860 + Root 4 : 16.327583853126220 + Root 5 : 18.974943575781210 + Root 6 : 18.974943575783360 + Root 7 : 21.601208568199160 + Root 8 : 21.601208568203380 + Root 9 : 21.771295220765160 + Root 10 : 24.708193229968830 + Root 11 : 28.386547893878100 + Root 12 : 28.695897836114510 + Root 13 : 28.695897836115100 + Root 14 : 29.196956145781570 + Root 15 : 29.196956145783490 + Root 16 : 29.410108820994490 + Root 17 : 32.899178384266090 + Root 18 : 35.943791375765330 + Root 19 : 36.942458044071190 + Root 20 : 37.541887531278950 + Root 21 : 45.449418271303240 + Root 22 : 48.788055118033900 + Root 23 : 49.520597305761200 + Root 24 : 49.520597305769650 + Root 25 : 53.116267165858980 + Root 26 : 53.116267165873980 + Root 27 : 56.344165572673200 + Root 28 : 56.344165875087150 + Root 29 : 58.061019957990460 + Root 30 : 58.061020149074420 + Root 31 : 62.330911739967800 + Root 32 : 64.268405045309620 + Root 33 : 64.268405045315460 + Root 34 : 64.472643531389620 + Root 35 : 65.650375382872270 + Root 36 : 65.650375382875130 + Root 37 : 72.715637232318200 + Root 38 : 72.715639132265000 + Root 39 : 73.561191865777470 + Root 40 : 73.561194506622670 + Root 41 : 73.932821989098940 + Root 42 : 73.932821989099240 + Root 43 : 74.936053561663330 + Root 44 : 74.936053561663940 + Root 45 : 78.536905532258230 + Root 46 : 79.985769646677530 + Root 47 : 80.831126847213600 + Root 48 : 81.668603743423160 + Root 49 : 90.557613569886880 + Root 50 : 93.890557455550560 + Root 51 : 104.776665914379700 + Root 52 : 106.307743648676000 + Root 53 : 106.835403495625800 + Root 54 : 106.835403495668400 + Root 55 : 108.260217464537800 + Root 56 : 108.260217464576500 + Root 57 : 113.804011987143000 + Root 58 : 113.804011987157100 + Root 59 : 116.801180364064000 + Root 60 : 116.801180364088000 + Iteration 2 Dimension 90 NMult 60 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001588163658740 + Root 2 not converged, maximum delta is 0.002637915621167 + Root 3 not converged, maximum delta is 0.001236841362678 + Root 4 not converged, maximum delta is 0.004461716661765 + Root 5 not converged, maximum delta is 0.026508817521104 + Root 6 not converged, maximum delta is 0.026508817521149 + Root 7 not converged, maximum delta is 0.046500615911073 + Root 8 not converged, maximum delta is 0.046500615911110 + Root 9 not converged, maximum delta is 0.002668570651495 + Root 10 not converged, maximum delta is 0.003514352887091 + Root 11 not converged, maximum delta is 0.002762084046991 + Root 12 not converged, maximum delta is 0.391634253311923 + Root 13 not converged, maximum delta is 0.391634253311870 + Root 14 not converged, maximum delta is 0.002140764135124 + Root 15 not converged, maximum delta is 0.002140764135114 + Excitation Energies [eV] at current iteration: + Root 1 : 13.367612825897300 Change is -0.000575794578821 + Root 2 : 14.496949305147890 Change is -0.001698436357310 + Root 3 : 14.619227601814410 Change is -0.000355800430444 + Root 4 : 16.323111506173890 Change is -0.004472346952325 + Root 5 : 18.974577594631100 Change is -0.000365981150106 + Root 6 : 18.974577594632890 Change is -0.000365981150474 + Root 7 : 21.600097089274480 Change is -0.001111478924678 + Root 8 : 21.600097089278140 Change is -0.001111478925240 + Root 9 : 21.769590473613700 Change is -0.001704747151463 + Root 10 : 24.705129019542460 Change is -0.003064210426370 + Root 11 : 28.385182193863500 Change is -0.001365700014601 + Root 12 : 28.695789443880280 Change is -0.000108392234223 + Root 13 : 28.695789443880810 Change is -0.000108392234295 + Root 14 : 29.196022282648100 Change is -0.000933863133468 + Root 15 : 29.196022282649660 Change is -0.000933863133824 + Iteration 3 Dimension 112 NMult 90 NNew 22 + CISAX will form 22 AO SS matrices at one time. + NMat= 22 NSing= 22 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.008942425016526 + Root 8 not converged, maximum delta is 0.008942425016441 + Root 9 has converged. + Root 10 has converged. + Root 11 has converged. + Root 12 not converged, maximum delta is 0.031667986353040 + Root 13 not converged, maximum delta is 0.031667986353144 + Root 14 not converged, maximum delta is 0.026650789610183 + Root 15 not converged, maximum delta is 0.026650789610098 + Excitation Energies [eV] at current iteration: + Root 1 : 13.367612643246640 Change is -0.000000182650659 + Root 2 : 14.496949275852170 Change is -0.000000029295719 + Root 3 : 14.619227531768940 Change is -0.000000070045477 + Root 4 : 16.323106687992330 Change is -0.000004818181565 + Root 5 : 18.974577589206490 Change is -0.000000005424616 + Root 6 : 18.974577589209340 Change is -0.000000005423550 + Root 7 : 21.600097080086470 Change is -0.000000009188012 + Root 8 : 21.600097080091110 Change is -0.000000009187030 + Root 9 : 21.769589732149040 Change is -0.000000741464653 + Root 10 : 24.705127704275620 Change is -0.000001315266843 + Root 11 : 28.385182102227580 Change is -0.000000091635914 + Root 12 : 28.695789349650920 Change is -0.000000094229370 + Root 13 : 28.695789349651410 Change is -0.000000094229400 + Root 14 : 29.196021973029100 Change is -0.000000309618995 + Root 15 : 29.196021973030760 Change is -0.000000309618910 + 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= 2.22D-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= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 4 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= 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=-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= 1.001 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= 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= 1.002 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= 10 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= 11 X2= 1.000 Y2= 0.000 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= 12 X2= 1.000 Y2= 0.000 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.8934 0.7982 0.2859 + 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 0.8398 0.6079 0.0000 1.0748 0.5688 + 8 -0.6079 0.8398 0.0000 1.0748 0.5688 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.6857 0.4702 0.2846 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.4781 0.2286 0.2837 + 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 -0.6182 -0.4475 0.0000 0.5824 0.4891 + 8 0.4475 -0.6182 0.0000 0.5824 0.4891 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.6240 0.3894 0.2859 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.2114 -0.2920 0.0000 + 8 0.2920 0.2114 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0508 -0.0580 0.0000 + 15 -0.0580 -0.0508 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 -0.4518 0.0000 0.0000 0.0000 + 4 -0.6399 -0.6399 -0.5818 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 -0.2920 -0.2114 + 8 0.0000 0.0000 0.0000 0.0000 0.2114 -0.2920 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.5896 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 -0.8029 -0.7031 + 15 0.0000 0.0000 0.0000 0.0000 -0.7031 0.8029 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 -125.5464 125.5464 0.0000 0.0000 + 8 125.5464 -125.5464 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.4272 0.4272 0.2848 + 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 -0.5191 -0.2720 0.0000 0.7911 0.5274 + 8 -0.2720 -0.5191 0.0000 0.7911 0.5274 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.4279 0.4279 0.2853 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 13.3676 eV 92.75 nm f=0.0000 =2.000 + 1A -> 2A -0.69700 + 1A -> 6A -0.11992 + 1B -> 2B 0.69700 + 1B -> 6B 0.11992 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.618853264902 + 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 14.4969 eV 85.52 nm f=0.0000 =2.000 + 1A -> 3A -0.70517 + 1B -> 3B 0.70517 + + Excited state symmetry could not be determined. + Excited State 3: 1.000-?Sym 14.6192 eV 84.81 nm f=0.2859 =0.000 + 1A -> 2A 0.70623 + 1B -> 2B 0.70623 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 16.3231 eV 75.96 nm f=0.0000 =0.000 + 1A -> 3A 0.70630 + 1B -> 3B 0.70630 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 18.9746 eV 65.34 nm f=0.0000 =2.000 + 1A -> 4A 0.60292 + 1A -> 5A 0.36833 + 1B -> 4B -0.43707 + 1B -> 5B -0.55511 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 18.9746 eV 65.34 nm f=0.0000 =2.000 + 1A -> 4A -0.36833 + 1A -> 5A 0.60292 + 1B -> 4B 0.55511 + 1B -> 5B -0.43707 + + Excited state symmetry could not be determined. + Excited State 7: 1.000-?Sym 21.6001 eV 57.40 nm f=0.5688 =0.000 + 1A -> 4A 0.55014 + 1A -> 5A 0.44447 + 1B -> 4B 0.36110 + 1B -> 5B 0.60813 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 21.6001 eV 57.40 nm f=0.5688 =0.000 + 1A -> 4A 0.44447 + 1A -> 5A -0.55014 + 1B -> 4B 0.60813 + 1B -> 5B -0.36110 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 21.7696 eV 56.95 nm f=0.0000 =2.000 + 1A -> 2A 0.12070 + 1A -> 6A -0.69433 + 1B -> 2B -0.12070 + 1B -> 6B 0.69433 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 24.7051 eV 50.19 nm f=0.2846 =0.000 + 1A -> 6A 0.70588 + 1B -> 6B 0.70588 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 28.3852 eV 43.68 nm f=0.0000 =2.000 + 1A -> 7A -0.70561 + 1B -> 7B 0.70561 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 28.6958 eV 43.21 nm f=0.0000 =2.000 + 1A -> 8A 0.70630 + 1B -> 8B -0.57523 + 1B -> 9B 0.41072 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 28.6958 eV 43.21 nm f=0.0000 =2.000 + 1A -> 9A 0.70630 + 1B -> 8B -0.41072 + 1B -> 9B -0.57523 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 29.1960 eV 42.47 nm f=0.0000 =0.000 + 1A -> 8A 0.14963 + 1A -> 9A 0.69104 + 1B -> 8B 0.50483 + 1B -> 9B 0.49505 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 29.1960 eV 42.47 nm f=0.0000 =0.000 + 1A -> 8A 0.69104 + 1A -> 9A -0.14963 + 1B -> 8B 0.49505 + 1B -> 9B -0.50483 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:19:12 2021, MaxMem= 33554432 cpu: 11.9 + (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 -- -0.49457 + Alpha virt. eigenvalues -- 0.08306 0.11805 0.33357 0.33357 0.42876 + Alpha virt. eigenvalues -- 0.65271 0.66030 0.66030 0.84258 0.95623 + Alpha virt. eigenvalues -- 1.33003 1.50235 1.50235 1.76795 1.76795 + Alpha virt. eigenvalues -- 1.95125 2.02186 2.02186 2.35188 2.35188 + Alpha virt. eigenvalues -- 2.40467 2.40467 2.58566 2.59257 3.03251 + Alpha virt. eigenvalues -- 3.54735 3.62441 3.62441 3.90547 3.90547 + Alpha virt. eigenvalues -- 4.83578 5.36110 5.45302 5.45302 5.50710 + Alpha virt. eigenvalues -- 5.50710 6.55493 6.55493 6.57801 6.57801 + Alpha virt. eigenvalues -- 6.65101 6.81350 6.81350 6.87689 6.87689 + Alpha virt. eigenvalues -- 6.94048 7.16572 7.16572 7.52267 7.52268 + Alpha virt. eigenvalues -- 8.47894 8.61554 8.76761 8.76761 9.29661 + Alpha virt. eigenvalues -- 9.78235 9.78235 10.37279 10.37279 10.92008 + Alpha virt. eigenvalues -- 10.98650 10.98652 13.17239 13.40502 14.78448 + Alpha virt. eigenvalues -- 14.78448 17.94701 26.98934 33.80013 + Beta occ. eigenvalues -- -0.49457 + Beta virt. eigenvalues -- 0.08306 0.11805 0.33357 0.33357 0.42876 + Beta virt. eigenvalues -- 0.65271 0.66030 0.66030 0.84258 0.95623 + Beta virt. eigenvalues -- 1.33003 1.50235 1.50235 1.76795 1.76795 + Beta virt. eigenvalues -- 1.95125 2.02186 2.02186 2.35188 2.35188 + Beta virt. eigenvalues -- 2.40467 2.40467 2.58566 2.59257 3.03251 + Beta virt. eigenvalues -- 3.54735 3.62441 3.62441 3.90547 3.90547 + Beta virt. eigenvalues -- 4.83578 5.36110 5.45302 5.45302 5.50710 + Beta virt. eigenvalues -- 5.50710 6.55493 6.55493 6.57801 6.57801 + Beta virt. eigenvalues -- 6.65101 6.81350 6.81350 6.87689 6.87689 + Beta virt. eigenvalues -- 6.94048 7.16572 7.16572 7.52267 7.52268 + Beta virt. eigenvalues -- 8.47894 8.61554 8.76761 8.76761 9.29661 + Beta virt. eigenvalues -- 9.78235 9.78235 10.37279 10.37279 10.92008 + Beta virt. eigenvalues -- 10.98650 10.98652 13.17239 13.40502 14.78448 + Beta virt. eigenvalues -- 14.78448 17.94701 26.98934 33.80013 + Alpha Molecular Orbital Coefficients: + 1 2 3 4 5 + O V V V V + Eigenvalues -- -0.49457 0.08306 0.11805 0.33357 0.33357 + 1 1 H 1S 0.09440 0.02472 0.01648 0.00000 0.00000 + 2 2S 0.20713 -0.19200 0.05930 0.00000 0.00000 + 3 3S 0.22838 -3.06203 1.21004 0.00000 0.00000 + 4 4S 0.07434 4.04288 -1.01323 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.10490 -0.38707 + 6 5PY 0.00000 0.00000 0.00000 -0.38707 0.10490 + 7 5PZ 0.01404 -0.04341 -0.03192 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.37412 1.38055 + 9 6PY 0.00000 0.00000 0.00000 1.38055 -0.37412 + 10 6PZ -0.01645 -0.08478 0.08206 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.20103 -0.74182 + 12 7PY 0.00000 0.00000 0.00000 -0.74182 0.20103 + 13 7PZ 0.00592 -0.64206 -0.13419 0.00000 0.00000 + 14 8XX 0.00074 0.01475 -0.01670 0.00000 0.00000 + 15 8YY 0.00074 0.01475 -0.01670 0.00000 0.00000 + 16 8ZZ 0.00372 -0.00738 -0.04117 0.00000 0.00000 + 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0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0831 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4349 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.4349 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1.5362 YYYY= -1.5362 ZZZZ= -2.3660 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -0.5121 XXZZ= -0.6738 YYZZ= -0.6738 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.058354417180D+00 E-N=-4.339443988025D+00 KE= 1.461787322547D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -0.494573 0.730894 + 2 V 0.083064 0.230600 + 3 V 0.118051 0.340608 + 4 V 0.333572 0.581249 + 5 V 0.333572 0.581249 + 6 V 0.428765 0.756696 + 7 V 0.652706 0.876250 + 8 V 0.660304 0.822974 + 9 V 0.660304 0.822974 + 10 V 0.842580 1.284962 + 11 V 0.956230 1.132155 + 12 V 1.330029 1.892802 + 13 V 1.502353 1.944122 + 14 V 1.502353 1.944122 + 15 V 1.767948 2.111430 + 16 V 1.767948 2.111430 + 17 V 1.951253 2.374358 + 18 V 2.021864 2.330417 + 19 V 2.021864 2.330417 + 20 V 2.351875 2.618481 + 21 V 2.351875 2.618481 + 22 V 2.404668 2.703265 + 23 V 2.404668 2.703265 + 24 V 2.585659 3.310709 + 25 V 2.592568 2.843469 + 26 V 3.032515 3.953003 + 27 V 3.547348 3.938605 + 28 V 3.624406 3.996611 + 29 V 3.624406 3.996611 + 30 V 3.905465 4.552448 + 31 V 3.905465 4.552448 + 32 V 4.835782 5.496032 + 33 V 5.361095 5.868954 + 34 V 5.453024 5.982495 + 35 V 5.453024 5.982495 + 36 V 5.507103 6.059021 + 37 V 5.507103 6.059021 + 38 V 6.554928 7.216774 + 39 V 6.554929 7.216774 + 40 V 6.578009 7.074373 + 41 V 6.578009 7.074373 + 42 V 6.651005 7.881766 + 43 V 6.813496 7.292898 + 44 V 6.813496 7.292898 + 45 V 6.876890 7.446841 + 46 V 6.876890 7.446841 + 47 V 6.940480 7.900314 + 48 V 7.165723 7.653182 + 49 V 7.165723 7.653182 + 50 V 7.522670 8.301255 + 51 V 7.522680 8.301256 + 52 V 8.478938 9.905398 + 53 V 8.615541 9.339414 + 54 V 8.767609 9.874828 + 55 V 8.767609 9.874828 + 56 V 9.296606 10.223534 + 57 V 9.782350 10.668199 + 58 V 9.782350 10.668199 + 59 V 10.372795 11.319062 + 60 V 10.372795 11.319062 + 61 V 10.920077 11.862846 + 62 V 10.986502 11.845463 + 63 V 10.986523 11.845464 + 64 V 13.172387 14.921827 + 65 V 13.405024 14.943550 + 66 V 14.784482 15.941159 + 67 V 14.784482 15.941159 + 68 V 17.947011 19.298440 + 69 V 26.989339 31.080824 + 70 V 33.800132 38.939539 + Orbital energies and kinetic energies (beta): + 1 2 + 1 O -0.494573 0.730894 + 2 V 0.083064 0.230600 + 3 V 0.118051 0.340608 + 4 V 0.333572 0.581249 + 5 V 0.333572 0.581249 + 6 V 0.428765 0.756696 + 7 V 0.652706 0.876250 + 8 V 0.660304 0.822974 + 9 V 0.660304 0.822974 + 10 V 0.842580 1.284962 + 11 V 0.956230 1.132155 + 12 V 1.330029 1.892802 + 13 V 1.502353 1.944122 + 14 V 1.502353 1.944122 + 15 V 1.767948 2.111430 + 16 V 1.767948 2.111430 + 17 V 1.951253 2.374358 + 18 V 2.021864 2.330417 + 19 V 2.021864 2.330417 + 20 V 2.351875 2.618481 + 21 V 2.351875 2.618481 + 22 V 2.404668 2.703265 + 23 V 2.404668 2.703265 + 24 V 2.585659 3.310709 + 25 V 2.592568 2.843469 + 26 V 3.032515 3.953003 + 27 V 3.547348 3.938605 + 28 V 3.624406 3.996611 + 29 V 3.624406 3.996611 + 30 V 3.905465 4.552448 + 31 V 3.905465 4.552448 + 32 V 4.835782 5.496032 + 33 V 5.361095 5.868954 + 34 V 5.453024 5.982495 + 35 V 5.453024 5.982495 + 36 V 5.507103 6.059021 + 37 V 5.507103 6.059021 + 38 V 6.554928 7.216774 + 39 V 6.554929 7.216774 + 40 V 6.578009 7.074373 + 41 V 6.578009 7.074373 + 42 V 6.651005 7.881766 + 43 V 6.813496 7.292898 + 44 V 6.813496 7.292898 + 45 V 6.876890 7.446841 + 46 V 6.876890 7.446841 + 47 V 6.940480 7.900314 + 48 V 7.165723 7.653182 + 49 V 7.165723 7.653182 + 50 V 7.522670 8.301255 + 51 V 7.522680 8.301256 + 52 V 8.478938 9.905398 + 53 V 8.615541 9.339414 + 54 V 8.767609 9.874828 + 55 V 8.767609 9.874828 + 56 V 9.296606 10.223534 + 57 V 9.782350 10.668199 + 58 V 9.782350 10.668199 + 59 V 10.372795 11.319062 + 60 V 10.372795 11.319062 + 61 V 10.920077 11.862846 + 62 V 10.986502 11.845463 + 63 V 10.986523 11.845464 + 64 V 13.172387 14.921827 + 65 V 13.405024 14.943550 + 66 V 14.784482 15.941159 + 67 V 14.784482 15.941159 + 68 V 17.947011 19.298440 + 69 V 26.989339 31.080824 + 70 V 33.800132 38.939539 + Total kinetic energy from orbitals= 1.461787322547D+00 + Leave Link 601 at Tue Jan 19 19:19:12 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 Tue Jan 19 19:19:12 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 Tue Jan 19 19:19:12 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:19:13 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= 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 Tue Jan 19 19:19:13 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:19:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:19:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:19:14 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 R1 and R2 ints in memory in canonical form, NReq=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.14128193911772 + DIIS: error= 1.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.14128193911772 IErMin= 1 ErrMin= 1.06D-02 + ErrMax= 1.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-03 BMatP= 4.89D-03 + IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=5.18D-04 MaxDP=7.44D-03 OVMax= 0.00D+00 + + Cycle 2 Pass 0 IDiag 1: + E= -1.12947480077068 Delta-E= 0.011807138347 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 3.61D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -1.14128193911772 IErMin= 1 ErrMin= 1.06D-02 + ErrMax= 3.61D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.22D-02 BMatP= 4.89D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D+01-0.303D+00 + Coeff: 0.130D+01-0.303D+00 + Gap= 0.559 Goal= None Shift= 0.000 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=2.41D-03 MaxDP=6.23D-02 DE= 1.18D-02 OVMax= 7.41D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -1.14196702113184 Delta-E= -0.012492220361 Rises=F Damp=F + DIIS: error= 5.00D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.14196702113184 IErMin= 3 ErrMin= 5.00D-04 + ErrMax= 5.00D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.53D-06 BMatP= 4.89D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.455D-01 0.134D-02 0.104D+01 + Coeff: -0.455D-01 0.134D-02 0.104D+01 + Gap= 0.558 Goal= None Shift= 0.000 + Gap= 0.558 Goal= None Shift= 0.000 + RMSDP=1.52D-05 MaxDP=2.44D-04 DE=-1.25D-02 OVMax= 5.49D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -1.14196819734471 Delta-E= -0.000001176213 Rises=F Damp=F + DIIS: error= 7.57D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.14196819734471 IErMin= 4 ErrMin= 7.57D-06 + ErrMax= 7.57D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-09 BMatP= 8.53D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-02-0.137D-03-0.464D-01 0.104D+01 + Coeff: 0.197D-02-0.137D-03-0.464D-01 0.104D+01 + Gap= 0.558 Goal= None Shift= 0.000 + Gap= 0.558 Goal= None Shift= 0.000 + RMSDP=3.89D-07 MaxDP=6.46D-06 DE=-1.18D-06 OVMax= 9.84D-06 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -1.14196570207678 Delta-E= 0.000002495268 Rises=F Damp=F + DIIS: error= 1.07D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.14196570207678 IErMin= 1 ErrMin= 1.07D-05 + ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.03D-09 BMatP= 5.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.558 Goal= None Shift= 0.000 + Gap= 0.558 Goal= None Shift= 0.000 + RMSDP=3.89D-07 MaxDP=6.46D-06 DE= 2.50D-06 OVMax= 7.31D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -1.14196570253760 Delta-E= -0.000000000461 Rises=F Damp=F + DIIS: error= 5.07D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.14196570253760 IErMin= 2 ErrMin= 5.07D-07 + ErrMax= 5.07D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-11 BMatP= 5.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.225D-01 0.102D+01 + Coeff: -0.225D-01 0.102D+01 + Gap= 0.558 Goal= None Shift= 0.000 + Gap= 0.558 Goal= None Shift= 0.000 + RMSDP=7.75D-08 MaxDP=1.10D-06 DE=-4.61D-10 OVMax= 1.29D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -1.14196570254009 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.27D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.14196570254009 IErMin= 3 ErrMin= 1.27D-07 + ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.67D-13 BMatP= 1.08D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.718D-02 0.171D+00 0.836D+00 + Coeff: -0.718D-02 0.171D+00 0.836D+00 + Gap= 0.558 Goal= None Shift= 0.000 + Gap= 0.558 Goal= None Shift= 0.000 + RMSDP=2.98D-09 MaxDP=5.85D-08 DE=-2.49D-12 OVMax= 2.58D-07 + + SCF Done: E(UB3LYP) = -1.14196570254 A.U. after 7 cycles + NFock= 7 Conv=0.30D-08 -V/T= 1.8278 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.379557019361D+00 PE=-4.169907870814D+00 EE= 6.862447696590D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:19:15 2021, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.11508114D+03 + + + **** Warning!!: The largest beta MO coefficient is 0.11508114D+03 + + Leave Link 801 at Tue Jan 19 19:19:15 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 2 was old state 3 + New state 3 was old state 2 + New state 12 was old state 13 + New state 13 was old state 12 + New state 14 was old state 15 + New state 15 was old state 14 + Excitation Energies [eV] at current iteration: + Root 1 : 12.699063983529110 + Root 2 : 14.163365869463120 + Root 3 : 14.184890463736450 + Root 4 : 16.071857155704720 + Root 5 : 18.481736201259800 + Root 6 : 18.481736201272550 + Root 7 : 21.145439419640350 + Root 8 : 21.145439419651590 + Root 9 : 21.159295643725440 + Root 10 : 24.410644647264150 + Root 11 : 27.938240529247890 + Root 12 : 28.252801641107300 + Root 13 : 28.252801641134110 + Root 14 : 29.249857630511800 + Root 15 : 29.249857630932850 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001739733520557 + Root 2 not converged, maximum delta is 0.006301374676657 + Root 3 not converged, maximum delta is 0.004756214434881 + Root 4 not converged, maximum delta is 0.013317609433152 + Root 5 not converged, maximum delta is 0.516457258835064 + Root 6 not converged, maximum delta is 0.516457258834909 + New state 7 was old state 9 + Root 7 not converged, maximum delta is 0.027627592593779 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.075860345552869 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.075860345552904 + Root 10 not converged, maximum delta is 0.038764685454603 + Root 11 not converged, maximum delta is 0.041370292614011 + New state 12 was old state 13 + Root 12 not converged, maximum delta is 0.273015140136829 + New state 13 was old state 12 + Root 13 not converged, maximum delta is 0.273015140136800 + Root 14 not converged, maximum delta is 0.257622651872220 + Root 15 not converged, maximum delta is 0.257622651870945 + Excitation Energies [eV] at current iteration: + Root 1 : 12.697010951219920 Change is -0.002053032309190 + Root 2 : 14.153491781191470 Change is -0.009874088271650 + Root 3 : 14.168109413195730 Change is -0.016781050540720 + Root 4 : 16.003626063376600 Change is -0.068231092328119 + Root 5 : 18.481215372253970 Change is -0.000520829005829 + Root 6 : 18.481215372255680 Change is -0.000520829016862 + Root 7 : 21.027233463071000 Change is -0.132062180654437 + Root 8 : 21.144316066819290 Change is -0.001123352821066 + Root 9 : 21.144316066830540 Change is -0.001123352821054 + Root 10 : 24.148378053858270 Change is -0.262266593405876 + Root 11 : 27.788750448252870 Change is -0.149490080995018 + Root 12 : 28.151041746837040 Change is -0.101759894297062 + Root 13 : 28.151041746849160 Change is -0.101759894258144 + Root 14 : 28.689887932000580 Change is -0.559969698511214 + Root 15 : 28.689887932007470 Change is -0.559969698925379 + Iteration 3 Dimension 90 NMult 60 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 0.202840805656239 + Root 6 not converged, maximum delta is 0.202840805655844 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.205519694597870 + Root 9 not converged, maximum delta is 0.205519694598161 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.003209462842264 + Root 12 not converged, maximum delta is 0.046293456509195 + Root 13 not converged, maximum delta is 0.046293456509520 + Root 14 not converged, maximum delta is 0.001528134438386 + Root 15 not converged, maximum delta is 0.001528134438139 + Excitation Energies [eV] at current iteration: + Root 1 : 12.697010014697010 Change is -0.000000936522906 + Root 2 : 14.153489839205080 Change is -0.000001941986393 + Root 3 : 14.168107896154540 Change is -0.000001517041196 + Root 4 : 16.003587839448880 Change is -0.000038223927722 + Root 5 : 18.481214726348000 Change is -0.000000645905976 + Root 6 : 18.481214726356440 Change is -0.000000645899239 + Root 7 : 21.027117782867230 Change is -0.000115680203773 + Root 8 : 21.144314489444300 Change is -0.000001577374985 + Root 9 : 21.144314489451780 Change is -0.000001577378762 + Root 10 : 24.148259125560340 Change is -0.000118928297930 + Root 11 : 27.788331028054650 Change is -0.000419420198221 + Root 12 : 28.151033930760960 Change is -0.000007816076085 + Root 13 : 28.151033930772790 Change is -0.000007816076363 + Root 14 : 28.689850484348860 Change is -0.000037447651729 + Root 15 : 28.689850484355360 Change is -0.000037447652110 + 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. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.361442501660806 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.361442501661067 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.312748058794650 + Root 9 not converged, maximum delta is 0.312748058795073 + Root 10 has converged. + Root 11 has converged. + Root 12 not converged, maximum delta is 0.178883556314903 + Root 13 not converged, maximum delta is 0.178883556315027 + Root 14 not converged, maximum delta is 0.203000945416795 + Root 15 not converged, maximum delta is 0.203000945416896 + Excitation Energies [eV] at current iteration: + Root 1 : 12.697010014697070 Change is 0.000000000000054 + Root 2 : 14.153489839204940 Change is -0.000000000000139 + Root 3 : 14.168107896154580 Change is 0.000000000000039 + Root 4 : 16.003587839449460 Change is 0.000000000000586 + Root 5 : 18.481214725582480 Change is -0.000000000773968 + Root 6 : 18.481214725586630 Change is -0.000000000761361 + Root 7 : 21.027117782867220 Change is -0.000000000000006 + Root 8 : 21.144314489287710 Change is -0.000000000156588 + Root 9 : 21.144314489299300 Change is -0.000000000152476 + Root 10 : 24.148259125560560 Change is 0.000000000000218 + Root 11 : 27.788331028054630 Change is -0.000000000000018 + Root 12 : 28.151033930760160 Change is -0.000000000000798 + Root 13 : 28.151033930769540 Change is -0.000000000003257 + Root 14 : 28.689850482617790 Change is -0.000000001731067 + Root 15 : 28.689850482623370 Change is -0.000000001731992 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 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= 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= 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=-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= 1.002 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= 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=-1.11D-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 + ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 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= 12 X2= 1.000 Y2= 0.000 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 0.9443 0.8917 0.3092 + 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 0.9913 0.3804 0.0000 1.1274 0.5840 + 9 -0.3804 0.9913 0.0000 1.1274 0.5840 + 10 0.0000 0.0000 0.6918 0.4787 0.2832 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4893 0.2394 0.3069 + 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 -0.7106 -0.2727 0.0000 0.5794 0.4971 + 9 0.2727 -0.7106 0.0000 0.5794 0.4971 + 10 0.0000 0.0000 -0.6153 0.3786 0.2844 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.1417 -0.3693 0.0000 + 9 0.3693 0.1417 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0246 -0.0904 0.0000 + 15 -0.0904 -0.0246 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 -0.5085 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.6565 -0.6565 -0.5947 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 -0.3693 -0.1417 + 9 0.0000 0.0000 0.0000 0.0000 0.1417 -0.3693 + 10 0.0000 0.0000 -0.6395 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 -1.0520 -0.2857 + 15 0.0000 0.0000 0.0000 0.0000 -0.2857 1.0520 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 -99.3499 99.3499 0.0000 0.0000 + 9 99.3499 -99.3499 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.4620 0.4620 0.3080 + 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 -0.7045 -0.1037 0.0000 0.8082 0.5388 + 9 -0.1037 -0.7045 0.0000 0.8082 0.5388 + 10 0.0000 0.0000 -0.4257 0.4257 0.2838 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 12.6970 eV 97.65 nm f=0.0000 =2.000 + 1A -> 2A -0.69564 + 1A -> 6A -0.12875 + 1B -> 2B 0.69564 + 1B -> 6B 0.12875 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.675359149937 + 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 14.1535 eV 87.60 nm f=0.3092 =0.000 + 1A -> 2A 0.70581 + 1B -> 2B 0.70581 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 14.1681 eV 87.51 nm f=0.0000 =2.000 + 1A -> 3A -0.70526 + 1B -> 3B 0.70526 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 16.0036 eV 77.47 nm f=0.0000 =0.000 + 1A -> 3A 0.70638 + 1B -> 3B 0.70638 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 18.4812 eV 67.09 nm f=0.0000 =2.000 + 1A -> 4A 0.34070 + 1A -> 5A 0.61903 + 1B -> 4B -0.33806 + 1B -> 5B -0.62048 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 18.4812 eV 67.09 nm f=0.0000 =2.000 + 1A -> 4A 0.61903 + 1A -> 5A -0.34070 + 1B -> 4B -0.62048 + 1B -> 5B 0.33806 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 21.0271 eV 58.96 nm f=0.0000 =2.000 + 1A -> 2A 0.12915 + 1A -> 6A -0.69310 + 1B -> 2B -0.12915 + 1B -> 6B 0.69310 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 21.1443 eV 58.64 nm f=0.5840 =0.000 + 1A -> 4A 0.60813 + 1A -> 5A 0.36115 + 1B -> 4B 0.60658 + 1B -> 5B 0.36374 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 21.1443 eV 58.64 nm f=0.5840 =0.000 + 1A -> 4A 0.36115 + 1A -> 5A -0.60813 + 1B -> 4B 0.36374 + 1B -> 5B -0.60658 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 24.1483 eV 51.34 nm f=0.2832 =0.000 + 1A -> 6A 0.70554 + 1B -> 6B 0.70554 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 27.7883 eV 44.62 nm f=0.0000 =2.000 + 1A -> 7A -0.70586 + 1B -> 7B 0.70586 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 28.1510 eV 44.04 nm f=0.0000 =2.000 + 1A -> 8A 0.47484 + 1A -> 9A 0.52357 + 1B -> 8B -0.28462 + 1B -> 9B -0.64698 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 28.1510 eV 44.04 nm f=0.0000 =2.000 + 1A -> 8A 0.52357 + 1A -> 9A -0.47484 + 1B -> 8B -0.64698 + 1B -> 9B 0.28462 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 28.6899 eV 43.22 nm f=0.0000 =0.000 + 1A -> 8A 0.65514 + 1A -> 9A 0.26594 + 1B -> 8B 0.53722 + 1B -> 9B 0.45970 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 28.6899 eV 43.22 nm f=0.0000 =0.000 + 1A -> 8A 0.26594 + 1A -> 9A -0.65514 + 1B -> 8B 0.45970 + 1B -> 9B -0.53722 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:19:27 2021, MaxMem= 33554432 cpu: 11.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 2 1.133836 + Leave Link 108 at Tue Jan 19 19:19:27 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 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 Tue Jan 19 19:19:28 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:19:28 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 Tue Jan 19 19:19:28 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:19:28 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:19:28 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:19:28 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 R1 and R2 ints in memory in canonical form, NReq=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.16141106077825 + DIIS: error= 9.37D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.16141106077825 IErMin= 1 ErrMin= 9.37D-03 + ErrMax= 9.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-03 BMatP= 3.99D-03 + IDIUse=3 WtCom= 9.06D-01 WtEn= 9.37D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 3.556 Goal= None Shift= 0.000 + Gap= 3.556 Goal= None Shift= 0.000 + GapD= 3.556 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.93D-04 MaxDP=3.13D-03 OVMax= 1.77D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.16198278894572 Delta-E= -0.000571728167 Rises=F Damp=F + DIIS: error= 1.84D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.16198278894572 IErMin= 2 ErrMin= 1.84D-03 + ErrMax= 1.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-05 BMatP= 3.99D-03 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 + Coeff-Com: 0.869D-01 0.913D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.853D-01 0.915D+00 + Gap= 0.539 Goal= None Shift= 0.000 + Gap= 0.539 Goal= None Shift= 0.000 + RMSDP=3.45D-05 MaxDP=5.46D-04 DE=-5.72D-04 OVMax= 4.14D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.16200995510528 Delta-E= -0.000027166160 Rises=F Damp=F + DIIS: error= 2.15D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.16200995510528 IErMin= 3 ErrMin= 2.15D-04 + ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 7.98D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 + Coeff-Com: -0.781D-02 0.904D-01 0.917D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.780D-02 0.902D-01 0.918D+00 + Gap= 0.538 Goal= None Shift= 0.000 + Gap= 0.538 Goal= None Shift= 0.000 + RMSDP=4.30D-06 MaxDP=8.43D-05 DE=-2.72D-05 OVMax= 4.74D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.16200902682178 Delta-E= 0.000000928283 Rises=F Damp=F + DIIS: error= 9.17D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.16200902682178 IErMin= 1 ErrMin= 9.17D-06 + ErrMax= 9.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-09 BMatP= 4.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.538 Goal= None Shift= 0.000 + Gap= 0.538 Goal= None Shift= 0.000 + RMSDP=4.30D-06 MaxDP=8.43D-05 DE= 9.28D-07 OVMax= 4.92D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.16200902708636 Delta-E= -0.000000000265 Rises=F Damp=F + DIIS: error= 3.81D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.16200902708636 IErMin= 2 ErrMin= 3.81D-07 + ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-12 BMatP= 4.74D-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= 0.538 Goal= None Shift= 0.000 + Gap= 0.538 Goal= None Shift= 0.000 + RMSDP=3.66D-08 MaxDP=5.04D-07 DE=-2.65D-10 OVMax= 9.06D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.16200902708759 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 7.99D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.16200902708759 IErMin= 3 ErrMin= 7.99D-08 + ErrMax= 7.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-13 BMatP= 6.59D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.646D-02 0.179D+00 0.827D+00 + Coeff: -0.646D-02 0.179D+00 0.827D+00 + Gap= 0.538 Goal= None Shift= 0.000 + Gap= 0.538 Goal= None Shift= 0.000 + RMSDP=1.77D-09 MaxDP=3.50D-08 DE=-1.23D-12 OVMax= 1.74D-07 + + SCF Done: E(UB3LYP) = -1.16200902709 A.U. after 6 cycles + NFock= 6 Conv=0.18D-08 -V/T= 1.8892 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.306875189808D+00 PE=-4.015439304469D+00 EE= 6.645930732571D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:19:29 2021, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.93829413D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.93829413D+02 + + Leave Link 801 at Tue Jan 19 19:19:29 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 14 was old state 15 + New state 15 was old state 14 + Excitation Energies [eV] at current iteration: + Root 1 : 12.024234746839460 + Root 2 : 13.708598616057610 + Root 3 : 13.878967251396470 + Root 4 : 15.751026509194920 + Root 5 : 18.025222181152610 + Root 6 : 18.025222181162610 + Root 7 : 20.300242676308470 + Root 8 : 20.719259827701130 + Root 9 : 20.719259827710150 + Root 10 : 23.599653393895430 + Root 11 : 27.283914348484380 + Root 12 : 27.656874118872410 + Root 13 : 27.656874118874320 + Root 14 : 28.493176607865340 + Root 15 : 28.493176607951520 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001483806226393 + Root 2 not converged, maximum delta is 0.004470619618104 + Root 3 not converged, maximum delta is 0.003703943097659 + Root 4 not converged, maximum delta is 0.009868642560368 + Root 5 not converged, maximum delta is 0.003620204663627 + Root 6 not converged, maximum delta is 0.003620204663636 + Root 7 not converged, maximum delta is 0.028438881916326 + Root 8 not converged, maximum delta is 0.008318675417163 + Root 9 not converged, maximum delta is 0.008318675417172 + Root 10 not converged, maximum delta is 0.031010876782545 + Root 11 not converged, maximum delta is 0.029643567031900 + New state 12 was old state 13 + Root 12 not converged, maximum delta is 0.370873688770683 + New state 13 was old state 12 + Root 13 not converged, maximum delta is 0.370873688767434 + New state 14 was old state 15 + Root 14 not converged, maximum delta is 0.364414761615695 + New state 15 was old state 14 + Root 15 not converged, maximum delta is 0.364414761613674 + Excitation Energies [eV] at current iteration: + Root 1 : 12.022595148831770 Change is -0.001639598007691 + Root 2 : 13.703919687193450 Change is -0.004678928864158 + Root 3 : 13.866705627125100 Change is -0.012261624271363 + Root 4 : 15.709973919051510 Change is -0.041052590143409 + Root 5 : 18.024942209019640 Change is -0.000279972132967 + Root 6 : 18.024942209029620 Change is -0.000279972132988 + Root 7 : 20.257251967302690 Change is -0.042990709005786 + Root 8 : 20.718739315373150 Change is -0.000520512327979 + Root 9 : 20.718739315382320 Change is -0.000520512327837 + Root 10 : 23.503233362014750 Change is -0.096420031880681 + Root 11 : 27.180778633043040 Change is -0.103135715441344 + Root 12 : 27.594825967377420 Change is -0.062048151496899 + Root 13 : 27.594825967385840 Change is -0.062048151486566 + Root 14 : 28.169920682300160 Change is -0.323255925651366 + Root 15 : 28.169920682309970 Change is -0.323255925555374 + Iteration 3 Dimension 90 NMult 60 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + DSYEVD-2 returned Info= 181 IAlg= 4 N= 90 NDim= 90 NE2= 269851 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 0.008747106800532 + Root 6 not converged, maximum delta is 0.008747106800542 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.002351176137146 + Root 9 not converged, maximum delta is 0.002351176137140 + Root 10 has converged. + Root 11 has converged. + Root 12 not converged, maximum delta is 0.047832156162674 + Root 13 not converged, maximum delta is 0.047832156162651 + Root 14 not converged, maximum delta is 0.007786374370009 + Root 15 not converged, maximum delta is 0.007786374370022 + Excitation Energies [eV] at current iteration: + Root 1 : 12.022594399925270 Change is -0.000000748906506 + Root 2 : 13.703918923104810 Change is -0.000000764088638 + Root 3 : 13.866705124368290 Change is -0.000000502756814 + Root 4 : 15.709950902559040 Change is -0.000023016492478 + Root 5 : 18.024941922561950 Change is -0.000000286457683 + Root 6 : 18.024941922572020 Change is -0.000000286457605 + Root 7 : 20.257177693090080 Change is -0.000074274212606 + Root 8 : 20.718737593857200 Change is -0.000001721515947 + Root 9 : 20.718737593866490 Change is -0.000001721515823 + Root 10 : 23.503186280037350 Change is -0.000047081977393 + Root 11 : 27.180696322366830 Change is -0.000082310676206 + Root 12 : 27.594820741919680 Change is -0.000005225457737 + Root 13 : 27.594820741928160 Change is -0.000005225457676 + Root 14 : 28.169906934149520 Change is -0.000013748150638 + Root 15 : 28.169906934159640 Change is -0.000013748150324 + Iteration 4 Dimension 96 NMult 90 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 0.082355220734872 + Root 6 not converged, maximum delta is 0.082355220734748 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.399813952201293 + Root 9 not converged, maximum delta is 0.399813952201131 + Root 10 has converged. + Root 11 has converged. + Root 12 not converged, maximum delta is 0.097692944424186 + Root 13 not converged, maximum delta is 0.097692944424237 + Root 14 not converged, maximum delta is 0.063898120826624 + Root 15 not converged, maximum delta is 0.063898120826698 + Excitation Energies [eV] at current iteration: + Root 1 : 12.022594399925970 Change is 0.000000000000707 + Root 2 : 13.703918923104890 Change is 0.000000000000085 + Root 3 : 13.866705124368310 Change is 0.000000000000021 + Root 4 : 15.709950902557900 Change is -0.000000000001136 + Root 5 : 18.024941920965810 Change is -0.000000001596146 + Root 6 : 18.024941920975550 Change is -0.000000001596470 + Root 7 : 20.257177693090140 Change is 0.000000000000057 + Root 8 : 20.718737589126990 Change is -0.000000004730208 + Root 9 : 20.718737589130420 Change is -0.000000004736075 + Root 10 : 23.503186280037370 Change is 0.000000000000009 + Root 11 : 27.180696322366830 Change is 0.000000000000000 + Root 12 : 27.594820741265520 Change is -0.000000000654164 + Root 13 : 27.594820741272880 Change is -0.000000000655282 + Root 14 : 28.169906934140420 Change is -0.000000000009099 + Root 15 : 28.169906934150450 Change is -0.000000000009196 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.004 Y2= 0.004 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= 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= 0.000 S2= 0.000 + ExtSpn: IState= 3 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= 2.000 S2= 2.000 + ExtSpn: IState= 4 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= 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=-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=-5.55D-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= 4.44D-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= 1.004 Y2= 0.004 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= 11 X2= 1.000 Y2= 0.000 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= 12 X2= 1.000 Y2= 0.000 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 0.9949 0.9898 0.3323 + 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 0.7526 0.7826 0.0000 1.1788 0.5984 + 9 -0.7826 0.7526 0.0000 1.1788 0.5984 + 10 0.0000 0.0000 0.6933 0.4806 0.2767 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4991 0.2491 0.3297 + 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 -0.5259 -0.5469 0.0000 0.5757 0.5040 + 9 0.5469 -0.5259 0.0000 0.5757 0.5040 + 10 0.0000 0.0000 -0.6002 0.3602 0.2780 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.3100 -0.2982 0.0000 + 9 0.2982 0.3100 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0484 -0.1007 0.0000 + 15 -0.1007 -0.0484 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 -0.5659 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.6729 -0.6729 -0.6070 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 -0.2982 -0.3100 + 9 0.0000 0.0000 0.0000 0.0000 0.3100 -0.2982 + 10 0.0000 0.0000 -0.6805 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 -1.0012 -0.4816 + 15 0.0000 0.0000 0.0000 0.0000 -0.4816 1.0012 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 -164.9981 164.9981 0.0000 0.0000 + 9 164.9981 -164.9981 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.4965 0.4965 0.3310 + 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 -0.3958 -0.4280 0.0000 0.8238 0.5492 + 9 -0.4280 -0.3958 0.0000 0.8238 0.5492 + 10 0.0000 0.0000 -0.4161 0.4161 0.2774 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 12.0226 eV 103.13 nm f=0.0000 =2.000 + 1A -> 2A -0.69416 + 1A -> 6A -0.13781 + 1B -> 2B 0.69416 + 1B -> 6B 0.13781 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.720186793365 + 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 13.7039 eV 90.47 nm f=0.3323 =0.000 + 1A -> 2A 0.70526 + 1B -> 2B 0.70526 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 13.8667 eV 89.41 nm f=0.0000 =2.000 + 1A -> 3A -0.70535 + 1B -> 3B 0.70535 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 15.7100 eV 78.92 nm f=0.0000 =0.000 + 1A -> 3A 0.70645 + 1B -> 3B 0.70645 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 18.0249 eV 68.78 nm f=0.0000 =2.000 + 1A -> 4A 0.69269 + 1A -> 5A -0.13986 + 1B -> 4B -0.40601 + 1B -> 5B -0.57839 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 18.0249 eV 68.78 nm f=0.0000 =2.000 + 1A -> 4A 0.13986 + 1A -> 5A 0.69269 + 1B -> 4B 0.57839 + 1B -> 5B -0.40601 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 20.2572 eV 61.21 nm f=0.0000 =2.000 + 1A -> 2A 0.13785 + 1A -> 6A -0.69163 + 1B -> 2B -0.13785 + 1B -> 6B 0.69163 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 20.7187 eV 59.84 nm f=0.5984 =0.000 + 1A -> 4A 0.69116 + 1A -> 5A 0.15030 + 1B -> 4B 0.13961 + 1B -> 5B 0.69340 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 20.7187 eV 59.84 nm f=0.5984 =0.000 + 1A -> 4A -0.15030 + 1A -> 5A 0.69116 + 1B -> 4B -0.69340 + 1B -> 5B 0.13961 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 23.5032 eV 52.75 nm f=0.2767 =0.000 + 1A -> 6A 0.70505 + 1B -> 6B 0.70505 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 27.1807 eV 45.61 nm f=0.0000 =2.000 + 1A -> 7A -0.70599 + 1B -> 7B 0.70599 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 27.5948 eV 44.93 nm f=0.0000 =2.000 + 1A -> 8A 0.69783 + 1A -> 9A 0.11238 + 1B -> 8B -0.68255 + 1B -> 9B -0.18363 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 27.5948 eV 44.93 nm f=0.0000 =2.000 + 1A -> 8A 0.11238 + 1A -> 9A -0.69783 + 1B -> 8B -0.18363 + 1B -> 9B 0.68255 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 28.1699 eV 44.01 nm f=0.0000 =0.000 + 1A -> 8A 0.67682 + 1A -> 9A 0.20458 + 1B -> 8B 0.65216 + 1B -> 9B 0.27318 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 28.1699 eV 44.01 nm f=0.0000 =0.000 + 1A -> 8A 0.20458 + 1A -> 9A -0.67682 + 1B -> 8B 0.27318 + 1B -> 9B -0.65216 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:19:42 2021, MaxMem= 33554432 cpu: 11.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 3 1.228322 + Leave Link 108 at Tue Jan 19 19:19:42 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 Tue Jan 19 19:19:42 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:19:42 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 Tue Jan 19 19:19:42 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:19:42 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:19:42 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:19:43 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 R1 and R2 ints in memory in canonical form, NReq=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.17313740819548 + DIIS: error= 8.37D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.17313740819548 IErMin= 1 ErrMin= 8.37D-03 + ErrMax= 8.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-03 BMatP= 3.29D-03 + IDIUse=3 WtCom= 9.16D-01 WtEn= 8.37D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 3.160 Goal= None Shift= 0.000 + Gap= 3.160 Goal= None Shift= 0.000 + GapD= 3.160 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.57D-04 MaxDP=2.60D-03 OVMax= 1.68D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.17363390967133 Delta-E= -0.000496501476 Rises=F Damp=F + DIIS: error= 1.63D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.17363390967133 IErMin= 2 ErrMin= 1.63D-03 + ErrMax= 1.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-05 BMatP= 3.29D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 + Coeff-Com: 0.851D-01 0.915D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.837D-01 0.916D+00 + Gap= 0.519 Goal= None Shift= 0.000 + Gap= 0.519 Goal= None Shift= 0.000 + RMSDP=3.29D-05 MaxDP=5.00D-04 DE=-4.97D-04 OVMax= 3.83D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.17365655190709 Delta-E= -0.000022642236 Rises=F Damp=F + DIIS: error= 1.85D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.17365655190709 IErMin= 3 ErrMin= 1.85D-04 + ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 6.39D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 + Coeff-Com: -0.772D-02 0.875D-01 0.920D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.771D-02 0.873D-01 0.920D+00 + Gap= 0.518 Goal= None Shift= 0.000 + Gap= 0.518 Goal= None Shift= 0.000 + RMSDP=3.90D-06 MaxDP=7.34D-05 DE=-2.26D-05 OVMax= 4.29D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.17365570592743 Delta-E= 0.000000845980 Rises=F Damp=F + DIIS: error= 2.77D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.17365570592743 IErMin= 1 ErrMin= 2.77D-05 + ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 1.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.518 Goal= None Shift= 0.000 + Gap= 0.518 Goal= None Shift= 0.000 + RMSDP=3.90D-06 MaxDP=7.34D-05 DE= 8.46D-07 OVMax= 4.88D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.17365570641201 Delta-E= -0.000000000485 Rises=F Damp=F + DIIS: error= 6.07D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.17365570641201 IErMin= 2 ErrMin= 6.07D-07 + ErrMax= 6.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.244D-01 0.102D+01 + Coeff: -0.244D-01 0.102D+01 + Gap= 0.518 Goal= None Shift= 0.000 + Gap= 0.518 Goal= None Shift= 0.000 + RMSDP=2.71D-08 MaxDP=3.42D-07 DE=-4.85D-10 OVMax= 8.34D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.17365570641320 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.93D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.17365570641320 IErMin= 3 ErrMin= 6.93D-08 + ErrMax= 6.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 1.33D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.428D-02 0.163D+00 0.842D+00 + Coeff: -0.428D-02 0.163D+00 0.842D+00 + Gap= 0.518 Goal= None Shift= 0.000 + Gap= 0.518 Goal= None Shift= 0.000 + RMSDP=1.59D-09 MaxDP=2.94D-08 DE=-1.19D-12 OVMax= 1.63D-07 + + SCF Done: E(UB3LYP) = -1.17365570641 A.U. after 6 cycles + NFock= 6 Conv=0.16D-08 -V/T= 1.9446 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.242528878297D+00 PE=-3.874466199145D+00 EE= 6.441628319891D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:19:44 2021, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.99613815D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.99613815D+02 + + Leave Link 801 at Tue Jan 19 19:19:44 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + New state 12 was old state 13 + New state 13 was old state 12 + New state 14 was old state 15 + New state 15 was old state 14 + Excitation Energies [eV] at current iteration: + Root 1 : 11.346989669375130 + Root 2 : 13.276138663625490 + Root 3 : 13.601987950890980 + Root 4 : 15.471149919868910 + Root 5 : 17.604030270941300 + Root 6 : 17.604030270944470 + Root 7 : 19.526960531759930 + Root 8 : 20.321915245444960 + Root 9 : 20.321915245450340 + Root 10 : 22.843327863757860 + Root 11 : 26.667559005552960 + Root 12 : 27.081764024846990 + Root 13 : 27.081764024878490 + Root 14 : 27.837391668857930 + Root 15 : 27.837391668867970 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 not converged, maximum delta is 0.002792784570241 + Root 2 not converged, maximum delta is 0.004237045046093 + Root 3 not converged, maximum delta is 0.003198518024127 + Root 4 not converged, maximum delta is 0.007660776074739 + Root 5 not converged, maximum delta is 0.188286999968490 + Root 6 not converged, maximum delta is 0.188286999968475 + Root 7 not converged, maximum delta is 0.013604083502064 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.021883040787248 + Root 11 not converged, maximum delta is 0.022594920824320 + Root 12 not converged, maximum delta is 0.036134876443813 + Root 13 not converged, maximum delta is 0.036134876442778 + New state 14 was old state 15 + Root 14 not converged, maximum delta is 0.096898438975651 + New state 15 was old state 14 + Root 15 not converged, maximum delta is 0.096898438976361 + Excitation Energies [eV] at current iteration: + Root 1 : 11.344625335188710 Change is -0.002364334186418 + Root 2 : 13.270063663945500 Change is -0.006074999679990 + Root 3 : 13.591744644644570 Change is -0.010243306246409 + Root 4 : 15.442097210100140 Change is -0.029052709768768 + Root 5 : 17.603822039180140 Change is -0.000208231761163 + Root 6 : 17.603822039182940 Change is -0.000208231761532 + Root 7 : 19.484626654809240 Change is -0.042333876950697 + Root 8 : 20.321651979657900 Change is -0.000263265787057 + Root 9 : 20.321651979663230 Change is -0.000263265787102 + Root 10 : 22.793535705668670 Change is -0.049792158089195 + Root 11 : 26.582647323381960 Change is -0.084911682171006 + Root 12 : 27.040136482864670 Change is -0.041627541982318 + Root 13 : 27.040136482882520 Change is -0.041627541995967 + Root 14 : 27.649902515307080 Change is -0.187489153560888 + Root 15 : 27.649902515310160 Change is -0.187489153547771 + Iteration 3 Dimension 86 NMult 60 NNew 26 + CISAX will form 26 AO SS matrices at one time. + NMat= 26 NSing= 26 JSym2X= 0. + DSYEVD-2 returned Info= 173 IAlg= 4 N= 86 NDim= 86 NE2= 282402 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 0.152207503499928 + Root 6 not converged, maximum delta is 0.152207503499905 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.010540564649253 + Root 9 not converged, maximum delta is 0.010540564649232 + Root 10 has converged. + Root 11 has converged. + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.004720124853125 + Root 15 not converged, maximum delta is 0.004720124853053 + Excitation Energies [eV] at current iteration: + Root 1 : 11.344624293685670 Change is -0.000001041503042 + Root 2 : 13.270062709241270 Change is -0.000000954704225 + Root 3 : 13.591743930766030 Change is -0.000000713878541 + Root 4 : 15.442078128722020 Change is -0.000019081378119 + Root 5 : 17.603821804179830 Change is -0.000000235000309 + Root 6 : 17.603821804182970 Change is -0.000000234999968 + Root 7 : 19.484599122586590 Change is -0.000027532222644 + Root 8 : 20.321651952195980 Change is -0.000000027461920 + Root 9 : 20.321651952201380 Change is -0.000000027461857 + Root 10 : 22.793394857443100 Change is -0.000140848225571 + Root 11 : 26.582597075325340 Change is -0.000050248056619 + Root 12 : 27.040132698743070 Change is -0.000003784121607 + Root 13 : 27.040132698760680 Change is -0.000003784121842 + Root 14 : 27.649893497617100 Change is -0.000009017689984 + Root 15 : 27.649893497618860 Change is -0.000009017691301 + Iteration 4 Dimension 94 NMult 86 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. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.521132933727290 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.521132933727304 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.249525417921217 + Root 9 not converged, maximum delta is 0.249525417921192 + Root 10 has converged. + Root 11 has converged. + Root 12 not converged, maximum delta is 0.048082592396774 + Root 13 not converged, maximum delta is 0.048082592397201 + Root 14 not converged, maximum delta is 0.411770489656785 + Root 15 not converged, maximum delta is 0.411770489656274 + Excitation Energies [eV] at current iteration: + Root 1 : 11.344624293685190 Change is -0.000000000000482 + Root 2 : 13.270062709241200 Change is -0.000000000000073 + Root 3 : 13.591743930766040 Change is 0.000000000000012 + Root 4 : 15.442078128721610 Change is -0.000000000000405 + Root 5 : 17.603821803474130 Change is -0.000000000708843 + Root 6 : 17.603821803474340 Change is -0.000000000705492 + Root 7 : 19.484599122586590 Change is 0.000000000000000 + Root 8 : 20.321650297273590 Change is -0.000001654922390 + Root 9 : 20.321650297278490 Change is -0.000001654922889 + Root 10 : 22.793394857443030 Change is -0.000000000000073 + Root 11 : 26.582597075325350 Change is 0.000000000000012 + Root 12 : 27.040132698736930 Change is -0.000000000006139 + Root 13 : 27.040132698754310 Change is -0.000000000006374 + Root 14 : 27.649893496989400 Change is -0.000000000627700 + Root 15 : 27.649893496990570 Change is -0.000000000628286 + Iteration 5 Dimension 98 NMult 94 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. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.110307722085171 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.110307722085199 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.276898473429498 + Root 9 not converged, maximum delta is 0.276898473429520 + Root 10 has converged. + Root 11 has converged. + Root 12 not converged, maximum delta is 0.041433803255859 + Root 13 not converged, maximum delta is 0.041433803255497 + Root 14 not converged, maximum delta is 0.488482667596816 + Root 15 not converged, maximum delta is 0.488482667596436 + Excitation Energies [eV] at current iteration: + Root 1 : 11.344624293686140 Change is 0.000000000000950 + Root 2 : 13.270062709240940 Change is -0.000000000000254 + Root 3 : 13.591743930765920 Change is -0.000000000000127 + Root 4 : 15.442078128721550 Change is -0.000000000000060 + Root 5 : 17.603821803473380 Change is -0.000000000000952 + Root 6 : 17.603821803474630 Change is 0.000000000000501 + Root 7 : 19.484599122586820 Change is 0.000000000000230 + Root 8 : 20.321650295813250 Change is -0.000000001460343 + Root 9 : 20.321650295813550 Change is -0.000000001464938 + Root 10 : 22.793394857443080 Change is 0.000000000000048 + Root 11 : 26.582597075325320 Change is -0.000000000000030 + Root 12 : 27.040132697735620 Change is -0.000000001001310 + Root 13 : 27.040132697752760 Change is -0.000000001001548 + Root 14 : 27.649893496982860 Change is -0.000000000006538 + Root 15 : 27.649893496986960 Change is -0.000000000003613 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 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= 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= 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= 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= 1.002 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=-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=-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= 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= 1.004 Y2= 0.004 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= 11 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= 2.000 S2= 2.000 + ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.0451 1.0922 0.3551 + 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 -0.8463 0.7159 0.0000 1.2287 0.6117 + 9 0.7159 0.8463 0.0000 1.2287 0.6117 + 10 0.0000 0.0000 0.6904 0.4766 0.2661 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5076 0.2576 0.3522 + 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 0.5770 -0.4882 0.0000 0.5713 0.5100 + 9 -0.4882 -0.5770 0.0000 0.5713 0.5100 + 10 0.0000 0.0000 -0.5799 0.3363 0.2677 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.2998 0.3544 0.0000 + 9 0.3544 -0.2998 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.1183 -0.0566 0.0000 + 15 -0.0566 -0.1183 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 -0.6235 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.6890 -0.6890 -0.6191 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 0.3544 -0.2998 + 9 0.0000 0.0000 0.0000 0.0000 -0.2998 -0.3544 + 10 0.0000 0.0000 -0.7124 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 -0.4875 -1.0198 + 15 0.0000 0.0000 0.0000 0.0000 -1.0198 0.4875 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 + 8 179.4228 -179.4228 0.0000 0.0000 + 9 -179.4228 179.4228 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.5305 0.5305 0.3536 + 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 -0.4883 -0.3495 0.0000 0.8378 0.5585 + 9 -0.3495 -0.4883 0.0000 0.8378 0.5585 + 10 0.0000 0.0000 -0.4004 0.4004 0.2669 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 11.3446 eV 109.29 nm f=0.0000 =2.000 + 1A -> 2A -0.69266 + 1A -> 6A 0.14667 + 1B -> 2B 0.69266 + 1B -> 6B -0.14667 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.756748416734 + 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 13.2701 eV 93.43 nm f=0.3551 =0.000 + 1A -> 2A 0.70457 + 1B -> 2B 0.70457 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 13.5917 eV 91.22 nm f=0.0000 =2.000 + 1A -> 3A -0.70544 + 1B -> 3B 0.70544 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 15.4421 eV 80.29 nm f=0.0000 =0.000 + 1A -> 3A 0.70652 + 1B -> 3B 0.70652 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 17.6038 eV 70.43 nm f=0.0000 =2.000 + 1A -> 4A 0.19527 + 1A -> 5A 0.67923 + 1B -> 5B -0.70541 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 17.6038 eV 70.43 nm f=0.0000 =2.000 + 1A -> 4A 0.67923 + 1A -> 5A -0.19527 + 1B -> 4B -0.70541 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 19.4846 eV 63.63 nm f=0.0000 =2.000 + 1A -> 2A 0.14636 + 1A -> 6A 0.68999 + 1B -> 2B -0.14636 + 1B -> 6B -0.68999 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 20.3217 eV 61.01 nm f=0.6117 =0.000 + 1A -> 4A 0.20826 + 1A -> 5A -0.67599 + 1B -> 4B 0.34994 + 1B -> 5B -0.61472 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 20.3217 eV 61.01 nm f=0.6117 =0.000 + 1A -> 4A 0.67599 + 1A -> 5A 0.20826 + 1B -> 4B 0.61472 + 1B -> 5B 0.34994 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 22.7934 eV 54.39 nm f=0.2661 =0.000 + 1A -> 6A -0.70436 + 1B -> 6B -0.70436 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 26.5826 eV 46.64 nm f=0.0000 =2.000 + 1A -> 7A -0.70606 + 1B -> 7B 0.70606 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 27.0401 eV 45.85 nm f=0.0000 =2.000 + 1A -> 8A -0.37484 + 1A -> 9A 0.59924 + 1B -> 8B -0.51826 + 1B -> 9B 0.48063 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 27.0401 eV 45.85 nm f=0.0000 =2.000 + 1A -> 8A 0.59924 + 1A -> 9A 0.37484 + 1B -> 8B -0.48063 + 1B -> 9B -0.51826 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 27.6499 eV 44.84 nm f=0.0000 =0.000 + 1A -> 8A 0.69229 + 1A -> 9A -0.14379 + 1B -> 9B 0.70697 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 27.6499 eV 44.84 nm f=0.0000 =0.000 + 1A -> 8A 0.14379 + 1A -> 9A 0.69229 + 1B -> 8B 0.70697 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:19:57 2021, MaxMem= 33554432 cpu: 12.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 4 1.322808 + Leave Link 108 at Tue Jan 19 19:19:57 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 0.700000( 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 Tue Jan 19 19:19:57 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 0.7559674408 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:19:57 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= 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 Tue Jan 19 19:19:57 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:19:57 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:19:57 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:19:58 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 R1 and R2 ints in memory in canonical form, NReq=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.17881883991237 + DIIS: error= 7.50D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.17881883991237 IErMin= 1 ErrMin= 7.50D-03 + ErrMax= 7.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-03 BMatP= 2.69D-03 + IDIUse=3 WtCom= 9.25D-01 WtEn= 7.50D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.863 Goal= None Shift= 0.000 + Gap= 2.863 Goal= None Shift= 0.000 + GapD= 2.863 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.45D-04 MaxDP=2.40D-03 OVMax= 1.59D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.17924819867551 Delta-E= -0.000429358763 Rises=F Damp=F + DIIS: error= 1.43D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.17924819867551 IErMin= 2 ErrMin= 1.43D-03 + ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-05 BMatP= 2.69D-03 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 + Coeff-Com: 0.832D-01 0.917D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.821D-01 0.918D+00 + Gap= 0.499 Goal= None Shift= 0.000 + Gap= 0.499 Goal= None Shift= 0.000 + RMSDP=3.11D-05 MaxDP=4.44D-04 DE=-4.29D-04 OVMax= 3.52D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.17926682788940 Delta-E= -0.000018629214 Rises=F Damp=F + DIIS: error= 1.61D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.17926682788940 IErMin= 3 ErrMin= 1.61D-04 + ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-07 BMatP= 5.05D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 + Coeff-Com: -0.770D-02 0.843D-01 0.923D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.769D-02 0.842D-01 0.923D+00 + Gap= 0.499 Goal= None Shift= 0.000 + Gap= 0.499 Goal= None Shift= 0.000 + RMSDP=3.57D-06 MaxDP=6.44D-05 DE=-1.86D-05 OVMax= 3.86D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.17926573890074 Delta-E= 0.000001088989 Rises=F Damp=F + DIIS: error= 2.31D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.17926573890074 IErMin= 1 ErrMin= 2.31D-05 + ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.499 Goal= None Shift= 0.000 + Gap= 0.499 Goal= None Shift= 0.000 + RMSDP=3.57D-06 MaxDP=6.44D-05 DE= 1.09D-06 OVMax= 4.33D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.17926573923756 Delta-E= -0.000000000337 Rises=F Damp=F + DIIS: error= 4.89D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.17926573923756 IErMin= 2 ErrMin= 4.89D-07 + ErrMax= 4.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-12 BMatP= 1.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.236D-01 0.102D+01 + Coeff: -0.236D-01 0.102D+01 + Gap= 0.499 Goal= None Shift= 0.000 + Gap= 0.499 Goal= None Shift= 0.000 + RMSDP=1.53D-08 MaxDP=1.86D-07 DE=-3.37D-10 OVMax= 7.84D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.17926573923852 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.15D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.17926573923852 IErMin= 3 ErrMin= 6.15D-08 + ErrMax= 6.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 8.89D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.416D-02 0.159D+00 0.845D+00 + Coeff: -0.416D-02 0.159D+00 0.845D+00 + Gap= 0.499 Goal= None Shift= 0.000 + Gap= 0.499 Goal= None Shift= 0.000 + RMSDP=1.44D-09 MaxDP=2.51D-08 DE=-9.64D-13 OVMax= 1.52D-07 + + SCF Done: E(UB3LYP) = -1.17926573924 A.U. after 6 cycles + NFock= 6 Conv=0.14D-08 -V/T= 1.9948 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.185469959535D+00 PE=-3.745573675443D+00 EE= 6.248705358269D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:19:59 2021, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.96609685D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.96609685D+02 + + Leave Link 801 at Tue Jan 19 19:19:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 8 was old state 9 + New state 9 was old state 8 + New state 12 was old state 13 + New state 13 was old state 12 + Excitation Energies [eV] at current iteration: + Root 1 : 10.668111861992220 + Root 2 : 12.866424191166260 + Root 3 : 13.349893356232670 + Root 4 : 15.219500219312700 + Root 5 : 17.215950222675450 + Root 6 : 17.215950222679470 + Root 7 : 18.855292287297150 + Root 8 : 19.951643406941310 + Root 9 : 19.951643406950230 + Root 10 : 22.206944981991730 + Root 11 : 26.078570431835800 + Root 12 : 26.527400703718090 + Root 13 : 26.527400703724510 + Root 14 : 27.251710357349400 + Root 15 : 27.251710357357600 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 not converged, maximum delta is 0.003123313966525 + Root 2 not converged, maximum delta is 0.004870307161206 + Root 3 not converged, maximum delta is 0.003097465561531 + Root 4 not converged, maximum delta is 0.005902610377949 + Root 5 not converged, maximum delta is 0.380941082388662 + Root 6 not converged, maximum delta is 0.380941082388599 + Root 7 not converged, maximum delta is 0.017322384716837 + Root 8 not converged, maximum delta is 0.250901488049320 + Root 9 not converged, maximum delta is 0.250901488049312 + Root 10 not converged, maximum delta is 0.015962227194959 + Root 11 not converged, maximum delta is 0.018539429691510 + New state 12 was old state 13 + Root 12 not converged, maximum delta is 0.504366200545137 + New state 13 was old state 12 + Root 13 not converged, maximum delta is 0.504366200545782 + Root 14 not converged, maximum delta is 0.279300568303168 + Root 15 not converged, maximum delta is 0.279300568303090 + Excitation Energies [eV] at current iteration: + Root 1 : 10.664547979242750 Change is -0.003563882749476 + Root 2 : 12.853569002230560 Change is -0.012855188935704 + Root 3 : 13.341289729416480 Change is -0.008603626816187 + Root 4 : 15.197895102050180 Change is -0.021605117262521 + Root 5 : 17.215863254947340 Change is -0.000086967728107 + Root 6 : 17.215863254949310 Change is -0.000086967730155 + Root 7 : 18.749123261351470 Change is -0.106169025945677 + Root 8 : 19.951406016834550 Change is -0.000237390106759 + Root 9 : 19.951406016841150 Change is -0.000237390109082 + Root 10 : 22.079306913562510 Change is -0.127638068429220 + Root 11 : 26.004625009851160 Change is -0.073945421984640 + Root 12 : 26.497931256105330 Change is -0.029469447619183 + Root 13 : 26.497931256112460 Change is -0.029469447605637 + Root 14 : 27.141538447324430 Change is -0.110171910024963 + Root 15 : 27.141538447329280 Change is -0.110171910028316 + Iteration 3 Dimension 90 NMult 60 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 0.068029992448776 + Root 6 not converged, maximum delta is 0.068029992448749 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.017215751866771 + Root 9 not converged, maximum delta is 0.017215751866748 + Root 10 not converged, maximum delta is 0.002547922309164 + Root 11 not converged, maximum delta is 0.001019894732713 + Root 12 not converged, maximum delta is 0.126044670279741 + Root 13 not converged, maximum delta is 0.126044670279836 + Root 14 not converged, maximum delta is 0.036502424710517 + Root 15 not converged, maximum delta is 0.036502424710440 + Excitation Energies [eV] at current iteration: + Root 1 : 10.664546790140580 Change is -0.000001189102168 + Root 2 : 12.853566128321410 Change is -0.000002873909155 + Root 3 : 13.341288283888440 Change is -0.000001445528042 + Root 4 : 15.197875120535850 Change is -0.000019981514322 + Root 5 : 17.215862814699030 Change is -0.000000440248307 + Root 6 : 17.215862814700420 Change is -0.000000440248890 + Root 7 : 18.749092746164140 Change is -0.000030515187329 + Root 8 : 19.951405084829470 Change is -0.000000932005083 + Root 9 : 19.951405084836200 Change is -0.000000932004944 + Root 10 : 22.077726427586540 Change is -0.001580485975970 + Root 11 : 26.004549578245840 Change is -0.000075431605324 + Root 12 : 26.497928158780980 Change is -0.000003097324348 + Root 13 : 26.497928158784390 Change is -0.000003097328070 + Root 14 : 27.141531100508400 Change is -0.000007346816039 + Root 15 : 27.141531100512110 Change is -0.000007346817169 + Iteration 4 Dimension 93 NMult 90 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 0.260126332434983 + Root 6 not converged, maximum delta is 0.260126332434848 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.024611033444560 + Root 9 not converged, maximum delta is 0.024611033444565 + Root 10 has converged. + Root 11 has converged. + Root 12 not converged, maximum delta is 0.148612942392025 + Root 13 not converged, maximum delta is 0.148612942391175 + New state 14 was old state 15 + Root 14 not converged, maximum delta is 0.393001665688262 + New state 15 was old state 14 + Root 15 not converged, maximum delta is 0.393001665688756 + Excitation Energies [eV] at current iteration: + Root 1 : 10.664546790140620 Change is 0.000000000000038 + Root 2 : 12.853566128261110 Change is -0.000000000060298 + Root 3 : 13.341288283888500 Change is 0.000000000000056 + Root 4 : 15.197875120534650 Change is -0.000000000001205 + Root 5 : 17.215862814697940 Change is -0.000000000001088 + Root 6 : 17.215862814701440 Change is 0.000000000001018 + Root 7 : 18.749092746164140 Change is -0.000000000000003 + Root 8 : 19.951405084829640 Change is 0.000000000000178 + Root 9 : 19.951405084835940 Change is -0.000000000000263 + Root 10 : 22.077726415959450 Change is -0.000000011627088 + Root 11 : 26.004549578245960 Change is 0.000000000000127 + Root 12 : 26.497928158669070 Change is -0.000000000111910 + Root 13 : 26.497928158680020 Change is -0.000000000104366 + Root 14 : 27.141531099008630 Change is -0.000000001503484 + Root 15 : 27.141531099012550 Change is -0.000000001495847 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 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 + 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= 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= 1.003 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=-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= 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= 1.002 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=-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= 1.005 Y2= 0.005 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= 11 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= 12 X2= 1.000 Y2= 0.000 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.0954 1.1999 0.3778 + 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 0.9912 0.5428 0.0000 1.2770 0.6242 + 9 -0.5428 0.9912 0.0000 1.2770 0.6242 + 10 0.0000 0.0000 0.6835 0.4671 0.2527 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5152 0.2654 0.3746 + 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 -0.6601 -0.3615 0.0000 0.5663 0.5150 + 9 0.3615 -0.6601 0.0000 0.5663 0.5150 + 10 0.0000 0.0000 -0.5565 0.3097 0.2545 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.2391 -0.4366 0.0000 + 9 0.4366 0.2391 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 -0.0155 -0.1511 0.0000 + 15 0.1511 -0.0155 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 -0.6815 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.7045 -0.7045 -0.6313 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 -0.4366 -0.2391 + 9 0.0000 0.0000 0.0000 0.0000 0.2391 -0.4366 + 10 0.0000 0.0000 -0.7362 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 -1.1424 0.1174 + 15 0.0000 0.0000 0.0000 0.0000 -0.1174 -1.1424 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 -167.5795 167.5795 0.0000 0.0000 + 9 167.5795 -167.5795 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.5643 0.5643 0.3762 + 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 -0.6542 -0.1962 0.0000 0.8504 0.5670 + 9 -0.1962 -0.6542 0.0000 0.8504 0.5670 + 10 0.0000 0.0000 -0.3804 0.3804 0.2536 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 10.6645 eV 116.26 nm f=0.0000 =2.000 + 1A -> 2A -0.69134 + 1A -> 6A 0.15468 + 1B -> 2B 0.69134 + 1B -> 6B -0.15468 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.787350839033 + 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 12.8536 eV 96.46 nm f=0.3778 =0.000 + 1A -> 2A 0.70374 + 1B -> 2B 0.70374 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 13.3413 eV 92.93 nm f=0.0000 =2.000 + 1A -> 3A -0.70552 + 1B -> 3B 0.70552 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 15.1979 eV 81.58 nm f=0.0000 =0.000 + 1A -> 3A 0.70658 + 1B -> 3B 0.70658 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 17.2159 eV 72.02 nm f=0.0000 =2.000 + 1A -> 4A -0.13426 + 1A -> 5A 0.69394 + 1B -> 4B -0.14987 + 1B -> 5B -0.69074 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 17.2159 eV 72.02 nm f=0.0000 =2.000 + 1A -> 4A 0.69394 + 1A -> 5A 0.13426 + 1B -> 4B -0.69074 + 1B -> 5B 0.14987 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 18.7491 eV 66.13 nm f=0.0000 =2.000 + 1A -> 2A 0.15396 + 1A -> 6A 0.68845 + 1B -> 2B -0.15396 + 1B -> 6B -0.68845 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 19.9514 eV 62.14 nm f=0.6242 =0.000 + 1A -> 4A 0.10932 + 1A -> 5A 0.69887 + 1B -> 4B 0.37571 + 1B -> 5B 0.59934 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 19.9514 eV 62.14 nm f=0.6242 =0.000 + 1A -> 4A 0.69887 + 1A -> 5A -0.10932 + 1B -> 4B 0.59934 + 1B -> 5B -0.37571 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 22.0777 eV 56.16 nm f=0.2527 =0.000 + 1A -> 6A -0.70349 + 1B -> 6B -0.70349 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 26.0045 eV 47.68 nm f=0.0000 =2.000 + 1A -> 7A 0.70609 + 1B -> 7B -0.70609 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 26.4979 eV 46.79 nm f=0.0000 =2.000 + 1A -> 8A 0.46999 + 1A -> 9A 0.52793 + 1B -> 8B -0.60544 + 1B -> 9B -0.36475 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 26.4979 eV 46.79 nm f=0.0000 =2.000 + 1A -> 8A 0.52793 + 1A -> 9A -0.46999 + 1B -> 8B -0.36475 + 1B -> 9B 0.60544 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 27.1415 eV 45.68 nm f=0.0000 =0.000 + 1A -> 8A 0.67676 + 1A -> 9A 0.20480 + 1B -> 8B 0.70705 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 27.1415 eV 45.68 nm f=0.0000 =0.000 + 1A -> 8A -0.20480 + 1A -> 9A 0.67676 + 1B -> 9B 0.70705 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:20:11 2021, MaxMem= 33554432 cpu: 11.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 5 1.417295 + Leave Link 108 at Tue Jan 19 19:20:11 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 Tue Jan 19 19:20:11 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 0.7055696115 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:20:11 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= 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 Tue Jan 19 19:20:12 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:20:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:20:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:20:12 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 R1 and R2 ints in memory in canonical form, NReq=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.18011836152666 + DIIS: error= 6.74D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.18011836152666 IErMin= 1 ErrMin= 6.74D-03 + ErrMax= 6.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-03 BMatP= 2.17D-03 + IDIUse=3 WtCom= 9.33D-01 WtEn= 6.74D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.635 Goal= None Shift= 0.000 + Gap= 2.635 Goal= None Shift= 0.000 + GapD= 2.635 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.40D-04 MaxDP=2.29D-03 OVMax= 1.50D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.18048890394793 Delta-E= -0.000370542421 Rises=F Damp=F + DIIS: error= 1.26D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.18048890394793 IErMin= 2 ErrMin= 1.26D-03 + ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-05 BMatP= 2.17D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 + Coeff-Com: 0.825D-01 0.918D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.814D-01 0.919D+00 + Gap= 0.480 Goal= None Shift= 0.000 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=2.92D-05 MaxDP=4.09D-04 DE=-3.71D-04 OVMax= 3.22D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.18050419316077 Delta-E= -0.000015289213 Rises=F Damp=F + DIIS: error= 1.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.18050419316077 IErMin= 3 ErrMin= 1.39D-04 + ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-07 BMatP= 3.99D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 + Coeff-Com: -0.769D-02 0.800D-01 0.928D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.768D-02 0.799D-01 0.928D+00 + Gap= 0.480 Goal= None Shift= 0.000 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.24D-06 MaxDP=5.59D-05 DE=-1.53D-05 OVMax= 3.42D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.18050259658966 Delta-E= 0.000001596571 Rises=F Damp=F + DIIS: error= 8.69D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.18050259658966 IErMin= 1 ErrMin= 8.69D-06 + ErrMax= 8.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-09 BMatP= 2.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.480 Goal= None Shift= 0.000 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.24D-06 MaxDP=5.59D-05 DE= 1.60D-06 OVMax= 3.63D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.18050259671651 Delta-E= -0.000000000127 Rises=F Damp=F + DIIS: error= 2.68D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.18050259671651 IErMin= 2 ErrMin= 2.68D-07 + ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-12 BMatP= 2.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.222D-01 0.102D+01 + Coeff: -0.222D-01 0.102D+01 + Gap= 0.480 Goal= None Shift= 0.000 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=6.68D-09 MaxDP=9.38D-08 DE=-1.27D-10 OVMax= 7.45D-07 + + SCF Done: E(UB3LYP) = -1.18050259672 A.U. after 5 cycles + NFock= 5 Conv=0.67D-08 -V/T= 2.0403 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.134796865685D+00 PE=-3.627501824531D+00 EE= 6.066327506767D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:20:13 2021, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.90008905D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.90008905D+02 + + Leave Link 801 at Tue Jan 19 19:20:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 9.987269362383026 + Root 2 : 12.469841535156950 + Root 3 : 13.119617800979520 + Root 4 : 14.989770583820160 + Root 5 : 16.859179693885170 + Root 6 : 16.859179693889710 + Root 7 : 18.182929677226690 + Root 8 : 19.606538804430530 + Root 9 : 19.606538804438930 + Root 10 : 21.558072585144120 + Root 11 : 25.506832093211190 + Root 12 : 25.995460136809670 + Root 13 : 25.995460136819750 + Root 14 : 26.716706350534880 + Root 15 : 26.716706350546340 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 not converged, maximum delta is 0.003091607070285 + Root 2 not converged, maximum delta is 0.004380452565151 + Root 3 not converged, maximum delta is 0.002847744492067 + Root 4 not converged, maximum delta is 0.004610890430958 + Root 5 not converged, maximum delta is 0.331911810181677 + Root 6 not converged, maximum delta is 0.331911810181684 + Root 7 not converged, maximum delta is 0.019061651856086 + Root 8 not converged, maximum delta is 0.009309939610700 + Root 9 not converged, maximum delta is 0.009309939610673 + Root 10 not converged, maximum delta is 0.014178818748242 + Root 11 not converged, maximum delta is 0.015259731176932 + Root 12 not converged, maximum delta is 0.076470389548903 + Root 13 not converged, maximum delta is 0.076470389548092 + Root 14 not converged, maximum delta is 0.027138276603945 + Root 15 not converged, maximum delta is 0.027138276603153 + Excitation Energies [eV] at current iteration: + Root 1 : 9.984270161587132 Change is -0.002999200795895 + Root 2 : 12.454696828867830 Change is -0.015144706289129 + Root 3 : 13.112885932335430 Change is -0.006731868644088 + Root 4 : 14.974160468476240 Change is -0.015610115343925 + Root 5 : 16.859048222548130 Change is -0.000131471337045 + Root 6 : 16.859048222550420 Change is -0.000131471339290 + Root 7 : 18.071456083943950 Change is -0.111473593282743 + Root 8 : 19.606367173260400 Change is -0.000171631170135 + Root 9 : 19.606367173268690 Change is -0.000171631170235 + Root 10 : 21.391499159417670 Change is -0.166573425726441 + Root 11 : 25.443659768535110 Change is -0.063172324676076 + Root 12 : 25.974155813426560 Change is -0.021304323383105 + Root 13 : 25.974155813436350 Change is -0.021304323383395 + Root 14 : 26.651256465943280 Change is -0.065449884591609 + Root 15 : 26.651256465950520 Change is -0.065449884595814 + Iteration 3 Dimension 90 NMult 60 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 0.513476829492198 + Root 6 not converged, maximum delta is 0.513476829493027 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.224345144850473 + Root 9 not converged, maximum delta is 0.224345144849989 + Root 10 not converged, maximum delta is 0.001862054195919 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.114096124568137 + Root 13 not converged, maximum delta is 0.114096124568343 + Root 14 not converged, maximum delta is 0.010296847048633 + Root 15 not converged, maximum delta is 0.010296847048862 + Excitation Energies [eV] at current iteration: + Root 1 : 9.984269292550769 Change is -0.000000869036362 + Root 2 : 12.454691973028120 Change is -0.000004855839709 + Root 3 : 13.112884661349040 Change is -0.000001270986385 + Root 4 : 14.974145374841450 Change is -0.000015093634787 + Root 5 : 16.859048049712520 Change is -0.000000172835606 + Root 6 : 16.859048049716320 Change is -0.000000172834104 + Root 7 : 18.071423384666380 Change is -0.000032699277565 + Root 8 : 19.606366688756400 Change is -0.000000484504001 + Root 9 : 19.606366688762680 Change is -0.000000484506014 + Root 10 : 21.390694913405500 Change is -0.000804246012172 + Root 11 : 25.443623623643540 Change is -0.000036144891571 + Root 12 : 25.974152484400050 Change is -0.000003329026509 + Root 13 : 25.974152484410260 Change is -0.000003329026095 + Root 14 : 26.651250552179290 Change is -0.000005913763990 + Root 15 : 26.651250552186220 Change is -0.000005913764301 + Iteration 4 Dimension 91 NMult 90 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 0.159626483160099 + Root 6 not converged, maximum delta is 0.159626483159965 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.094336158280105 + Root 9 not converged, maximum delta is 0.094336158280489 + Root 10 has converged. + Root 11 has converged. + Root 12 not converged, maximum delta is 0.200963148848958 + Root 13 not converged, maximum delta is 0.200963148848890 + Root 14 not converged, maximum delta is 0.269875090065637 + Root 15 not converged, maximum delta is 0.269875090065646 + Excitation Energies [eV] at current iteration: + Root 1 : 9.984269292551016 Change is 0.000000000000246 + Root 2 : 12.454691972908390 Change is -0.000000000119733 + Root 3 : 13.112884661349170 Change is 0.000000000000131 + Root 4 : 14.974145374841730 Change is 0.000000000000281 + Root 5 : 16.859048049713240 Change is 0.000000000000719 + Root 6 : 16.859048049715600 Change is -0.000000000000716 + Root 7 : 18.071423384666380 Change is -0.000000000000003 + Root 8 : 19.606366688757340 Change is 0.000000000000946 + Root 9 : 19.606366688761880 Change is -0.000000000000801 + Root 10 : 21.390694911412570 Change is -0.000000001992928 + Root 11 : 25.443623623643730 Change is 0.000000000000187 + Root 12 : 25.974152484401350 Change is 0.000000000001296 + Root 13 : 25.974152484409360 Change is -0.000000000000900 + Root 14 : 26.651250552180230 Change is 0.000000000000946 + Root 15 : 26.651250552185150 Change is -0.000000000001076 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.008 Y2= 0.008 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=-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=-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= 1.003 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= 1.002 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= 6 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 + ExtSpn: IState= 7 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= 8 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= 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= 1.006 Y2= 0.006 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= 11 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= 12 X2= 1.000 Y2= 0.000 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.1460 1.3132 0.4007 + 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 0.8951 0.7228 0.0000 1.3236 0.6358 + 9 -0.7228 0.8951 0.0000 1.3236 0.6358 + 10 0.0000 0.0000 0.6725 0.4523 0.2370 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5221 0.2726 0.3970 + 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 -0.5827 -0.4706 0.0000 0.5610 0.5190 + 9 0.4706 -0.5827 0.0000 0.5610 0.5190 + 10 0.0000 0.0000 -0.5311 0.2820 0.2392 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.3335 -0.4129 0.0000 + 9 0.4129 0.3335 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 -0.0248 -0.1722 0.0000 + 15 0.1722 -0.0248 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 -0.7399 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.7195 -0.7195 -0.6434 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 -0.4129 -0.3335 + 9 0.0000 0.0000 0.0000 0.0000 0.3335 -0.4129 + 10 0.0000 0.0000 -0.7527 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 -1.1537 0.1661 + 15 0.0000 0.0000 0.0000 0.0000 -0.1661 -1.1537 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 -211.0669 211.0669 0.0000 0.0000 + 9 211.0669 -211.0669 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.5983 0.5983 0.3989 + 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 -0.5216 -0.3401 0.0000 0.8617 0.5745 + 9 -0.3401 -0.5216 0.0000 0.8617 0.5745 + 10 0.0000 0.0000 -0.3571 0.3571 0.2381 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 9.9843 eV 124.18 nm f=0.0000 =2.000 + 1A -> 2A -0.69039 + 1A -> 6A 0.16129 + 1B -> 2B 0.69039 + 1B -> 6B -0.16129 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.813587435630 + 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 12.4547 eV 99.55 nm f=0.4007 =0.000 + 1A -> 2A 0.70279 + 1B -> 2B 0.70279 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 13.1129 eV 94.55 nm f=0.0000 =2.000 + 1A -> 3A -0.70560 + 1B -> 3B 0.70560 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 14.9741 eV 82.80 nm f=0.0000 =0.000 + 1A -> 3A 0.70664 + 1B -> 3B 0.70664 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 16.8590 eV 73.54 nm f=0.0000 =2.000 + 1A -> 4A 0.68857 + 1A -> 5A -0.15981 + 1B -> 4B -0.58674 + 1B -> 5B -0.39422 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 16.8590 eV 73.54 nm f=0.0000 =2.000 + 1A -> 4A 0.15981 + 1A -> 5A 0.68857 + 1B -> 4B -0.39422 + 1B -> 5B 0.58674 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 18.0714 eV 68.61 nm f=0.0000 =2.000 + 1A -> 2A 0.16003 + 1A -> 6A 0.68720 + 1B -> 2B -0.16003 + 1B -> 6B -0.68720 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 19.6064 eV 63.24 nm f=0.6358 =0.000 + 1A -> 4A 0.70697 + 1B -> 4B 0.66951 + 1B -> 5B 0.22843 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 19.6064 eV 63.24 nm f=0.6358 =0.000 + 1A -> 5A 0.70697 + 1B -> 4B 0.22843 + 1B -> 5B -0.66951 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 21.3907 eV 57.96 nm f=0.2370 =0.000 + 1A -> 6A -0.70245 + 1B -> 6B -0.70245 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 25.4436 eV 48.73 nm f=0.0000 =2.000 + 1A -> 7A 0.70611 + 1B -> 7B -0.70611 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 25.9742 eV 47.73 nm f=0.0000 =2.000 + 1A -> 8A 0.64323 + 1A -> 9A -0.29301 + 1B -> 8B 0.44295 + 1B -> 9B -0.55081 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 25.9742 eV 47.73 nm f=0.0000 =2.000 + 1A -> 8A -0.29301 + 1A -> 9A -0.64323 + 1B -> 8B 0.55081 + 1B -> 9B 0.44295 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 26.6513 eV 46.52 nm f=0.0000 =0.000 + 1A -> 8A 0.64825 + 1A -> 9A -0.28236 + 1B -> 8B -0.43388 + 1B -> 9B 0.55830 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 26.6513 eV 46.52 nm f=0.0000 =0.000 + 1A -> 8A 0.28236 + 1A -> 9A 0.64825 + 1B -> 8B 0.55830 + 1B -> 9B 0.43388 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:20:24 2021, MaxMem= 33554432 cpu: 10.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 6 1.511781 + Leave Link 108 at Tue Jan 19 19:20:24 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 Tue Jan 19 19:20:24 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:20:25 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= 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 Tue Jan 19 19:20:25 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:20:25 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:20:25 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:20:25 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 R1 and R2 ints in memory in canonical form, NReq=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.17822951462583 + DIIS: error= 6.08D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.17822951462583 IErMin= 1 ErrMin= 6.08D-03 + ErrMax= 6.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 1.75D-03 + IDIUse=3 WtCom= 9.39D-01 WtEn= 6.08D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.452 Goal= None Shift= 0.000 + Gap= 2.452 Goal= None Shift= 0.000 + GapD= 2.452 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.35D-04 MaxDP=2.15D-03 OVMax= 1.41D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.17854912532038 Delta-E= -0.000319610695 Rises=F Damp=F + DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.17854912532038 IErMin= 2 ErrMin= 1.10D-03 + ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-05 BMatP= 1.75D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 + Coeff-Com: 0.822D-01 0.918D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.813D-01 0.919D+00 + Gap= 0.461 Goal= None Shift= 0.000 + Gap= 0.461 Goal= None Shift= 0.000 + RMSDP=2.75D-05 MaxDP=3.78D-04 DE=-3.20D-04 OVMax= 2.95D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.17856166812871 Delta-E= -0.000012542808 Rises=F Damp=F + DIIS: error= 1.19D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.17856166812871 IErMin= 3 ErrMin= 1.19D-04 + ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-07 BMatP= 3.14D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 + Coeff-Com: -0.763D-02 0.754D-01 0.932D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.762D-02 0.753D-01 0.932D+00 + Gap= 0.461 Goal= None Shift= 0.000 + Gap= 0.461 Goal= None Shift= 0.000 + RMSDP=2.92D-06 MaxDP=4.80D-05 DE=-1.25D-05 OVMax= 3.02D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.17856055587877 Delta-E= 0.000001112250 Rises=F Damp=F + DIIS: error= 3.95D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.17856055587877 IErMin= 1 ErrMin= 3.95D-06 + ErrMax= 3.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-10 BMatP= 8.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.461 Goal= None Shift= 0.000 + Gap= 0.461 Goal= None Shift= 0.000 + RMSDP=2.92D-06 MaxDP=4.80D-05 DE= 1.11D-06 OVMax= 2.86D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.17856055594248 Delta-E= -0.000000000064 Rises=F Damp=F + DIIS: error= 1.80D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.17856055594248 IErMin= 2 ErrMin= 1.80D-07 + ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 8.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.255D-01 0.103D+01 + Coeff: -0.255D-01 0.103D+01 + Gap= 0.461 Goal= None Shift= 0.000 + Gap= 0.461 Goal= None Shift= 0.000 + RMSDP=7.61D-09 MaxDP=7.76D-08 DE=-6.37D-11 OVMax= 5.49D-07 + + SCF Done: E(UB3LYP) = -1.17856055594 A.U. after 5 cycles + NFock= 5 Conv=0.76D-08 -V/T= 2.0815 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.089734520667D+00 PE=-3.519138043488D+00 EE= 5.893714561419D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:20:26 2021, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.81800837D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.81800837D+02 + + Leave Link 801 at Tue Jan 19 19:20:26 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 9.308546952185383 + Root 2 : 12.085060229875110 + Root 3 : 12.908690674324340 + Root 4 : 14.777954980162700 + Root 5 : 16.531457373487160 + Root 6 : 16.531457373491250 + Root 7 : 17.557138870713960 + Root 8 : 19.285098012064820 + Root 9 : 19.285098012072190 + Root 10 : 20.883239440247060 + Root 11 : 24.938771902361660 + Root 12 : 25.485110029651310 + Root 13 : 25.485110029656680 + Root 14 : 26.219218704398670 + Root 15 : 26.219218704405990 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 not converged, maximum delta is 0.002654564929177 + Root 2 not converged, maximum delta is 0.003762689456752 + Root 3 not converged, maximum delta is 0.002496660860693 + Root 4 not converged, maximum delta is 0.003667464114793 + Root 5 not converged, maximum delta is 0.520234019418531 + Root 6 not converged, maximum delta is 0.520234019418479 + Root 7 not converged, maximum delta is 0.016614147131154 + Root 8 not converged, maximum delta is 0.220214590570708 + Root 9 not converged, maximum delta is 0.220214590570634 + Root 10 not converged, maximum delta is 0.014139194818527 + Root 11 not converged, maximum delta is 0.012449573646706 + Root 12 not converged, maximum delta is 0.014901419478383 + Root 13 not converged, maximum delta is 0.014901419478557 + Root 14 not converged, maximum delta is 0.310238775950648 + Root 15 not converged, maximum delta is 0.310238775950784 + Excitation Energies [eV] at current iteration: + Root 1 : 9.306215334237613 Change is -0.002331617947769 + Root 2 : 12.071845348923580 Change is -0.013214880951525 + Root 3 : 12.904057949354390 Change is -0.004632724969950 + Root 4 : 14.767656406570580 Change is -0.010298573592122 + Root 5 : 16.531289277074010 Change is -0.000168096413152 + Root 6 : 16.531289277074240 Change is -0.000168096417010 + Root 7 : 17.452345299055650 Change is -0.104793571658311 + Root 8 : 19.284797623265150 Change is -0.000300388799669 + Root 9 : 19.284797623270760 Change is -0.000300388801427 + Root 10 : 20.736543146945390 Change is -0.146696293301670 + Root 11 : 24.888845606724240 Change is -0.049926295637421 + Root 12 : 25.469717736061700 Change is -0.015392293589616 + Root 13 : 25.469717736068900 Change is -0.015392293587773 + Root 14 : 26.180058460331540 Change is -0.039160244067120 + Root 15 : 26.180058460335380 Change is -0.039160244070606 + Iteration 3 Dimension 90 NMult 60 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 0.137957973942543 + Root 6 not converged, maximum delta is 0.137957973942635 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.358391197690977 + Root 9 not converged, maximum delta is 0.358391197690805 + Root 10 not converged, maximum delta is 0.002180716199533 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.156931650465283 + Root 13 not converged, maximum delta is 0.156931650465161 + Root 14 not converged, maximum delta is 0.203108612487252 + Root 15 not converged, maximum delta is 0.203108612486883 + Excitation Energies [eV] at current iteration: + Root 1 : 9.306214707266395 Change is -0.000000626971219 + Root 2 : 12.071840863482940 Change is -0.000004485440643 + Root 3 : 12.904056769164570 Change is -0.000001180189824 + Root 4 : 14.767642844422990 Change is -0.000013562147591 + Root 5 : 16.531288899006580 Change is -0.000000378067431 + Root 6 : 16.531288899008510 Change is -0.000000378065731 + Root 7 : 17.452326117080530 Change is -0.000019181975114 + Root 8 : 19.284797437154960 Change is -0.000000186110187 + Root 9 : 19.284797437161400 Change is -0.000000186109365 + Root 10 : 20.736070311807830 Change is -0.000472835137569 + Root 11 : 24.888830184880080 Change is -0.000015421844160 + Root 12 : 25.469714554805950 Change is -0.000003181255746 + Root 13 : 25.469714554811570 Change is -0.000003181257335 + Root 14 : 26.180048707472270 Change is -0.000009752859279 + Root 15 : 26.180048707474600 Change is -0.000009752860784 + Iteration 4 Dimension 95 NMult 90 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. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.422308679294825 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.422308679294922 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.267584272851211 + Root 9 not converged, maximum delta is 0.267584272850930 + Root 10 has converged. + Root 11 has converged. + New state 12 was old state 13 + Root 12 not converged, maximum delta is 0.335414159065751 + New state 13 was old state 12 + Root 13 not converged, maximum delta is 0.335414159066243 + Root 14 not converged, maximum delta is 0.531072361776435 + Root 15 not converged, maximum delta is 0.531072361776619 + Excitation Energies [eV] at current iteration: + Root 1 : 9.306214707267543 Change is 0.000000000001148 + Root 2 : 12.071840863397690 Change is -0.000000000085252 + Root 3 : 12.904056769164610 Change is 0.000000000000038 + Root 4 : 14.767642844422870 Change is -0.000000000000115 + Root 5 : 16.531288899006220 Change is -0.000000000002287 + Root 6 : 16.531288899008920 Change is 0.000000000002347 + Root 7 : 17.452326117080410 Change is -0.000000000000130 + Root 8 : 19.284797437157520 Change is 0.000000000002559 + Root 9 : 19.284797437158900 Change is -0.000000000002498 + Root 10 : 20.736070305758720 Change is -0.000000006049111 + Root 11 : 24.888830184880040 Change is -0.000000000000039 + Root 12 : 25.469714554533280 Change is -0.000000000278292 + Root 13 : 25.469714554534120 Change is -0.000000000271830 + Root 14 : 26.180048696217870 Change is -0.000000011254394 + Root 15 : 26.180048696222240 Change is -0.000000011252358 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.010 Y2= 0.010 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= 1.005 Y2= 0.005 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= 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= 1.003 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= 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= 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= 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= 1.002 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= 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= 1.007 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 + ExtSpn: IState= 11 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= 12 X2= 1.000 Y2= 0.000 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.1966 1.4318 0.4235 + 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 -1.0756 0.4598 0.0000 1.3683 0.6465 + 9 0.4598 1.0756 0.0000 1.3683 0.6465 + 10 0.0000 0.0000 0.6575 0.4322 0.2196 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5282 0.2790 0.4193 + 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 0.6852 -0.2929 0.0000 0.5552 0.5223 + 9 -0.2929 -0.6852 0.0000 0.5552 0.5223 + 10 0.0000 0.0000 -0.5038 0.2538 0.2221 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.2214 0.5179 0.0000 + 9 0.5179 -0.2214 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0373 -0.1937 0.0000 + 15 0.1937 0.0373 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 -0.7986 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.7338 -0.7338 -0.6551 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 0.5179 -0.2214 + 9 0.0000 0.0000 0.0000 0.0000 -0.2214 -0.5179 + 10 0.0000 0.0000 -0.7616 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 -1.1607 -0.2236 + 15 0.0000 0.0000 0.0000 0.0000 0.2236 -1.1607 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 + 8 168.4026 -168.4025 0.0000 0.0000 + 9 -168.4025 168.4026 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.6321 0.6321 0.4214 + 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 -0.7370 -0.1347 0.0000 0.8716 0.5811 + 9 -0.1347 -0.7370 0.0000 0.8716 0.5811 + 10 0.0000 0.0000 -0.3312 0.3312 0.2208 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 9.3062 eV 133.23 nm f=0.0000 =2.000 + 1A -> 2A -0.68998 + 1A -> 6A 0.16619 + 1B -> 2B 0.68998 + 1B -> 6B -0.16619 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.836563443448 + 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 12.0718 eV 102.71 nm f=0.4235 =0.000 + 1A -> 2A 0.70174 + 1B -> 2B 0.70174 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 12.9041 eV 96.08 nm f=0.0000 =2.000 + 1A -> 3A -0.70567 + 1B -> 3B 0.70567 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 14.7676 eV 83.96 nm f=0.0000 =0.000 + 1A -> 3A 0.70669 + 1B -> 3B 0.70669 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 16.5313 eV 75.00 nm f=0.0000 =2.000 + 1A -> 4A 0.31834 + 1A -> 5A 0.63121 + 1B -> 4B 0.23813 + 1B -> 5B -0.66562 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 16.5313 eV 75.00 nm f=0.0000 =2.000 + 1A -> 4A -0.63121 + 1A -> 5A 0.31834 + 1B -> 4B -0.66562 + 1B -> 5B -0.23813 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 17.4523 eV 71.04 nm f=0.0000 =2.000 + 1A -> 2A 0.16426 + 1A -> 6A 0.68637 + 1B -> 2B -0.16426 + 1B -> 6B -0.68637 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 19.2848 eV 64.29 nm f=0.6465 =0.000 + 1A -> 4A -0.66838 + 1A -> 5A -0.23178 + 1B -> 4B 0.63472 + 1B -> 5B -0.31238 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 19.2848 eV 64.29 nm f=0.6465 =0.000 + 1A -> 4A -0.23178 + 1A -> 5A 0.66838 + 1B -> 4B 0.31238 + 1B -> 5B 0.63472 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 20.7361 eV 59.79 nm f=0.2196 =0.000 + 1A -> 6A -0.70127 + 1B -> 6B -0.70127 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 24.8888 eV 49.82 nm f=0.0000 =2.000 + 1A -> 7A 0.70612 + 1B -> 7B -0.70612 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 25.4697 eV 48.68 nm f=0.0000 =2.000 + 1A -> 8A -0.70627 + 1B -> 8B -0.31833 + 1B -> 9B 0.63109 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 25.4697 eV 48.68 nm f=0.0000 =2.000 + 1A -> 9A 0.70627 + 1B -> 8B -0.63109 + 1B -> 9B -0.31833 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 26.1800 eV 47.36 nm f=0.0000 =0.000 + 1A -> 8A -0.55908 + 1A -> 9A -0.43287 + 1B -> 8B -0.16223 + 1B -> 9B -0.68821 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 26.1800 eV 47.36 nm f=0.0000 =0.000 + 1A -> 8A 0.43287 + 1A -> 9A -0.55908 + 1B -> 8B -0.68821 + 1B -> 9B 0.16223 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:20:40 2021, MaxMem= 33554432 cpu: 11.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 7 1.606267 + Leave Link 108 at Tue Jan 19 19:20:40 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 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 Tue Jan 19 19:20:40 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 0.6225614219 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:20:40 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= 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 Tue Jan 19 19:20:40 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:20:40 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:20:40 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:20:41 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 R1 and R2 ints in memory in canonical form, NReq=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.17402549852762 + DIIS: error= 5.53D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.17402549852762 IErMin= 1 ErrMin= 5.53D-03 + ErrMax= 5.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 1.42D-03 + IDIUse=3 WtCom= 9.45D-01 WtEn= 5.53D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.301 Goal= None Shift= 0.000 + Gap= 2.301 Goal= None Shift= 0.000 + GapD= 2.301 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.30D-04 MaxDP=1.97D-03 OVMax= 1.33D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.17430117480227 Delta-E= -0.000275676275 Rises=F Damp=F + DIIS: error= 9.69D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.17430117480227 IErMin= 2 ErrMin= 9.69D-04 + ErrMax= 9.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-05 BMatP= 1.42D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.69D-03 + Coeff-Com: 0.817D-01 0.918D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.809D-01 0.919D+00 + Gap= 0.442 Goal= None Shift= 0.000 + Gap= 0.442 Goal= None Shift= 0.000 + RMSDP=2.58D-05 MaxDP=3.69D-04 DE=-2.76D-04 OVMax= 2.69D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.17431145212507 Delta-E= -0.000010277323 Rises=F Damp=F + DIIS: error= 1.02D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.17431145212507 IErMin= 3 ErrMin= 1.02D-04 + ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-07 BMatP= 2.48D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 + Coeff-Com: -0.751D-02 0.712D-01 0.936D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.750D-02 0.712D-01 0.936D+00 + Gap= 0.442 Goal= None Shift= 0.000 + Gap= 0.442 Goal= None Shift= 0.000 + RMSDP=2.63D-06 MaxDP=4.08D-05 DE=-1.03D-05 OVMax= 2.65D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.17431096093297 Delta-E= 0.000000491192 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.17431096093297 IErMin= 1 ErrMin= 3.24D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-10 BMatP= 4.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.442 Goal= None Shift= 0.000 + Gap= 0.442 Goal= None Shift= 0.000 + RMSDP=2.63D-06 MaxDP=4.08D-05 DE= 4.91D-07 OVMax= 2.12D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.17431096096627 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 1.07D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.17431096096627 IErMin= 2 ErrMin= 1.07D-07 + ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-13 BMatP= 4.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.308D-01 0.103D+01 + Coeff: -0.308D-01 0.103D+01 + Gap= 0.442 Goal= None Shift= 0.000 + Gap= 0.442 Goal= None Shift= 0.000 + RMSDP=7.82D-09 MaxDP=9.28D-08 DE=-3.33D-11 OVMax= 3.43D-07 + + SCF Done: E(UB3LYP) = -1.17431096097 A.U. after 5 cycles + NFock= 5 Conv=0.78D-08 -V/T= 2.1188 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.049620666061D+00 PE=-3.419505571009D+00 EE= 5.730125221111D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:20:42 2021, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.68821304D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.68821304D+02 + + Leave Link 801 at Tue Jan 19 19:20:42 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 809553 trying DSYEV. + New state 12 was old state 13 + New state 13 was old state 12 + Excitation Energies [eV] at current iteration: + Root 1 : 8.635020747708532 + Root 2 : 11.713282026981780 + Root 3 : 12.715794560312770 + Root 4 : 14.582371644007910 + Root 5 : 16.230718222298610 + Root 6 : 16.230718222304040 + Root 7 : 16.970367385229400 + Root 8 : 18.985383976778880 + Root 9 : 18.985383976792000 + Root 10 : 20.222305813633170 + Root 11 : 24.367401556588240 + Root 12 : 24.993680729405220 + Root 13 : 24.993680729411370 + Root 14 : 25.749496180156460 + Root 15 : 25.749496180161140 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001938231099974 + Root 2 not converged, maximum delta is 0.003248475874691 + Root 3 not converged, maximum delta is 0.002038051306870 + Root 4 not converged, maximum delta is 0.003448935591133 + Root 5 not converged, maximum delta is 0.194335546392322 + Root 6 not converged, maximum delta is 0.194335546392328 + Root 7 not converged, maximum delta is 0.011503712018690 + Root 8 not converged, maximum delta is 0.001267016349263 + Root 9 not converged, maximum delta is 0.001267016349188 + Root 10 not converged, maximum delta is 0.012625499712768 + Root 11 not converged, maximum delta is 0.008754659489045 + Root 12 not converged, maximum delta is 0.043452387582398 + Root 13 not converged, maximum delta is 0.043452387582538 + Root 14 not converged, maximum delta is 0.009445957318074 + Root 15 not converged, maximum delta is 0.009445957318192 + Excitation Energies [eV] at current iteration: + Root 1 : 8.633445616632034 Change is -0.001575131076498 + Root 2 : 11.703206381034780 Change is -0.010075645947009 + Root 3 : 12.712795186743580 Change is -0.002999373569190 + Root 4 : 14.576018113351720 Change is -0.006353530656195 + Root 5 : 16.230457458548810 Change is -0.000260763749794 + Root 6 : 16.230457458553050 Change is -0.000260763750997 + Root 7 : 16.887777829416750 Change is -0.082589555812649 + Root 8 : 18.984863748491750 Change is -0.000520228287128 + Root 9 : 18.984863748504680 Change is -0.000520228287321 + Root 10 : 20.112205858720840 Change is -0.110099954912326 + Root 11 : 24.331185134947030 Change is -0.036216421641203 + Root 12 : 24.982630778384370 Change is -0.011049951020849 + Root 13 : 24.982630778392810 Change is -0.011049951018556 + Root 14 : 25.725740863506700 Change is -0.023755316649758 + Root 15 : 25.725740863511450 Change is -0.023755316649695 + Iteration 3 Dimension 90 NMult 60 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 0.137036690068221 + Root 6 not converged, maximum delta is 0.137036690068607 + Root 7 has converged. + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.002986974598938 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.057550542692209 + Root 13 not converged, maximum delta is 0.057550542692225 + Root 14 not converged, maximum delta is 0.014075258593646 + Root 15 not converged, maximum delta is 0.014075258593662 + Excitation Energies [eV] at current iteration: + Root 1 : 8.633445357272128 Change is -0.000000259359906 + Root 2 : 11.703202382231170 Change is -0.000003998803602 + Root 3 : 12.712794473216010 Change is -0.000000713527568 + Root 4 : 14.576004405683760 Change is -0.000013707667955 + Root 5 : 16.230457286002150 Change is -0.000000172546668 + Root 6 : 16.230457286007280 Change is -0.000000172545767 + Root 7 : 16.887766119873800 Change is -0.000011709542957 + Root 8 : 18.984862337646240 Change is -0.000001410845514 + Root 9 : 18.984862337659060 Change is -0.000001410845616 + Root 10 : 20.111836446559050 Change is -0.000369412161795 + Root 11 : 24.331152823735890 Change is -0.000032311211146 + Root 12 : 24.982627212867390 Change is -0.000003565516976 + Root 13 : 24.982627212875080 Change is -0.000003565517735 + Root 14 : 25.725731529530260 Change is -0.000009333976442 + Root 15 : 25.725731529533530 Change is -0.000009333977914 + Iteration 4 Dimension 95 NMult 90 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 0.362819679876914 + Root 6 not converged, maximum delta is 0.362819679876756 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.077635384367109 + Root 9 not converged, maximum delta is 0.077635384366699 + Root 10 has converged. + Root 11 has converged. + Root 12 not converged, maximum delta is 0.056030169828113 + Root 13 not converged, maximum delta is 0.056030169828221 + Root 14 not converged, maximum delta is 0.055604159173143 + Root 15 not converged, maximum delta is 0.055604159173022 + Excitation Energies [eV] at current iteration: + Root 1 : 8.633445357273063 Change is 0.000000000000934 + Root 2 : 11.703202382136620 Change is -0.000000000094549 + Root 3 : 12.712794473216050 Change is 0.000000000000039 + Root 4 : 14.576004405685130 Change is 0.000000000001369 + Root 5 : 16.230457286003050 Change is 0.000000000000903 + Root 6 : 16.230457286006300 Change is -0.000000000000976 + Root 7 : 16.887766119873690 Change is -0.000000000000103 + Root 8 : 18.984862337646560 Change is 0.000000000000323 + Root 9 : 18.984862337658650 Change is -0.000000000000411 + Root 10 : 20.111836388323480 Change is -0.000000058235566 + Root 11 : 24.331152823735980 Change is 0.000000000000088 + Root 12 : 24.982627211423650 Change is -0.000000001443742 + Root 13 : 24.982627211431620 Change is -0.000000001443458 + Root 14 : 25.725731493440720 Change is -0.000000036089539 + Root 15 : 25.725731493446170 Change is -0.000000036087367 + Iteration 5 Dimension 97 NMult 95 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 0.144130654125850 + Root 6 not converged, maximum delta is 0.144130654125916 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.108091365949029 + Root 9 not converged, maximum delta is 0.108091365949057 + Root 10 has converged. + Root 11 has converged. + Root 12 not converged, maximum delta is 0.540343229513937 + Root 13 not converged, maximum delta is 0.540343229513770 + Root 14 not converged, maximum delta is 0.126973013575533 + Root 15 not converged, maximum delta is 0.126973013575668 + Excitation Energies [eV] at current iteration: + Root 1 : 8.633445357271958 Change is -0.000000000001104 + Root 2 : 11.703202382137380 Change is 0.000000000000760 + Root 3 : 12.712794473216090 Change is 0.000000000000038 + Root 4 : 14.576004405684100 Change is -0.000000000001030 + Root 5 : 16.230457285887810 Change is -0.000000000115236 + Root 6 : 16.230457285888790 Change is -0.000000000117514 + Root 7 : 16.887766119873760 Change is 0.000000000000073 + Root 8 : 18.984862333834320 Change is -0.000000003812244 + Root 9 : 18.984862333844260 Change is -0.000000003814392 + Root 10 : 20.111836388323540 Change is 0.000000000000063 + Root 11 : 24.331152823735900 Change is -0.000000000000079 + Root 12 : 24.982627211426210 Change is 0.000000000002562 + Root 13 : 24.982627211429070 Change is -0.000000000002553 + Root 14 : 25.725731493440740 Change is 0.000000000000027 + Root 15 : 25.725731493445330 Change is -0.000000000000840 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.013 Y2= 0.013 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= 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=-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= 1.003 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= 1.002 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= 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= 1.004 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= 8 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= 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= 1.008 Y2= 0.008 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= 11 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= 12 X2= 1.000 Y2= 0.000 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.2469 1.5547 0.4458 + 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 0.9036 0.7712 0.0000 1.4113 0.6564 + 9 -0.7712 0.9036 0.0000 1.4113 0.6564 + 10 0.0000 0.0000 0.6384 0.4075 0.2008 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5335 0.2846 0.4411 + 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 -0.5637 -0.4811 0.0000 0.5492 0.5248 + 9 0.4811 -0.5637 0.0000 0.5492 0.5248 + 10 0.0000 0.0000 -0.4750 0.2257 0.2035 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.3864 -0.4527 0.0000 + 9 0.4527 0.3864 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.1400 -0.1720 0.0000 + 15 0.1720 0.1400 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 -0.8569 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.7478 -0.7478 -0.6659 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 -0.4527 -0.3864 + 9 0.0000 0.0000 0.0000 0.0000 0.3864 -0.4527 + 10 0.0000 0.0000 -0.7630 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 -0.9289 -0.7561 + 15 0.0000 0.0000 0.0000 0.0000 0.7561 -0.9289 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 -246.9086 246.9086 0.0000 0.0000 + 9 246.9086 -246.9086 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.6652 0.6652 0.4435 + 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 -0.5093 -0.3711 0.0000 0.8804 0.5869 + 9 -0.3711 -0.5093 0.0000 0.8804 0.5869 + 10 0.0000 0.0000 -0.3033 0.3033 0.2022 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 8.6334 eV 143.61 nm f=0.0000 =2.000 + 1A -> 2A -0.69020 + 1A -> 6A 0.16928 + 1B -> 2B 0.69020 + 1B -> 6B -0.16928 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.857037668232 + 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 11.7032 eV 105.94 nm f=0.4458 =0.000 + 1A -> 2A 0.70067 + 1A -> 6A 0.10732 + 1B -> 2B 0.70067 + 1B -> 6B 0.10732 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 12.7128 eV 97.53 nm f=0.0000 =2.000 + 1A -> 3A -0.70574 + 1B -> 3B 0.70574 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 14.5760 eV 85.06 nm f=0.0000 =0.000 + 1A -> 3A 0.70674 + 1B -> 3B 0.70674 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 16.2305 eV 76.39 nm f=0.0000 =2.000 + 1A -> 4A 0.70682 + 1B -> 4B -0.70480 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 16.2305 eV 76.39 nm f=0.0000 =2.000 + 1A -> 5A 0.70682 + 1B -> 5B -0.70480 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 16.8878 eV 73.42 nm f=0.0000 =2.000 + 1A -> 2A 0.16655 + 1A -> 6A 0.68599 + 1B -> 2B -0.16655 + 1B -> 6B -0.68599 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 18.9849 eV 65.31 nm f=0.6564 =0.000 + 1A -> 4A 0.33266 + 1A -> 5A 0.62436 + 1B -> 4B 0.29694 + 1B -> 5B 0.64212 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 18.9849 eV 65.31 nm f=0.6564 =0.000 + 1A -> 4A -0.62436 + 1A -> 5A 0.33266 + 1B -> 4B -0.64212 + 1B -> 5B 0.29694 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 20.1118 eV 61.65 nm f=0.2008 =0.000 + 1A -> 2A 0.11069 + 1A -> 6A -0.69998 + 1B -> 2B 0.11069 + 1B -> 6B -0.69998 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 24.3312 eV 50.96 nm f=0.0000 =2.000 + 1A -> 7A 0.70611 + 1B -> 7B -0.70611 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 24.9826 eV 49.63 nm f=0.0000 =2.000 + 1A -> 8A 0.42144 + 1A -> 9A -0.56745 + 1B -> 8B -0.35733 + 1B -> 9B 0.60987 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 24.9826 eV 49.63 nm f=0.0000 =2.000 + 1A -> 8A 0.56745 + 1A -> 9A 0.42144 + 1B -> 8B -0.60987 + 1B -> 9B -0.35733 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 25.7257 eV 48.19 nm f=0.0000 =0.000 + 1A -> 8A -0.26246 + 1A -> 9A -0.65656 + 1B -> 8B -0.33221 + 1B -> 9B -0.62417 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 25.7257 eV 48.19 nm f=0.0000 =0.000 + 1A -> 8A -0.65656 + 1A -> 9A 0.26246 + 1B -> 8B -0.62417 + 1B -> 9B 0.33221 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:20:56 2021, MaxMem= 33554432 cpu: 12.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 8 1.700754 + Leave Link 108 at Tue Jan 19 19:20:56 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 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 Tue Jan 19 19:20:56 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 0.5879746762 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:20:56 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= 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 Tue Jan 19 19:20:56 2021, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:20:56 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:20:56 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:20:57 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 R1 and R2 ints in memory in canonical form, NReq=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.16815232146773 + DIIS: error= 5.06D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.16815232146773 IErMin= 1 ErrMin= 5.06D-03 + ErrMax= 5.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.16D-03 + IDIUse=3 WtCom= 9.49D-01 WtEn= 5.06D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.171 Goal= None Shift= 0.000 + Gap= 2.171 Goal= None Shift= 0.000 + GapD= 2.171 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.24D-04 MaxDP=1.76D-03 OVMax= 1.25D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.16839021422990 Delta-E= -0.000237892762 Rises=F Damp=F + DIIS: error= 8.50D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.16839021422990 IErMin= 2 ErrMin= 8.50D-04 + ErrMax= 8.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 1.16D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.50D-03 + Coeff-Com: 0.808D-01 0.919D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.801D-01 0.920D+00 + Gap= 0.424 Goal= None Shift= 0.000 + Gap= 0.424 Goal= None Shift= 0.000 + RMSDP=2.42D-05 MaxDP=3.65D-04 DE=-2.38D-04 OVMax= 2.46D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.16839861737512 Delta-E= -0.000008403145 Rises=F Damp=F + DIIS: error= 8.84D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.16839861737512 IErMin= 3 ErrMin= 8.84D-05 + ErrMax= 8.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 1.95D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.731D-02 0.679D-01 0.939D+00 + Coeff: -0.731D-02 0.679D-01 0.939D+00 + Gap= 0.424 Goal= None Shift= 0.000 + Gap= 0.424 Goal= None Shift= 0.000 + RMSDP=2.36D-06 MaxDP=3.45D-05 DE=-8.40D-06 OVMax= 2.34D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.16839820333748 Delta-E= 0.000000414038 Rises=F Damp=F + DIIS: error= 1.64D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.16839820333748 IErMin= 1 ErrMin= 1.64D-06 + ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 1.75D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.424 Goal= None Shift= 0.000 + Gap= 0.424 Goal= None Shift= 0.000 + RMSDP=2.36D-06 MaxDP=3.45D-05 DE= 4.14D-07 OVMax= 1.58D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.16839820335186 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 8.48D-08 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.16839820335186 IErMin= 2 ErrMin= 8.48D-08 + ErrMax= 8.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-13 BMatP= 1.75D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.297D-01 0.103D+01 + Coeff: -0.297D-01 0.103D+01 + Gap= 0.424 Goal= None Shift= 0.000 + Gap= 0.424 Goal= None Shift= 0.000 + RMSDP=4.87D-09 MaxDP=7.29D-08 DE=-1.44D-11 OVMax= 2.97D-07 + + SCF Done: E(UB3LYP) = -1.16839820335 A.U. after 5 cycles + NFock= 5 Conv=0.49D-08 -V/T= 2.1524 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.013888625661D+00 PE=-3.327750008215D+00 EE= 5.574885029905D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:20:58 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.54090326D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.54090326D+02 + + Leave Link 801 at Tue Jan 19 19:20:58 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 7.970202807500375 + Root 2 : 11.354136388554580 + Root 3 : 12.539382505588070 + Root 4 : 14.401568545287240 + Root 5 : 15.954859624219350 + Root 6 : 15.954859624224130 + Root 7 : 16.426940189662160 + Root 8 : 18.705481970123690 + Root 9 : 18.705481970132170 + Root 10 : 19.597223789231970 + Root 11 : 23.795085103506540 + Root 12 : 24.518571111510780 + Root 13 : 24.518571111518670 + Root 14 : 25.300336572190830 + Root 15 : 25.300336572196150 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001597210974101 + Root 2 not converged, maximum delta is 0.002662759369058 + Root 3 not converged, maximum delta is 0.001695079727933 + Root 4 not converged, maximum delta is 0.003229861173082 + Root 5 not converged, maximum delta is 0.266251367552967 + Root 6 not converged, maximum delta is 0.266251367552908 + Root 7 not converged, maximum delta is 0.012122082764183 + Root 8 not converged, maximum delta is 0.025248974138022 + Root 9 not converged, maximum delta is 0.025248974138022 + Root 10 not converged, maximum delta is 0.010414259564278 + Root 11 not converged, maximum delta is 0.005677481299049 + Root 12 not converged, maximum delta is 0.050276921810435 + Root 13 not converged, maximum delta is 0.050276921810409 + Root 14 not converged, maximum delta is 0.011563198552185 + Root 15 not converged, maximum delta is 0.011563198552247 + Excitation Energies [eV] at current iteration: + Root 1 : 7.969277022755636 Change is -0.000925784744739 + Root 2 : 11.347293208050880 Change is -0.006843180503706 + Root 3 : 12.537624217882020 Change is -0.001758287706050 + Root 4 : 14.397892655773560 Change is -0.003675889513675 + Root 5 : 15.954441914816210 Change is -0.000417709403144 + Root 6 : 15.954441914819540 Change is -0.000417709404591 + Root 7 : 16.373668195985720 Change is -0.053271993676444 + Root 8 : 18.704712840997740 Change is -0.000769129125950 + Root 9 : 18.704712841006630 Change is -0.000769129125530 + Root 10 : 19.517735353246930 Change is -0.079488435985042 + Root 11 : 23.770081600136620 Change is -0.025003503369923 + Root 12 : 24.510546914655740 Change is -0.008024196855038 + Root 13 : 24.510546914664370 Change is -0.008024196854301 + Root 14 : 25.285680455881080 Change is -0.014656116309742 + Root 15 : 25.285680455886350 Change is -0.014656116309803 + Iteration 3 Dimension 90 NMult 60 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 0.176043148834030 + Root 6 not converged, maximum delta is 0.176043148834125 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.348406916948530 + Root 9 not converged, maximum delta is 0.348406916948525 + Root 10 not converged, maximum delta is 0.001107901773992 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.135415384836711 + Root 13 not converged, maximum delta is 0.135415384836689 + No map to state 14 + New state 15 was old state 14 + Root 15 not converged, maximum delta is 0.126456508498844 + Excitation Energies [eV] at current iteration: + Root 1 : 7.969276504417435 Change is -0.000000518338201 + Root 2 : 11.347291456273780 Change is -0.000001751777095 + Root 3 : 12.537623569275790 Change is -0.000000648606232 + Root 4 : 14.397878045263310 Change is -0.000014610510252 + Root 5 : 15.954441401638150 Change is -0.000000513178060 + Root 6 : 15.954441401643000 Change is -0.000000513176540 + Root 7 : 16.373629957644530 Change is -0.000038238341186 + Root 8 : 18.704710975884600 Change is -0.000001865113143 + Root 9 : 18.704710975888290 Change is -0.000001865118345 + Root 10 : 19.517620328956760 Change is -0.000115024290168 + Root 11 : 23.770076531639630 Change is -0.000005068496983 + Root 12 : 24.510543261536940 Change is -0.000003653118809 + Root 13 : 24.510543261544160 Change is -0.000003653120202 + Root 14 : 25.145767135146800 + Root 15 : 25.285670796821970 Change is -0.000009659059116 + Iteration 4 Dimension 96 NMult 90 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 0.511653265394735 + Root 6 not converged, maximum delta is 0.511653265394644 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.363448748629025 + Root 9 not converged, maximum delta is 0.363448748629040 + Root 10 has converged. + Root 11 has converged. + Root 12 not converged, maximum delta is 0.170275677498581 + Root 13 not converged, maximum delta is 0.170275677743643 + Root 14 not converged, maximum delta is 0.018535775439689 + Root 15 not converged, maximum delta is 0.031560469956173 + Excitation Energies [eV] at current iteration: + Root 1 : 7.969276504416960 Change is -0.000000000000474 + Root 2 : 11.347291456210750 Change is -0.000000000063029 + Root 3 : 12.537623569276140 Change is 0.000000000000347 + Root 4 : 14.397877781656280 Change is -0.000000263607028 + Root 5 : 15.954441401425110 Change is -0.000000000213040 + Root 6 : 15.954441401426690 Change is -0.000000000216309 + Root 7 : 16.373629957644600 Change is 0.000000000000069 + Root 8 : 18.704710970432690 Change is -0.000000005451908 + Root 9 : 18.704710970440720 Change is -0.000000005447570 + Root 10 : 19.517620306850940 Change is -0.000000022105819 + Root 11 : 23.770076531639830 Change is 0.000000000000190 + Root 12 : 24.510543261387930 Change is -0.000000000149005 + Root 13 : 24.510543261542320 Change is -0.000000000001843 + Root 14 : 25.011658840237590 Change is -0.134108294909217 + Root 15 : 25.285670777608080 Change is -0.000000019213890 + Iteration 5 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 0.452332554602272 + Root 6 not converged, maximum delta is 0.452332554602145 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.012609961105949 + Root 9 not converged, maximum delta is 0.012609961105927 + Root 10 has converged. + Root 11 has converged. + Root 12 has converged. + Root 13 has converged. + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 7.969276504416816 Change is -0.000000000000145 + Root 2 : 11.347291456210150 Change is -0.000000000000601 + Root 3 : 12.537623569274700 Change is -0.000000000001443 + Root 4 : 14.397877747393100 Change is -0.000000034263181 + Root 5 : 15.954441401423340 Change is -0.000000000001764 + Root 6 : 15.954441401428020 Change is 0.000000000001335 + Root 7 : 16.373629957644620 Change is 0.000000000000021 + Root 8 : 18.704710970432600 Change is -0.000000000000085 + Root 9 : 18.704710970440810 Change is 0.000000000000097 + Root 10 : 19.517620306850920 Change is -0.000000000000018 + Root 11 : 23.770076531639590 Change is -0.000000000000236 + Root 12 : 24.510543261387910 Change is -0.000000000000021 + Root 13 : 24.510543261542280 Change is -0.000000000000042 + Root 14 : 25.011583337679440 Change is -0.000075502558146 + Root 15 : 25.285670777608050 Change is -0.000000000000027 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.017 Y2= 0.017 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= 1.008 Y2= 0.008 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= 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=-1.11D-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= 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= 1.002 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= 1.004 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= 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= 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= 1.009 Y2= 0.009 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= 11 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= 12 X2= 1.000 Y2= 0.000 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.2965 1.6809 0.4673 + 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 1.1880 0.2024 0.0000 1.4523 0.6655 + 9 -0.2024 1.1880 0.0000 1.4523 0.6655 + 10 0.0000 0.0000 0.6155 0.3788 0.1811 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5377 0.2891 0.4622 + 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 -0.1238 0.0000 0.5430 0.5266 + 9 0.1238 -0.7264 0.0000 0.5430 0.5266 + 10 0.0000 0.0000 -0.4451 0.1981 0.1841 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.1053 -0.6177 0.0000 + 9 0.6177 0.1053 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.0406 -0.2441 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 -0.9145 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.7612 -0.7612 -0.6755 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 -0.6177 -0.1053 + 9 0.0000 0.0000 0.0000 0.0000 0.1053 -0.6177 + 10 0.0000 0.0000 -0.7569 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.3945 0.3945 -1.6893 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.1963 -0.1987 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 -88.4341 88.4341 0.0000 0.0000 + 9 88.4341 -88.4341 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.6971 0.6971 0.4648 + 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 -0.8630 -0.0251 0.0000 0.8880 0.5920 + 9 -0.0251 -0.8630 0.0000 0.8880 0.5920 + 10 0.0000 0.0000 -0.2739 0.2739 0.1826 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 7.9693 eV 155.58 nm f=0.0000 =2.000 + 1A -> 2A -0.69111 + 1A -> 4A 0.17063 + 1B -> 2B 0.69111 + 1B -> 4B -0.17063 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.875532667910 + 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 11.3473 eV 109.26 nm f=0.4673 =0.000 + 1A -> 2A 0.69963 + 1A -> 4A 0.11698 + 1B -> 2B 0.69963 + 1B -> 4B 0.11698 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 12.5376 eV 98.89 nm f=0.0000 =2.000 + 1A -> 3A -0.70580 + 1B -> 3B 0.70580 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 14.3979 eV 86.11 nm f=0.0000 =0.000 + 1A -> 3A 0.70677 + 1B -> 3B 0.70677 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 15.9544 eV 77.71 nm f=0.0000 =2.000 + 1A -> 5A 0.45584 + 1A -> 6A 0.54050 + 1B -> 6B -0.70037 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 15.9544 eV 77.71 nm f=0.0000 =2.000 + 1A -> 5A 0.54050 + 1A -> 6A -0.45584 + 1B -> 5B -0.70037 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 16.3736 eV 75.72 nm f=0.0000 =2.000 + 1A -> 2A 0.16695 + 1A -> 4A 0.68606 + 1B -> 2B -0.16695 + 1B -> 4B -0.68606 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 18.7047 eV 66.29 nm f=0.6655 =0.000 + 1A -> 5A 0.48951 + 1A -> 6A 0.51079 + 1B -> 6B 0.70554 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 18.7047 eV 66.29 nm f=0.6655 =0.000 + 1A -> 5A 0.51079 + 1A -> 6A -0.48951 + 1B -> 5B 0.70554 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 19.5176 eV 63.52 nm f=0.1811 =0.000 + 1A -> 2A 0.12122 + 1A -> 4A -0.69864 + 1B -> 2B 0.12122 + 1B -> 4B -0.69864 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 23.7701 eV 52.16 nm f=0.0000 =2.000 + 1A -> 7A 0.70609 + 1B -> 7B -0.70609 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 24.5105 eV 50.58 nm f=0.0000 =2.000 + 1A -> 8A 0.51439 + 1A -> 9A 0.48480 + 1B -> 8B -0.14812 + 1B -> 9B -0.69115 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 24.5105 eV 50.58 nm f=0.0000 =2.000 + 1A -> 8A -0.48480 + 1A -> 9A 0.51439 + 1B -> 8B -0.69115 + 1B -> 9B 0.14812 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 25.0116 eV 49.57 nm f=0.0000 =0.000 + 1A -> 7A -0.70481 + 1B -> 7B -0.70481 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 25.2857 eV 49.03 nm f=0.0000 =0.000 + 1A -> 8A -0.70528 + 1B -> 8B 0.32236 + 1B -> 9B -0.62932 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:21:12 2021, MaxMem= 33554432 cpu: 12.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 9 1.795240 + Leave Link 108 at Tue Jan 19 19:21:12 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 Tue Jan 19 19:21:12 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:21:13 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= 1.26D-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 Tue Jan 19 19:21:13 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:21:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:21:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:21:13 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 R1 and R2 ints in memory in canonical form, NReq=8160774. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.16109149026860 + DIIS: error= 4.66D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.16109149026860 IErMin= 1 ErrMin= 4.66D-03 + ErrMax= 4.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-04 BMatP= 9.55D-04 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.66D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.058 Goal= None Shift= 0.000 + Gap= 2.058 Goal= None Shift= 0.000 + GapD= 2.058 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.20D-04 MaxDP=1.70D-03 OVMax= 1.17D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.16129702820132 Delta-E= -0.000205537933 Rises=F Damp=F + DIIS: error= 7.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.16129702820132 IErMin= 2 ErrMin= 7.45D-04 + ErrMax= 7.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 9.55D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.45D-03 + Coeff-Com: 0.792D-01 0.921D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.786D-01 0.921D+00 + Gap= 0.406 Goal= None Shift= 0.000 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=2.27D-05 MaxDP=3.59D-04 DE=-2.06D-04 OVMax= 2.24D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.16130388354476 Delta-E= -0.000006855343 Rises=F Damp=F + DIIS: error= 7.69D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.16130388354476 IErMin= 3 ErrMin= 7.69D-05 + ErrMax= 7.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 1.54D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.705D-02 0.655D-01 0.942D+00 + Coeff: -0.705D-02 0.655D-01 0.942D+00 + Gap= 0.405 Goal= None Shift= 0.000 + Gap= 0.405 Goal= None Shift= 0.000 + RMSDP=2.13D-06 MaxDP=3.14D-05 DE=-6.86D-06 OVMax= 2.07D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.16130390805152 Delta-E= -0.000000024507 Rises=F Damp=F + DIIS: error= 1.11D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.16130390805152 IErMin= 1 ErrMin= 1.11D-06 + ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-11 BMatP= 9.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.405 Goal= None Shift= 0.000 + Gap= 0.405 Goal= None Shift= 0.000 + RMSDP=2.13D-06 MaxDP=3.14D-05 DE=-2.45D-08 OVMax= 1.06D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.16130390805885 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 5.88D-08 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.16130390805885 IErMin= 2 ErrMin= 5.88D-08 + ErrMax= 5.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 9.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.400D-01 0.104D+01 + Coeff: -0.400D-01 0.104D+01 + Gap= 0.405 Goal= None Shift= 0.000 + Gap= 0.405 Goal= None Shift= 0.000 + RMSDP=3.70D-09 MaxDP=9.01D-08 DE=-7.33D-12 OVMax= 1.94D-07 + + SCF Done: E(UB3LYP) = -1.16130390806 A.U. after 5 cycles + NFock= 5 Conv=0.37D-08 -V/T= 2.1825 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.820519481000D-01 PE=-3.243122555676D+00 EE= 5.427380588961D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:21:14 2021, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.41976402D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.41976402D+02 + + Leave Link 801 at Tue Jan 19 19:21:14 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 12 was old state 13 + New state 13 was old state 12 + Excitation Energies [eV] at current iteration: + Root 1 : 7.317551877105269 + Root 2 : 11.007754025897880 + Root 3 : 12.378203641491220 + Root 4 : 14.234266063326390 + Root 5 : 15.701748119409010 + Root 6 : 15.701748119420370 + Root 7 : 15.945172436173880 + Root 8 : 18.443552917440210 + Root 9 : 18.443552917452820 + Root 10 : 19.010129411786650 + Root 11 : 23.229352755661580 + Root 12 : 24.057642327768250 + Root 13 : 24.057642411513290 + Root 14 : 24.529820229446320 + Root 15 : 24.867641073336200 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001283710972897 + Root 2 not converged, maximum delta is 0.001997826688662 + Root 3 not converged, maximum delta is 0.001120581197524 + Root 4 not converged, maximum delta is 0.002165605133258 + Root 5 not converged, maximum delta is 0.003085373548583 + Root 6 not converged, maximum delta is 0.003085373548530 + Root 7 not converged, maximum delta is 0.009181565386748 + Root 8 not converged, maximum delta is 0.045410052474503 + Root 9 not converged, maximum delta is 0.045410052474446 + Root 10 not converged, maximum delta is 0.008088760874368 + Root 11 not converged, maximum delta is 0.004345447275011 + Root 12 not converged, maximum delta is 0.322684118827985 + Root 13 not converged, maximum delta is 0.322679091243135 + Root 14 not converged, maximum delta is 0.009077112487650 + Root 15 not converged, maximum delta is 0.006197577096968 + Excitation Energies [eV] at current iteration: + Root 1 : 7.316823363832874 Change is -0.000728513272395 + Root 2 : 11.003007286082900 Change is -0.004746739814977 + Root 3 : 12.377419362124770 Change is -0.000784279366450 + Root 4 : 14.232497717962640 Change is -0.001768345363748 + Root 5 : 15.701278650255390 Change is -0.000469469153613 + Root 6 : 15.701278650266610 Change is -0.000469469153761 + Root 7 : 15.906339484026390 Change is -0.038832952147490 + Root 8 : 18.442667259277060 Change is -0.000885658163152 + Root 9 : 18.442667259289130 Change is -0.000885658163692 + Root 10 : 18.954861612661850 Change is -0.055267799124805 + Root 11 : 23.213024835753720 Change is -0.016327919907858 + Root 12 : 24.052276012129760 Change is -0.005366315638492 + Root 13 : 24.052276013187050 Change is -0.005366398326240 + Root 14 : 24.505558952513030 Change is -0.024261276933284 + Root 15 : 24.858498246475700 Change is -0.009142826860498 + Iteration 3 Dimension 90 NMult 60 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 0.231293210879754 + Root 6 not converged, maximum delta is 0.231293210879263 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.110262054796963 + Root 9 not converged, maximum delta is 0.110262054796560 + Root 10 has converged. + Root 11 has converged. + Root 12 not converged, maximum delta is 0.385922993869471 + Root 13 not converged, maximum delta is 0.385919585949814 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 7.316822819169456 Change is -0.000000544663418 + Root 2 : 11.003004486142060 Change is -0.000002799940839 + Root 3 : 12.377419190150990 Change is -0.000000171973778 + Root 4 : 14.232497549289360 Change is -0.000000168673284 + Root 5 : 15.701278489679560 Change is -0.000000160575836 + Root 6 : 15.701278489687970 Change is -0.000000160578639 + Root 7 : 15.906290910139010 Change is -0.000048573887384 + Root 8 : 18.442666860563230 Change is -0.000000398713829 + Root 9 : 18.442666860575550 Change is -0.000000398713575 + Root 10 : 18.954779655583980 Change is -0.000081957077872 + Root 11 : 23.213022822209440 Change is -0.000002013544282 + Root 12 : 24.052273601417970 Change is -0.000002410711791 + Root 13 : 24.052273602668790 Change is -0.000002410518252 + Root 14 : 24.505555730828120 Change is -0.000003221684911 + Root 15 : 24.858492840319340 Change is -0.000005406156361 + Iteration 4 Dimension 94 NMult 90 NNew 4 + CISAX will form 4 AO SS matrices at one time. + NMat= 4 NSing= 4 JSym2X= 0. + DSYEVD-2 returned Info= 189 IAlg= 4 N= 94 NDim= 94 NE2= 258368 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 0.232927651714011 + Root 6 not converged, maximum delta is 0.232927651713626 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.050484027213366 + Root 9 not converged, maximum delta is 0.050484027213071 + Root 10 has converged. + Root 11 has converged. + Root 12 not converged, maximum delta is 0.015615872403447 + Root 13 not converged, maximum delta is 0.015613111830496 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 7.316822819169411 Change is -0.000000000000045 + Root 2 : 11.003004486141840 Change is -0.000000000000218 + Root 3 : 12.377419190150910 Change is -0.000000000000082 + Root 4 : 14.232497549289270 Change is -0.000000000000088 + Root 5 : 15.701278489614900 Change is -0.000000000064654 + Root 6 : 15.701278489626100 Change is -0.000000000061872 + Root 7 : 15.906290910138990 Change is -0.000000000000012 + Root 8 : 18.442666859767840 Change is -0.000000000795393 + Root 9 : 18.442666859780060 Change is -0.000000000795496 + Root 10 : 18.954779655584030 Change is 0.000000000000051 + Root 11 : 23.213022822209380 Change is -0.000000000000057 + Root 12 : 24.052273600286340 Change is -0.000000001131627 + Root 13 : 24.052273601208900 Change is -0.000000001459890 + Root 14 : 24.505555730828070 Change is -0.000000000000045 + Root 15 : 24.858491887157430 Change is -0.000000953161905 + Iteration 5 Dimension 95 NMult 94 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. + DSYEVD-2 returned Info= 191 IAlg= 4 N= 95 NDim= 95 NE2= 255648 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 0.001911919901276 + Root 9 not converged, maximum delta is 0.001911919901366 + Root 10 has converged. + Root 11 has converged. + New state 12 was old state 13 + Root 12 not converged, maximum delta is 0.354946709509874 + New state 13 was old state 12 + Root 13 not converged, maximum delta is 0.354946800706376 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 7.316822819168782 Change is -0.000000000000628 + Root 2 : 11.003004486141920 Change is 0.000000000000077 + Root 3 : 12.377419190150990 Change is 0.000000000000082 + Root 4 : 14.232497549289450 Change is 0.000000000000184 + Root 5 : 15.701278489614910 Change is 0.000000000000012 + Root 6 : 15.701278489626200 Change is 0.000000000000100 + Root 7 : 15.906290910139020 Change is 0.000000000000024 + Root 8 : 18.442666859767860 Change is 0.000000000000027 + Root 9 : 18.442666859780140 Change is 0.000000000000079 + Root 10 : 18.954779655584010 Change is -0.000000000000024 + Root 11 : 23.213022822209400 Change is 0.000000000000018 + Root 12 : 24.052273600272200 Change is -0.000000000936707 + Root 13 : 24.052273600289870 Change is 0.000000000003532 + Root 14 : 24.505555730828120 Change is 0.000000000000048 + Root 15 : 24.858491880431070 Change is -0.000000006726365 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.021 Y2= 0.021 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= 1.009 Y2= 0.009 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= 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= 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=-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= 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=-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= 1.002 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= 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= 1.010 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= 11 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= 2.000 S2= 2.000 + ExtSpn: IState= 12 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= 13 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.3451 1.8093 0.4877 + 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 1.2067 0.1881 0.0000 1.4916 0.6739 + 9 -0.1881 1.2067 0.0000 1.4916 0.6739 + 10 0.0000 0.0000 0.5889 0.3468 0.1611 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5408 0.2925 0.4823 + 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 -0.7238 -0.1128 0.0000 0.5366 0.5278 + 9 0.1128 -0.7238 0.0000 0.5366 0.5278 + 10 0.0000 0.0000 -0.4142 0.1716 0.1642 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.1012 -0.6497 0.0000 + 9 0.6497 0.1012 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.0449 -0.2704 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 -0.9709 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.7744 -0.7744 -0.6841 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 -0.6497 -0.1012 + 9 0.0000 0.0000 0.0000 0.0000 0.1012 -0.6497 + 10 0.0000 0.0000 -0.7436 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.3905 0.3905 -1.7236 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.2105 -0.2012 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 -86.4017 86.4017 0.0000 0.0000 + 9 86.4017 -86.4017 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.7275 0.7275 0.4850 + 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 -0.8734 -0.0212 0.0000 0.8946 0.5964 + 9 -0.0212 -0.8734 0.0000 0.8946 0.5964 + 10 0.0000 0.0000 -0.2439 0.2439 0.1626 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 7.3168 eV 169.45 nm f=0.0000 =2.000 + 1A -> 2A -0.69274 + 1A -> 4A 0.17044 + 1B -> 2B 0.69274 + 1B -> 4B -0.17044 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.892415605403 + 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 11.0030 eV 112.68 nm f=0.4877 =0.000 + 1A -> 2A 0.69873 + 1A -> 4A 0.12579 + 1B -> 2B 0.69873 + 1B -> 4B 0.12579 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 12.3774 eV 100.17 nm f=0.0000 =2.000 + 1A -> 3A -0.70586 + 1B -> 3B 0.70586 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 14.2325 eV 87.11 nm f=0.0000 =0.000 + 1A -> 3A 0.70679 + 1B -> 3B 0.70679 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 15.7013 eV 78.96 nm f=0.0000 =2.000 + 1A -> 5A 0.67644 + 1A -> 6A -0.20601 + 1B -> 5B 0.26456 + 1B -> 6B -0.65575 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 15.7013 eV 78.96 nm f=0.0000 =2.000 + 1A -> 5A 0.20601 + 1A -> 6A 0.67644 + 1B -> 5B -0.65575 + 1B -> 6B -0.26456 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 15.9063 eV 77.95 nm f=0.0000 =2.000 + 1A -> 2A 0.16565 + 1A -> 4A 0.68654 + 1B -> 2B -0.16565 + 1B -> 4B -0.68654 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 18.4427 eV 67.23 nm f=0.6739 =0.000 + 1A -> 5A 0.65687 + 1A -> 6A -0.26282 + 1B -> 5B -0.31944 + 1B -> 6B 0.63128 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 18.4427 eV 67.23 nm f=0.6739 =0.000 + 1A -> 5A 0.26282 + 1A -> 6A 0.65687 + 1B -> 5B 0.63128 + 1B -> 6B 0.31944 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 18.9548 eV 65.41 nm f=0.1611 =0.000 + 1A -> 2A 0.13098 + 1A -> 4A -0.69731 + 1B -> 2B 0.13098 + 1B -> 4B -0.69731 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 23.2130 eV 53.41 nm f=0.0000 =2.000 + 1A -> 7A 0.70606 + 1B -> 7B -0.70606 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 24.0523 eV 51.55 nm f=0.0000 =2.000 + 1A -> 8A -0.17958 + 1A -> 9A 0.68366 + 1B -> 8B -0.21753 + 1B -> 9B -0.67255 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 24.0523 eV 51.55 nm f=0.0000 =2.000 + 1A -> 8A 0.68366 + 1A -> 9A 0.17958 + 1B -> 8B -0.67255 + 1B -> 9B 0.21753 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 24.5056 eV 50.59 nm f=0.0000 =0.000 + 1A -> 7A -0.70506 + 1B -> 7B -0.70506 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 24.8585 eV 49.88 nm f=0.0000 =0.000 + 1A -> 8A 0.35739 + 1A -> 9A -0.61011 + 1B -> 9B -0.70652 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:21:27 2021, MaxMem= 33554432 cpu: 11.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 10 1.889726 + Leave Link 108 at Tue Jan 19 19:21:27 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 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 Tue Jan 19 19:21:27 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 0.5291772086 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:21:27 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= 1.71D-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 Tue Jan 19 19:21:27 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:21:27 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:21:27 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:21:27 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 R1 and R2 ints in memory in canonical form, NReq=8160774. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.15320738748471 + DIIS: error= 4.31D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.15320738748471 IErMin= 1 ErrMin= 4.31D-03 + ErrMax= 4.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-04 BMatP= 7.92D-04 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.31D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.958 Goal= None Shift= 0.000 + Gap= 1.958 Goal= None Shift= 0.000 + GapD= 1.958 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.16D-04 MaxDP=1.73D-03 OVMax= 1.10D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.15338525863908 Delta-E= -0.000177871154 Rises=F Damp=F + DIIS: error= 6.52D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.15338525863908 IErMin= 2 ErrMin= 6.52D-04 + ErrMax= 6.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 7.92D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.52D-03 + Coeff-Com: 0.770D-01 0.923D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.765D-01 0.923D+00 + Gap= 0.388 Goal= None Shift= 0.000 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=2.14D-05 MaxDP=3.50D-04 DE=-1.78D-04 OVMax= 2.04D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.15339084050521 Delta-E= -0.000005581866 Rises=F Damp=F + DIIS: error= 6.72D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.15339084050521 IErMin= 3 ErrMin= 6.72D-05 + ErrMax= 6.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 1.21D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.676D-02 0.638D-01 0.943D+00 + Coeff: -0.676D-02 0.638D-01 0.943D+00 + Gap= 0.387 Goal= None Shift= 0.000 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.93D-06 MaxDP=3.00D-05 DE=-5.58D-06 OVMax= 1.84D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.15339086770647 Delta-E= -0.000000027201 Rises=F Damp=F + DIIS: error= 1.52D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.15339086770647 IErMin= 1 ErrMin= 1.52D-06 + ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-11 BMatP= 9.64D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.387 Goal= None Shift= 0.000 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.93D-06 MaxDP=3.00D-05 DE=-2.72D-08 OVMax= 1.01D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.15339086771300 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 5.41D-08 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.15339086771300 IErMin= 2 ErrMin= 5.41D-08 + ErrMax= 5.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-13 BMatP= 9.64D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.334D-01 0.103D+01 + Coeff: -0.334D-01 0.103D+01 + Gap= 0.387 Goal= None Shift= 0.000 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=4.46D-09 MaxDP=1.09D-07 DE=-6.53D-12 OVMax= 1.61D-07 + + SCF Done: E(UB3LYP) = -1.15339086771 A.U. after 5 cycles + NFock= 5 Conv=0.45D-08 -V/T= 2.2094 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.536909221813D-01 PE=-3.164963945181D+00 EE= 5.287049466972D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:21:28 2021, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.33674602D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.33674602D+02 + + Leave Link 801 at Tue Jan 19 19:21:28 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 6.679026366465602 + Root 2 : 10.672776799387420 + Root 3 : 12.231618363680490 + Root 4 : 14.080178422396680 + Root 5 : 15.469748974343780 + Root 6 : 15.469748974348440 + Root 7 : 15.509298684322710 + Root 8 : 18.198273523457370 + Root 9 : 18.198273523463180 + Root 10 : 18.464543875272040 + Root 11 : 22.680057262058920 + Root 12 : 23.611853316479500 + Root 13 : 23.611860225395300 + Root 14 : 24.033088847597260 + Root 15 : 24.450051271400960 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 not converged, maximum delta is 0.001914085946154 + Root 3 has converged. + Root 4 not converged, maximum delta is 0.002090637089526 + Root 5 not converged, maximum delta is 0.103695530238765 + Root 6 not converged, maximum delta is 0.103695530238746 + Root 7 not converged, maximum delta is 0.008019646342758 + Root 8 not converged, maximum delta is 0.396821771852630 + Root 9 not converged, maximum delta is 0.396821771852592 + Root 10 not converged, maximum delta is 0.007754867862558 + Root 11 not converged, maximum delta is 0.004018250710843 + Root 12 not converged, maximum delta is 0.137748264408345 + Root 13 not converged, maximum delta is 0.137685726760698 + Root 14 not converged, maximum delta is 0.007995756229773 + Root 15 not converged, maximum delta is 0.004929416322834 + Excitation Energies [eV] at current iteration: + Root 1 : 6.678615160822590 Change is -0.000411205643013 + Root 2 : 10.669500935598370 Change is -0.003275863789045 + Root 3 : 12.231187166853950 Change is -0.000431196826546 + Root 4 : 14.079227330990690 Change is -0.000951091405990 + Root 5 : 15.469274559913350 Change is -0.000474414430432 + Root 6 : 15.469274559917580 Change is -0.000474414430855 + Root 7 : 15.482167635801930 Change is -0.027131048520771 + Root 8 : 18.197391852226670 Change is -0.000881671230702 + Root 9 : 18.197391852228890 Change is -0.000881671234298 + Root 10 : 18.424862111501070 Change is -0.039681763770975 + Root 11 : 22.669774772087930 Change is -0.010282489970988 + Root 12 : 23.607948216768580 Change is -0.003905099710921 + Root 13 : 23.607948333942800 Change is -0.003911891452495 + Root 14 : 24.017701629172080 Change is -0.015387218425173 + Root 15 : 24.444284229468110 Change is -0.005767041932842 + Iteration 3 Dimension 86 NMult 60 NNew 26 + CISAX will form 26 AO SS matrices at one time. + NMat= 26 NSing= 26 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.372555591749979 + Root 6 not converged, maximum delta is 0.372555591750604 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.112801923425271 + Root 9 not converged, maximum delta is 0.112801923424648 + Root 10 not converged, maximum delta is 0.001273310169971 + Root 11 has converged. + New state 12 was old state 13 + Root 12 not converged, maximum delta is 0.349387546994050 + New state 13 was old state 12 + Root 13 not converged, maximum delta is 0.349395591091547 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.678614865344435 Change is -0.000000295478154 + Root 2 : 10.669500165078300 Change is -0.000000770520071 + Root 3 : 12.231187008541080 Change is -0.000000158312868 + Root 4 : 14.079227208952170 Change is -0.000000122038526 + Root 5 : 15.469274310177010 Change is -0.000000249736336 + Root 6 : 15.469274310177310 Change is -0.000000249740269 + Root 7 : 15.482133008265590 Change is -0.000034627536347 + Root 8 : 18.197391045206050 Change is -0.000000807020620 + Root 9 : 18.197391045206530 Change is -0.000000807022354 + Root 10 : 18.424795177513030 Change is -0.000066933988035 + Root 11 : 22.669772616476950 Change is -0.000002155610976 + Root 12 : 23.607946394874100 Change is -0.000001939068704 + Root 13 : 23.607946422187390 Change is -0.000001794581183 + Root 14 : 24.017697539546490 Change is -0.000004089625590 + Root 15 : 24.444281127411870 Change is -0.000003102056247 + Iteration 4 Dimension 93 NMult 86 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 0.087970423798009 + Root 6 not converged, maximum delta is 0.087970423797976 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.119979777566547 + Root 9 not converged, maximum delta is 0.119979777566536 + Root 10 has converged. + Root 11 has converged. + Root 12 not converged, maximum delta is 0.064029717088569 + Root 13 not converged, maximum delta is 0.064031495608397 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.678614865344731 Change is 0.000000000000295 + Root 2 : 10.669500165027780 Change is -0.000000000050521 + Root 3 : 12.231187008540890 Change is -0.000000000000187 + Root 4 : 14.079227208951970 Change is -0.000000000000196 + Root 5 : 15.469274309484850 Change is -0.000000000692164 + Root 6 : 15.469274309485170 Change is -0.000000000692142 + Root 7 : 15.482133008265550 Change is -0.000000000000042 + Root 8 : 18.197391043838910 Change is -0.000000001367137 + Root 9 : 18.197391043846620 Change is -0.000000001359911 + Root 10 : 18.424795175546110 Change is -0.000000001966919 + Root 11 : 22.669772616477060 Change is 0.000000000000109 + Root 12 : 23.607946392980950 Change is -0.000000001893154 + Root 13 : 23.607946393329220 Change is -0.000000028858178 + Root 14 : 24.017697539546410 Change is -0.000000000000082 + Root 15 : 24.444280292079720 Change is -0.000000835332141 + Iteration 5 Dimension 94 NMult 93 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. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.328716220599633 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.328716220599648 + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.387875471239203 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.387875471238096 + Root 10 has converged. + Root 11 has converged. + Root 12 not converged, maximum delta is 0.162939500825082 + Root 13 not converged, maximum delta is 0.162939675757197 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.678614865344878 Change is 0.000000000000148 + Root 2 : 10.669500165027820 Change is 0.000000000000038 + Root 3 : 12.231187008541220 Change is 0.000000000000329 + Root 4 : 14.079227208952140 Change is 0.000000000000169 + Root 5 : 15.469274309483830 Change is -0.000000000001344 + Root 6 : 15.469274309487730 Change is 0.000000000002885 + Root 7 : 15.482133008265550 Change is 0.000000000000009 + Root 8 : 18.197391043843370 Change is -0.000000000003248 + Root 9 : 18.197391043847340 Change is 0.000000000008432 + Root 10 : 18.424795175546090 Change is -0.000000000000018 + Root 11 : 22.669772616476980 Change is -0.000000000000082 + Root 12 : 23.607946392974000 Change is -0.000000000006945 + Root 13 : 23.607946393029760 Change is -0.000000000299458 + Root 14 : 24.017697539546380 Change is -0.000000000000027 + Root 15 : 24.444280288594770 Change is -0.000000003484956 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 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= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.012 Y2= 0.012 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= 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= 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= 1.002 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 + ExtSpn: IState= 6 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= 7 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= 8 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= 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= 1.011 Y2= 0.011 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= 11 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= 12 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= 13 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.3925 1.9390 0.5068 + 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 1.1935 0.3233 0.0000 1.5290 0.6817 + 9 -0.3233 1.1935 0.0000 1.5290 0.6817 + 10 0.0000 0.0000 0.5589 0.3124 0.1410 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5429 0.2947 0.5010 + 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 -0.7027 -0.1903 0.0000 0.5301 0.5284 + 9 0.1903 -0.7027 0.0000 0.5301 0.5284 + 10 0.0000 0.0000 -0.3828 0.1466 0.1443 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.1798 -0.6640 0.0000 + 9 0.6640 0.1798 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.0495 -0.2976 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 -1.0258 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.7871 -0.7871 -0.6916 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 -0.6640 -0.1798 + 9 0.0000 0.0000 0.0000 0.0000 0.1798 -0.6640 + 10 0.0000 0.0000 -0.7234 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.3847 0.3847 -1.7580 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.2241 -0.2035 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 -151.7886 151.7886 0.0000 0.0000 + 9 151.7886 -151.7886 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.7559 0.7559 0.5039 + 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 -0.8387 -0.0615 0.0000 0.9003 0.6002 + 9 -0.0615 -0.8387 0.0000 0.9003 0.6002 + 10 0.0000 0.0000 -0.2140 0.2140 0.1426 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 6.6786 eV 185.64 nm f=0.0000 =2.000 + 1A -> 2A -0.69510 + 1A -> 4A 0.16900 + 1B -> 2B 0.69510 + 1B -> 4B -0.16900 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.907956276823 + 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 10.6695 eV 116.20 nm f=0.5068 =0.000 + 1A -> 2A 0.69806 + 1A -> 4A 0.13349 + 1B -> 2B 0.69806 + 1B -> 4B 0.13349 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 12.2312 eV 101.37 nm f=0.0000 =2.000 + 1A -> 3A -0.70591 + 1B -> 3B 0.70591 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 14.0792 eV 88.06 nm f=0.0000 =0.000 + 1A -> 3A 0.70680 + 1B -> 3B 0.70680 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 15.4693 eV 80.15 nm f=0.0000 =2.000 + 1A -> 5A 0.37259 + 1A -> 6A 0.60104 + 1B -> 5B -0.29260 + 1B -> 6B -0.64378 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 15.4693 eV 80.15 nm f=0.0000 =2.000 + 1A -> 5A 0.60104 + 1A -> 6A -0.37259 + 1B -> 5B -0.64378 + 1B -> 6B 0.29260 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 15.4821 eV 80.08 nm f=0.0000 =2.000 + 1A -> 2A 0.16293 + 1A -> 4A 0.68734 + 1B -> 2B -0.16293 + 1B -> 4B -0.68734 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 18.1974 eV 68.13 nm f=0.6817 =0.000 + 1A -> 5A 0.57604 + 1A -> 6A 0.41079 + 1B -> 5B 0.51873 + 1B -> 6B 0.48114 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 18.1974 eV 68.13 nm f=0.6817 =0.000 + 1A -> 5A 0.41079 + 1A -> 6A -0.57604 + 1B -> 5B 0.48114 + 1B -> 6B -0.51873 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 18.4248 eV 67.29 nm f=0.1410 =0.000 + 1A -> 2A 0.13973 + 1A -> 4A -0.69606 + 1B -> 2B 0.13973 + 1B -> 4B -0.69606 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 22.6698 eV 54.69 nm f=0.0000 =2.000 + 1A -> 7A 0.70603 + 1B -> 7B -0.70603 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 23.6079 eV 52.52 nm f=0.0000 =2.000 + 1A -> 8A -0.40744 + 1A -> 9A 0.57761 + 1B -> 8B -0.70680 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 23.6079 eV 52.52 nm f=0.0000 =2.000 + 1A -> 8A 0.57761 + 1A -> 9A 0.40744 + 1B -> 9B -0.70680 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 24.0177 eV 51.62 nm f=0.0000 =0.000 + 1A -> 7A -0.70526 + 1B -> 7B -0.70526 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 24.4443 eV 50.72 nm f=0.0000 =0.000 + 1A -> 8A -0.66700 + 1A -> 9A -0.23469 + 1B -> 8B 0.18404 + 1B -> 9B -0.68271 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:21:41 2021, MaxMem= 33554432 cpu: 12.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 11 1.984212 + Leave Link 108 at Tue Jan 19 19:21:41 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 1.050000( 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 Tue Jan 19 19:21:41 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 0.5039782939 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:21:41 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= 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 Tue Jan 19 19:21:42 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:21:42 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:21:42 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:21:42 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 R1 and R2 ints in memory in canonical form, NReq=8160774. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.14477522173389 + DIIS: error= 4.00D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.14477522173389 IErMin= 1 ErrMin= 4.00D-03 + ErrMax= 4.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-04 BMatP= 6.61D-04 + IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.869 Goal= None Shift= 0.000 + Gap= 1.869 Goal= None Shift= 0.000 + GapD= 1.869 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.12D-04 MaxDP=1.75D-03 OVMax= 1.04D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.14492945177559 Delta-E= -0.000154230042 Rises=F Damp=F + DIIS: error= 5.70D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.14492945177559 IErMin= 2 ErrMin= 5.70D-04 + ErrMax= 5.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-06 BMatP= 6.61D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.70D-03 + Coeff-Com: 0.746D-01 0.925D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.742D-01 0.926D+00 + Gap= 0.370 Goal= None Shift= 0.000 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=2.01D-05 MaxDP=3.41D-04 DE=-1.54D-04 OVMax= 1.86D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.14493399192769 Delta-E= -0.000004540152 Rises=F Damp=F + DIIS: error= 5.90D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.14493399192769 IErMin= 3 ErrMin= 5.90D-05 + ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 9.50D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.646D-02 0.625D-01 0.944D+00 + Coeff: -0.646D-02 0.625D-01 0.944D+00 + Gap= 0.370 Goal= None Shift= 0.000 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=2.86D-05 DE=-4.54D-06 OVMax= 1.64D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.14493374988144 Delta-E= 0.000000242046 Rises=F Damp=F + DIIS: error= 1.00D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.14493374988144 IErMin= 1 ErrMin= 1.00D-06 + ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-11 BMatP= 5.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.370 Goal= None Shift= 0.000 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=2.86D-05 DE= 2.42D-07 OVMax= 1.17D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.14493374988810 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 6.27D-08 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.14493374988810 IErMin= 2 ErrMin= 6.27D-08 + ErrMax= 6.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 5.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.313D-01 0.103D+01 + Coeff: -0.313D-01 0.103D+01 + Gap= 0.370 Goal= None Shift= 0.000 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=5.77D-09 MaxDP=1.18D-07 DE=-6.65D-12 OVMax= 2.11D-07 + + SCF Done: E(UB3LYP) = -1.14493374989 A.U. after 5 cycles + NFock= 5 Conv=0.58D-08 -V/T= 2.2332 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.284404570693D-01 PE=-3.092690299152D+00 EE= 5.153377982999D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:21:43 2021, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.28242083D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.28242083D+02 + + Leave Link 801 at Tue Jan 19 19:21:43 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 5 was old state 7 + New state 6 was old state 5 + New state 7 was old state 6 + 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 : 6.056683229475581 + Root 2 : 10.348307225658870 + Root 3 : 12.098360944848430 + Root 4 : 13.938129558962590 + Root 5 : 15.115524972064110 + Root 6 : 15.257411463912280 + Root 7 : 15.257411463923520 + Root 8 : 17.954028413580990 + Root 9 : 17.968785709061780 + Root 10 : 17.968785709075840 + Root 11 : 22.152959944429420 + Root 12 : 23.181290337708720 + Root 13 : 23.181291003386990 + Root 14 : 23.564379579422770 + Root 15 : 24.047611888682360 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 not converged, maximum delta is 0.001790733148811 + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001711469529878 + Root 5 not converged, maximum delta is 0.006933068666702 + Root 6 not converged, maximum delta is 0.259421926968593 + Root 7 not converged, maximum delta is 0.259421926968512 + Root 8 not converged, maximum delta is 0.006795385154431 + Root 9 not converged, maximum delta is 0.001868826271017 + Root 10 not converged, maximum delta is 0.001868826271001 + Root 11 not converged, maximum delta is 0.003283508328625 + Root 12 not converged, maximum delta is 0.253133952644369 + Root 13 not converged, maximum delta is 0.253225750698713 + Root 14 not converged, maximum delta is 0.007251608429215 + Root 15 not converged, maximum delta is 0.004424156250605 + Excitation Energies [eV] at current iteration: + Root 1 : 6.056331180307057 Change is -0.000352049168524 + Root 2 : 10.346076717929040 Change is -0.002230507729832 + Root 3 : 12.097927115586510 Change is -0.000433829261914 + Root 4 : 13.937331531162250 Change is -0.000798027800338 + Root 5 : 15.097197696660720 Change is -0.018327275403385 + Root 6 : 15.257045571814050 Change is -0.000365892098232 + Root 7 : 15.257045571822360 Change is -0.000365892101156 + Root 8 : 17.928145336012850 Change is -0.025883077568146 + Root 9 : 17.967933727473350 Change is -0.000851981588434 + Root 10 : 17.967933727487280 Change is -0.000851981588567 + Root 11 : 22.146056266412440 Change is -0.006903678016983 + Root 12 : 23.178414111807740 Change is -0.002876225900976 + Root 13 : 23.178414173520150 Change is -0.002876829866845 + Root 14 : 23.554119965873440 Change is -0.010259613549332 + Root 15 : 24.043955167325710 Change is -0.003656721356660 + Iteration 3 Dimension 86 NMult 60 NNew 26 + CISAX will form 26 AO SS matrices at one time. + NMat= 26 NSing= 26 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.203726672968218 + Root 7 not converged, maximum delta is 0.203726672968376 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.038496872890453 + Root 10 not converged, maximum delta is 0.038496872890514 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.058968458512726 + Root 13 not converged, maximum delta is 0.058956679247233 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.056330954990846 Change is -0.000000225316210 + Root 2 : 10.346076327255610 Change is -0.000000390673437 + Root 3 : 12.097926952856440 Change is -0.000000162730072 + Root 4 : 13.937331233197020 Change is -0.000000297965231 + Root 5 : 15.097178995112030 Change is -0.000018701548696 + Root 6 : 15.257045091937600 Change is -0.000000479876447 + Root 7 : 15.257045091940740 Change is -0.000000479881619 + Root 8 : 17.928109312253320 Change is -0.000036023759526 + Root 9 : 17.967932823451830 Change is -0.000000904021517 + Root 10 : 17.967932823465660 Change is -0.000000904021614 + Root 11 : 22.146055904343360 Change is -0.000000362069078 + Root 12 : 23.178412497927400 Change is -0.000001613880335 + Root 13 : 23.178412511514250 Change is -0.000001662005894 + Root 14 : 23.554118436564580 Change is -0.000001529308856 + Root 15 : 24.043952225371130 Change is -0.000002941954572 + Iteration 4 Dimension 90 NMult 86 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 0.271526156634109 + Root 7 not converged, maximum delta is 0.271526156635003 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.043296691934823 + Root 10 not converged, maximum delta is 0.043296691934103 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.078590176783173 + Root 13 not converged, maximum delta is 0.078585566755993 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.056330954990860 Change is 0.000000000000014 + Root 2 : 10.346076327255670 Change is 0.000000000000063 + Root 3 : 12.097926952856320 Change is -0.000000000000122 + Root 4 : 13.937331233197100 Change is 0.000000000000079 + Root 5 : 15.097178995112020 Change is -0.000000000000006 + Root 6 : 15.257045091743740 Change is -0.000000000193859 + Root 7 : 15.257045091753580 Change is -0.000000000187161 + Root 8 : 17.928109312253340 Change is 0.000000000000018 + Root 9 : 17.967932823020260 Change is -0.000000000431578 + Root 10 : 17.967932823034430 Change is -0.000000000431231 + Root 11 : 22.146055904343290 Change is -0.000000000000076 + Root 12 : 23.178412496369620 Change is -0.000000001557785 + Root 13 : 23.178412497251970 Change is -0.000000014262283 + Root 14 : 23.554118436564630 Change is 0.000000000000042 + Root 15 : 24.043951987819170 Change is -0.000000237551969 + Iteration 5 Dimension 91 NMult 90 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 0.009640704605571 + Root 7 not converged, maximum delta is 0.009640704604811 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.005034410876619 + Root 10 not converged, maximum delta is 0.005034410875841 + Root 11 has converged. + New state 12 was old state 13 + Root 12 not converged, maximum delta is 0.368624683051882 + New state 13 was old state 12 + Root 13 not converged, maximum delta is 0.368623932211826 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.056330954990996 Change is 0.000000000000136 + Root 2 : 10.346076327255670 Change is 0.000000000000000 + Root 3 : 12.097926952856640 Change is 0.000000000000320 + Root 4 : 13.937331233197050 Change is -0.000000000000048 + Root 5 : 15.097178995111990 Change is -0.000000000000027 + Root 6 : 15.257045091743720 Change is -0.000000000000018 + Root 7 : 15.257045091753440 Change is -0.000000000000142 + Root 8 : 17.928109312253380 Change is 0.000000000000045 + Root 9 : 17.967932823020310 Change is 0.000000000000054 + Root 10 : 17.967932823034150 Change is -0.000000000000287 + Root 11 : 22.146055904343290 Change is 0.000000000000000 + Root 12 : 23.178412496252580 Change is -0.000000000999391 + Root 13 : 23.178412496415740 Change is 0.000000000046120 + Root 14 : 23.554118436564650 Change is 0.000000000000024 + Root 15 : 24.043951987650640 Change is -0.000000000168524 + Iteration 6 Dimension 92 NMult 91 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 0.329742665195880 + Root 7 not converged, maximum delta is 0.329742665195784 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.383928663348176 + Root 10 not converged, maximum delta is 0.383928663348092 + Root 11 has converged. + New state 12 was old state 13 + Root 12 not converged, maximum delta is 0.007796267329907 + New state 13 was old state 12 + Root 13 not converged, maximum delta is 0.007796268581444 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.056330954990249 Change is -0.000000000000747 + Root 2 : 10.346076327255600 Change is -0.000000000000071 + Root 3 : 12.097926952856440 Change is -0.000000000000204 + Root 4 : 13.937331233197110 Change is 0.000000000000060 + Root 5 : 15.097178995112670 Change is 0.000000000000680 + Root 6 : 15.257045091743650 Change is -0.000000000000076 + Root 7 : 15.257045091753540 Change is 0.000000000000103 + Root 8 : 17.928109312253370 Change is -0.000000000000015 + Root 9 : 17.967932823024420 Change is 0.000000000004115 + Root 10 : 17.967932823030050 Change is -0.000000000004097 + Root 11 : 22.146055904343340 Change is 0.000000000000054 + Root 12 : 23.178412496089510 Change is -0.000000000326227 + Root 13 : 23.178412496252580 Change is -0.000000000000003 + Root 14 : 23.554118436564620 Change is -0.000000000000030 + Root 15 : 24.043951986707920 Change is -0.000000000942722 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.034 Y2= 0.034 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= 2 X2= 1.014 Y2= 0.014 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= 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= 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= 1.002 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= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.012 Y2= 0.012 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= 1.002 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=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 11 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= 12 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= 13 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.4383 2.0688 0.5244 + 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 0.5258 0.2765 0.1214 + 9 -0.8866 0.8824 0.0000 1.5646 0.6888 + 10 0.8824 0.8866 0.0000 1.5646 0.6888 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5437 0.2956 0.5183 + 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 -0.3512 0.1233 0.1248 + 9 0.5128 -0.5104 0.0000 0.5235 0.5285 + 10 -0.5104 -0.5128 0.0000 0.5235 0.5285 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.5064 0.5088 0.0000 + 10 0.5088 -0.5064 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.0542 -0.3257 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 -1.0788 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.7994 -0.7994 -0.6983 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 -0.6968 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.5088 -0.5064 + 10 0.0000 0.0000 0.0000 0.0000 -0.5064 -0.5088 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.3772 0.3772 -1.7926 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.2372 -0.2058 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 + 9 317.4706 -317.4706 0.0000 0.0000 + 10 -317.4706 317.4706 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.7820 0.7820 0.5213 + 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 -0.1847 0.1847 0.1231 + 9 -0.4547 -0.4503 0.0000 0.9050 0.6033 + 10 -0.4503 -0.4547 0.0000 0.9050 0.6033 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 6.0563 eV 204.72 nm f=0.0000 =2.000 + 1A -> 2A -0.69824 + 1A -> 4A 0.16669 + 1B -> 2B 0.69824 + 1B -> 4B -0.16669 + 1A <- 2A -0.10979 + 1B <- 2B 0.10979 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.922367672909 + 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 10.3461 eV 119.84 nm f=0.5244 =0.000 + 1A -> 2A 0.69770 + 1A -> 4A 0.13992 + 1B -> 2B 0.69770 + 1B -> 4B 0.13992 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 12.0979 eV 102.48 nm f=0.0000 =2.000 + 1A -> 3A -0.70595 + 1B -> 3B 0.70595 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 13.9373 eV 88.96 nm f=0.0000 =0.000 + 1A -> 3A 0.70681 + 1B -> 3B 0.70681 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 15.0972 eV 82.12 nm f=0.0000 =2.000 + 1A -> 2A 0.15912 + 1A -> 4A 0.68837 + 1B -> 2B -0.15912 + 1B -> 4B -0.68837 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 15.2570 eV 81.26 nm f=0.0000 =2.000 + 1A -> 5A 0.44650 + 1A -> 6A 0.54843 + 1B -> 5B 0.20171 + 1B -> 6B -0.67783 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 15.2570 eV 81.26 nm f=0.0000 =2.000 + 1A -> 5A 0.54843 + 1A -> 6A -0.44650 + 1B -> 5B -0.67783 + 1B -> 6B -0.20171 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 17.9281 eV 69.16 nm f=0.1214 =0.000 + 1A -> 2A 0.14731 + 1A -> 4A -0.69495 + 1B -> 2B 0.14731 + 1B -> 4B -0.69495 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 17.9679 eV 69.00 nm f=0.6888 =0.000 + 1A -> 5A 0.13067 + 1A -> 6A -0.69536 + 1B -> 5B 0.64818 + 1B -> 6B -0.28365 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 17.9679 eV 69.00 nm f=0.6888 =0.000 + 1A -> 5A 0.69536 + 1A -> 6A 0.13067 + 1B -> 5B 0.28365 + 1B -> 6B 0.64818 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 22.1461 eV 55.98 nm f=0.0000 =2.000 + 1A -> 7A 0.70599 + 1B -> 7B -0.70599 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 23.1784 eV 53.49 nm f=0.0000 =2.000 + 1A -> 8A -0.26495 + 1A -> 9A 0.65533 + 1B -> 8B 0.20768 + 1B -> 9B -0.67567 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 23.1784 eV 53.49 nm f=0.0000 =2.000 + 1A -> 8A 0.65533 + 1A -> 9A 0.26495 + 1B -> 8B -0.67567 + 1B -> 9B -0.20768 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 23.5541 eV 52.64 nm f=0.0000 =0.000 + 1A -> 7A -0.70541 + 1B -> 7B -0.70541 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 24.0440 eV 51.57 nm f=0.0000 =0.000 + 1A -> 8A -0.65331 + 1A -> 9A -0.27048 + 1B -> 8B -0.67413 + 1B -> 9B -0.21336 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:21:55 2021, MaxMem= 33554432 cpu: 11.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 12 2.078699 + Leave Link 108 at Tue Jan 19 19:21:55 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 1.100000( 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 Tue Jan 19 19:21:55 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 0.4810701896 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:21:56 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= 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 Tue Jan 19 19:21:56 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:21:56 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:21:56 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:21:56 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 R1 and R2 ints in memory in canonical form, NReq=8160774. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.13600363357953 + DIIS: error= 3.72D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.13600363357953 IErMin= 1 ErrMin= 3.72D-03 + ErrMax= 3.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-04 BMatP= 5.53D-04 + IDIUse=3 WtCom= 9.63D-01 WtEn= 3.72D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.789 Goal= None Shift= 0.000 + Gap= 1.789 Goal= None Shift= 0.000 + GapD= 1.789 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.07D-04 MaxDP=1.76D-03 OVMax= 9.72D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.13613763135424 Delta-E= -0.000133997775 Rises=F Damp=F + DIIS: error= 4.99D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.13613763135424 IErMin= 2 ErrMin= 4.99D-04 + ErrMax= 4.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-06 BMatP= 5.53D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03 + Coeff-Com: 0.721D-01 0.928D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.718D-01 0.928D+00 + Gap= 0.353 Goal= None Shift= 0.000 + Gap= 0.353 Goal= None Shift= 0.000 + RMSDP=1.89D-05 MaxDP=3.30D-04 DE=-1.34D-04 OVMax= 1.69D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.13614132402310 Delta-E= -0.000003692669 Rises=F Damp=F + DIIS: error= 5.18D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.13614132402310 IErMin= 3 ErrMin= 5.18D-05 + ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-08 BMatP= 7.49D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.618D-02 0.611D-01 0.945D+00 + Coeff: -0.618D-02 0.611D-01 0.945D+00 + Gap= 0.353 Goal= None Shift= 0.000 + DSYEVD-2 returned Info= 2626 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV. + Gap= 0.353 Goal= None Shift= 0.000 + RMSDP=1.60D-06 MaxDP=2.71D-05 DE=-3.69D-06 OVMax= 1.46D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.13614137410146 Delta-E= -0.000000050078 Rises=F Damp=F + DIIS: error= 1.66D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.13614137410146 IErMin= 1 ErrMin= 1.66D-06 + ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-11 BMatP= 9.65D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.353 Goal= None Shift= 0.000 + Gap= 0.353 Goal= None Shift= 0.000 + RMSDP=1.60D-06 MaxDP=2.71D-05 DE=-5.01D-08 OVMax= 1.05D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.13614137410782 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 5.47D-08 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.13614137410782 IErMin= 2 ErrMin= 5.47D-08 + ErrMax= 5.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 9.65D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.316D-01 0.103D+01 + Coeff: -0.316D-01 0.103D+01 + Gap= 0.353 Goal= None Shift= 0.000 + Gap= 0.353 Goal= None Shift= 0.000 + RMSDP=5.19D-09 MaxDP=1.31D-07 DE=-6.36D-12 OVMax= 1.67D-07 + + SCF Done: E(UB3LYP) = -1.13614137411 A.U. after 5 cycles + NFock= 5 Conv=0.52D-08 -V/T= 2.2540 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.059811153495D-01 PE=-3.025782413307D+00 EE= 5.025897342224D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:21:57 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.24647959D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.24647959D+02 + + Leave Link 801 at Tue Jan 19 19:21:57 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 5.450916957570275 + Root 2 : 10.033418207166200 + Root 3 : 11.977029448828660 + Root 4 : 13.806740182892250 + Root 5 : 14.759112976048290 + Root 6 : 15.063782134168360 + Root 7 : 15.063782134178700 + Root 8 : 17.480234415255990 + Root 9 : 17.754355601203720 + Root 10 : 17.754355601215850 + Root 11 : 21.646639948332100 + Root 12 : 22.766528564265680 + Root 13 : 22.766529426928170 + Root 14 : 23.121130020562890 + Root 15 : 23.660885605389020 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 not converged, maximum delta is 0.001363196584664 + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001399707445740 + Root 5 not converged, maximum delta is 0.005509346652207 + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.005697316238703 + Root 9 not converged, maximum delta is 0.001893533681822 + Root 10 not converged, maximum delta is 0.001893533681913 + Root 11 not converged, maximum delta is 0.002501744846928 + Root 12 not converged, maximum delta is 0.499872476288490 + Root 13 not converged, maximum delta is 0.499882538381607 + Root 14 not converged, maximum delta is 0.005984771112498 + Root 15 not converged, maximum delta is 0.003934228892124 + Excitation Energies [eV] at current iteration: + Root 1 : 5.450620596432181 Change is -0.000296361138094 + Root 2 : 10.032128539657630 Change is -0.001289667508576 + Root 3 : 11.976590671295300 Change is -0.000438777533359 + Root 4 : 13.805939714060880 Change is -0.000800468831368 + Root 5 : 14.747201055470400 Change is -0.011911920577887 + Root 6 : 15.063484644827310 Change is -0.000297489341049 + Root 7 : 15.063484644837460 Change is -0.000297489341233 + Root 8 : 17.464011188561310 Change is -0.016223226694684 + Root 9 : 17.753672909684010 Change is -0.000682691519704 + Root 10 : 17.753672909695950 Change is -0.000682691519903 + Root 11 : 21.640805382720530 Change is -0.005834565611571 + Root 12 : 22.764570544721520 Change is -0.001958019544157 + Root 13 : 22.764570598372810 Change is -0.001958828555364 + Root 14 : 23.112750161177300 Change is -0.008379859385586 + Root 15 : 23.658515754740440 Change is -0.002369850648582 + Iteration 3 Dimension 82 NMult 60 NNew 22 + CISAX will form 22 AO SS matrices at one time. + NMat= 22 NSing= 22 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.023008429277306 + Root 7 not converged, maximum delta is 0.023008429277358 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.131099331459338 + Root 10 not converged, maximum delta is 0.131099331459218 + Root 11 has converged. + New state 12 was old state 13 + Root 12 not converged, maximum delta is 0.119926715590159 + New state 13 was old state 12 + Root 13 not converged, maximum delta is 0.119925895365035 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.450620494008717 Change is -0.000000102423464 + Root 2 : 10.032128392792040 Change is -0.000000146865587 + Root 3 : 11.976590414409510 Change is -0.000000256885791 + Root 4 : 13.805939458791130 Change is -0.000000255269753 + Root 5 : 14.747191536460050 Change is -0.000009519010348 + Root 6 : 15.063484335770800 Change is -0.000000309056511 + Root 7 : 15.063484335780550 Change is -0.000000309056916 + Root 8 : 17.463991589700230 Change is -0.000019598861074 + Root 9 : 17.753671567538500 Change is -0.000001342145510 + Root 10 : 17.753671567549050 Change is -0.000001342146899 + Root 11 : 21.640804208929790 Change is -0.000001173790746 + Root 12 : 22.764568974754570 Change is -0.000001623618242 + Root 13 : 22.764568982181890 Change is -0.000001562539632 + Root 14 : 23.112748333147110 Change is -0.000001828030198 + Root 15 : 23.658514569495260 Change is -0.000001185245171 + Iteration 4 Dimension 92 NMult 82 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 has converged. + Root 6 not converged, maximum delta is 0.020155381083146 + Root 7 not converged, maximum delta is 0.020155381082730 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.374308423421897 + Root 10 not converged, maximum delta is 0.374308423420800 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.023700005159466 + Root 13 not converged, maximum delta is 0.023697840123411 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.450620494007148 Change is -0.000000000001569 + Root 2 : 10.032128392792090 Change is 0.000000000000050 + Root 3 : 11.976590414409250 Change is -0.000000000000260 + Root 4 : 13.805939458791150 Change is 0.000000000000024 + Root 5 : 14.747191536460030 Change is -0.000000000000021 + Root 6 : 15.063484189332590 Change is -0.000000146438202 + Root 7 : 15.063484189342930 Change is -0.000000146437622 + Root 8 : 17.463991589700200 Change is -0.000000000000030 + Root 9 : 17.753671566316130 Change is -0.000000001222373 + Root 10 : 17.753671566323220 Change is -0.000000001225827 + Root 11 : 21.640804208929790 Change is 0.000000000000000 + Root 12 : 22.764568970382070 Change is -0.000000004372495 + Root 13 : 22.764568972267040 Change is -0.000000009914845 + Root 14 : 23.112748333147090 Change is -0.000000000000015 + Root 15 : 23.658514310365150 Change is -0.000000259130116 + Iteration 5 Dimension 93 NMult 92 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 0.007031008043616 + Root 7 not converged, maximum delta is 0.007031008044021 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.003998798964186 + Root 10 not converged, maximum delta is 0.003998798963169 + Root 11 has converged. + New state 12 was old state 13 + Root 12 not converged, maximum delta is 0.035330785871637 + New state 13 was old state 12 + Root 13 not converged, maximum delta is 0.035330859503405 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.450620494008867 Change is 0.000000000001719 + Root 2 : 10.032128392792070 Change is -0.000000000000017 + Root 3 : 11.976590414409130 Change is -0.000000000000118 + Root 4 : 13.805939458791080 Change is -0.000000000000073 + Root 5 : 14.747191536460030 Change is 0.000000000000000 + Root 6 : 15.063484189333160 Change is 0.000000000000568 + Root 7 : 15.063484189342890 Change is -0.000000000000039 + Root 8 : 17.463991589700220 Change is 0.000000000000021 + Root 9 : 17.753671566316080 Change is -0.000000000000051 + Root 10 : 17.753671566323430 Change is 0.000000000000208 + Root 11 : 21.640804208929910 Change is 0.000000000000127 + Root 12 : 22.764568970379970 Change is -0.000000001887069 + Root 13 : 22.764568970382060 Change is -0.000000000000009 + Root 14 : 23.112748333147100 Change is 0.000000000000006 + Root 15 : 23.658514309234600 Change is -0.000000001130545 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.043 Y2= 0.043 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= 2 X2= 1.017 Y2= 0.017 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= 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=-1.11D-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=-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= 1.002 Y2= 0.002 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= 1.002 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= 8 X2= 1.013 Y2= 0.013 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= 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= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 11 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= 12 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= 13 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.4824 2.1976 0.5401 + 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 0.4900 0.2401 0.1027 + 9 -1.0714 0.6713 0.0000 1.5985 0.6953 + 10 0.6713 1.0714 0.0000 1.5985 0.6953 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5433 0.2952 0.5338 + 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 -0.3196 0.1022 0.1061 + 9 0.6092 -0.3817 0.0000 0.5169 0.5282 + 10 -0.3817 -0.6092 0.0000 0.5169 0.5282 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.3968 0.6332 0.0000 + 10 0.6332 -0.3968 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.0591 -0.3547 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 -1.1294 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.8112 -0.8112 -0.7043 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 -0.6644 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.6332 -0.3968 + 10 0.0000 0.0000 0.0000 0.0000 -0.3968 -0.6332 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.3685 0.3685 -1.8274 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.2499 -0.2081 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 + 9 300.6074 -300.6074 0.0000 0.0000 + 10 -300.6074 300.6074 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8054 0.8054 0.5369 + 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 -0.1566 0.1566 0.1044 + 9 -0.6527 -0.2563 0.0000 0.9090 0.6060 + 10 -0.2563 -0.6527 0.0000 0.9090 0.6060 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 5.4506 eV 227.47 nm f=0.0000 =2.000 + 1A -> 2A -0.70224 + 1A -> 4A 0.16388 + 1B -> 2B 0.70224 + 1B -> 4B -0.16388 + 1A <- 2A -0.12706 + 1B <- 2B 0.12706 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.935834747956 + 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 10.0321 eV 123.59 nm f=0.5401 =0.000 + 1A -> 2A 0.69771 + 1A -> 4A 0.14501 + 1B -> 2B 0.69771 + 1B -> 4B 0.14501 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.9766 eV 103.52 nm f=0.0000 =2.000 + 1A -> 3A -0.70600 + 1B -> 3B 0.70600 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 13.8059 eV 89.80 nm f=0.0000 =0.000 + 1A -> 3A 0.70680 + 1B -> 3B 0.70680 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 14.7472 eV 84.07 nm f=0.0000 =2.000 + 1A -> 2A 0.15454 + 1A -> 4A 0.68955 + 1B -> 2B -0.15454 + 1B -> 4B -0.68955 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 15.0635 eV 82.31 nm f=0.0000 =2.000 + 1A -> 5A -0.50695 + 1A -> 6A 0.49315 + 1B -> 5B 0.49223 + 1B -> 6B -0.50784 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 15.0635 eV 82.31 nm f=0.0000 =2.000 + 1A -> 5A 0.49315 + 1A -> 6A 0.50695 + 1B -> 5B -0.50784 + 1B -> 6B -0.49223 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 17.4640 eV 70.99 nm f=0.1027 =0.000 + 1A -> 2A 0.15360 + 1A -> 4A -0.69405 + 1B -> 2B 0.15360 + 1B -> 4B -0.69405 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 17.7537 eV 69.84 nm f=0.6953 =0.000 + 1A -> 5A 0.67696 + 1A -> 6A -0.20576 + 1B -> 5B 0.67062 + 1B -> 6B -0.22556 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 17.7537 eV 69.84 nm f=0.6953 =0.000 + 1A -> 5A 0.20576 + 1A -> 6A 0.67696 + 1B -> 5B 0.22556 + 1B -> 6B 0.67062 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 21.6408 eV 57.29 nm f=0.0000 =2.000 + 1A -> 7A 0.70597 + 1B -> 7B -0.70597 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 22.7646 eV 54.46 nm f=0.0000 =2.000 + 1A -> 8A 0.47303 + 1A -> 9A 0.52528 + 1B -> 8B -0.22894 + 1B -> 9B -0.66877 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 22.7646 eV 54.46 nm f=0.0000 =2.000 + 1A -> 8A 0.52528 + 1A -> 9A -0.47303 + 1B -> 8B -0.66877 + 1B -> 9B 0.22894 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 23.1127 eV 53.64 nm f=0.0000 =0.000 + 1A -> 7A -0.70553 + 1B -> 7B -0.70553 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 23.6585 eV 52.41 nm f=0.0000 =0.000 + 1A -> 8A -0.67532 + 1A -> 9A 0.20956 + 1B -> 8B -0.70339 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:22:10 2021, MaxMem= 33554432 cpu: 11.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 13 2.173185 + Leave Link 108 at Tue Jan 19 19:22:10 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 1.150000( 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 Tue Jan 19 19:22:10 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 0.4601540944 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:22:10 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= 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 Tue Jan 19 19:22:10 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:22:10 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:22:10 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:22:10 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 R1 and R2 ints in memory in canonical form, NReq=8160774. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.12705309332394 + DIIS: error= 3.48D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.12705309332394 IErMin= 1 ErrMin= 3.48D-03 + ErrMax= 3.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-04 BMatP= 4.64D-04 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.48D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.719 Goal= None Shift= 0.000 + Gap= 1.719 Goal= None Shift= 0.000 + GapD= 1.719 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.03D-04 MaxDP=1.77D-03 OVMax= 9.13D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.12716967995255 Delta-E= -0.000116586629 Rises=F Damp=F + DIIS: error= 4.35D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.12716967995255 IErMin= 2 ErrMin= 4.35D-04 + ErrMax= 4.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-06 BMatP= 4.64D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 + Coeff-Com: 0.698D-01 0.930D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.695D-01 0.931D+00 + Gap= 0.336 Goal= None Shift= 0.000 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=1.78D-05 MaxDP=3.18D-04 DE=-1.17D-04 OVMax= 1.54D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.12717268398422 Delta-E= -0.000003004032 Rises=F Damp=F + DIIS: error= 4.55D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.12717268398422 IErMin= 3 ErrMin= 4.55D-05 + ErrMax= 4.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-08 BMatP= 5.91D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.592D-02 0.595D-01 0.946D+00 + Coeff: -0.592D-02 0.595D-01 0.946D+00 + Gap= 0.336 Goal= None Shift= 0.000 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=1.45D-06 MaxDP=2.56D-05 DE=-3.00D-06 OVMax= 1.30D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.12717292997002 Delta-E= -0.000000245986 Rises=F Damp=F + DIIS: error= 1.92D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.12717292997002 IErMin= 1 ErrMin= 1.92D-06 + ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.336 Goal= None Shift= 0.000 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=1.45D-06 MaxDP=2.56D-05 DE=-2.46D-07 OVMax= 1.01D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.12717292997687 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 5.49D-08 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.12717292997687 IErMin= 2 ErrMin= 5.49D-08 + ErrMax= 5.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 1.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.340D-01 0.103D+01 + Coeff: -0.340D-01 0.103D+01 + Gap= 0.336 Goal= None Shift= 0.000 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=4.66D-09 MaxDP=1.32D-07 DE=-6.85D-12 OVMax= 1.13D-07 + + SCF Done: E(UB3LYP) = -1.12717292998 A.U. after 5 cycles + NFock= 5 Conv=0.47D-08 -V/T= 2.2722 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.860318956708D-01 PE=-2.963777008068D+00 EE= 4.904180879939D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:22:11 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.22171395D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.22171395D+02 + + Leave Link 801 at Tue Jan 19 19:22:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 4.861225511313790 + Root 2 : 9.727980674591931 + Root 3 : 11.866569955698840 + Root 4 : 13.684900837537710 + Root 5 : 14.435373957557980 + Root 6 : 14.887853310161360 + Root 7 : 14.887853310170870 + Root 8 : 17.040386188467000 + Root 9 : 17.554666971142850 + Root 10 : 17.554666971154180 + Root 11 : 21.154421674456730 + Root 12 : 22.368319909665550 + Root 13 : 22.368328927567300 + Root 14 : 22.694346416666550 + Root 15 : 23.290127521946620 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 not converged, maximum delta is 0.001131059304388 + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001362300772554 + Root 5 not converged, maximum delta is 0.004376216401705 + Root 6 not converged, maximum delta is 0.329585091609773 + Root 7 not converged, maximum delta is 0.329585091609652 + Root 8 not converged, maximum delta is 0.004638825374666 + Root 9 not converged, maximum delta is 0.342920008055066 + Root 10 not converged, maximum delta is 0.342920008055012 + Root 11 not converged, maximum delta is 0.003267786902484 + New state 12 was old state 13 + Root 12 not converged, maximum delta is 0.218552038808694 + New state 13 was old state 12 + Root 13 not converged, maximum delta is 0.218540940490635 + Root 14 not converged, maximum delta is 0.004702595472218 + Root 15 not converged, maximum delta is 0.003453237088340 + Excitation Energies [eV] at current iteration: + Root 1 : 4.860956659923142 Change is -0.000268851390648 + Root 2 : 9.727158646889261 Change is -0.000822027702670 + Root 3 : 11.866100900372270 Change is -0.000469055326572 + Root 4 : 13.684107649128170 Change is -0.000793188409540 + Root 5 : 14.428038974718450 Change is -0.007334982839528 + Root 6 : 14.887673728478750 Change is -0.000179581682612 + Root 7 : 14.887673728484410 Change is -0.000179581686458 + Root 8 : 17.031009824369360 Change is -0.009376364097632 + Root 9 : 17.554184149411140 Change is -0.000482821731715 + Root 10 : 17.554184149416610 Change is -0.000482821737567 + Root 11 : 21.148656159998010 Change is -0.005765514458721 + Root 12 : 22.366919030486050 Change is -0.001409897081250 + Root 13 : 22.366919104250890 Change is -0.001400805414661 + Root 14 : 22.686137679583170 Change is -0.008208737083377 + Root 15 : 23.288567161680970 Change is -0.001560360265646 + Iteration 3 Dimension 86 NMult 60 NNew 26 + CISAX will form 26 AO SS matrices at one time. + NMat= 26 NSing= 26 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.500962761880826 + Root 7 not converged, maximum delta is 0.500962761880675 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.042436786342385 + Root 10 not converged, maximum delta is 0.042436786342375 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.092517647554810 + Root 13 not converged, maximum delta is 0.092526884824149 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 4.860956547579820 Change is -0.000000112343322 + Root 2 : 9.727158450646851 Change is -0.000000196242411 + Root 3 : 11.866100640319170 Change is -0.000000260053106 + Root 4 : 13.684107325866250 Change is -0.000000323261920 + Root 5 : 14.428032330291650 Change is -0.000006644426803 + Root 6 : 14.887673391686470 Change is -0.000000336792276 + Root 7 : 14.887673391694400 Change is -0.000000336790008 + Root 8 : 17.030998546535230 Change is -0.000011277834135 + Root 9 : 17.554183364499540 Change is -0.000000784911602 + Root 10 : 17.554183364506120 Change is -0.000000784910487 + Root 11 : 21.148654890964420 Change is -0.000001269033592 + Root 12 : 22.366917772463370 Change is -0.000001258022684 + Root 13 : 22.366918116598300 Change is -0.000000987652582 + Root 14 : 22.686136558313230 Change is -0.000001121269938 + Root 15 : 23.288564996992090 Change is -0.000002164688882 + Iteration 4 Dimension 90 NMult 86 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 0.487908711107765 + Root 7 not converged, maximum delta is 0.487908711107625 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.040342939284220 + Root 10 not converged, maximum delta is 0.040342939284213 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.064782709633427 + Root 13 not converged, maximum delta is 0.064784899217605 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 4.860956547581291 Change is 0.000000000001471 + Root 2 : 9.727158450646774 Change is -0.000000000000076 + Root 3 : 11.866100640319130 Change is -0.000000000000035 + Root 4 : 13.684107325866340 Change is 0.000000000000091 + Root 5 : 14.428032330291660 Change is 0.000000000000012 + Root 6 : 14.887673391687460 Change is 0.000000000000994 + Root 7 : 14.887673391693360 Change is -0.000000000001042 + Root 8 : 17.030998546535200 Change is -0.000000000000024 + Root 9 : 17.554183364500090 Change is 0.000000000000550 + Root 10 : 17.554183364505690 Change is -0.000000000000432 + Root 11 : 21.148654890964440 Change is 0.000000000000024 + Root 12 : 22.366917768483030 Change is -0.000000003980339 + Root 13 : 22.366917768833100 Change is -0.000000347765206 + Root 14 : 22.686136558313220 Change is -0.000000000000015 + Root 15 : 23.288564927217190 Change is -0.000000069774898 + Iteration 5 Dimension 92 NMult 90 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 0.463591272897674 + New state 7 was old state 6 + Root 7 not converged, maximum delta is 0.463591272897596 + Root 8 has converged. + New state 9 was old state 10 + Root 9 not converged, maximum delta is 0.410712227557883 + New state 10 was old state 9 + Root 10 not converged, maximum delta is 0.410712227557800 + Root 11 has converged. + Root 12 has converged. + Root 13 has converged. + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 4.860956547580445 Change is -0.000000000000846 + Root 2 : 9.727158450646893 Change is 0.000000000000118 + Root 3 : 11.866100640319120 Change is -0.000000000000014 + Root 4 : 13.684107325866260 Change is -0.000000000000079 + Root 5 : 14.428032330291580 Change is -0.000000000000082 + Root 6 : 14.887673391164300 Change is -0.000000000529065 + Root 7 : 14.887673391170110 Change is -0.000000000517355 + Root 8 : 17.030998546535250 Change is 0.000000000000048 + Root 9 : 17.554183364444550 Change is -0.000000000061140 + Root 10 : 17.554183364452830 Change is -0.000000000047262 + Root 11 : 21.148654890964420 Change is -0.000000000000021 + Root 12 : 22.366917768483300 Change is 0.000000000000272 + Root 13 : 22.366917768833060 Change is -0.000000000000039 + Root 14 : 22.686136558313270 Change is 0.000000000000051 + Root 15 : 23.288564927216650 Change is -0.000000000000544 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.056 Y2= 0.056 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= 2 X2= 1.020 Y2= 0.020 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-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=-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= 1.002 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= 1.002 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= 8 X2= 1.014 Y2= 0.014 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= 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= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 11 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= 12 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= 13 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.5246 2.3245 0.5540 + 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 0.4519 0.2042 0.0852 + 9 -1.1640 0.5250 0.0000 1.6306 0.7013 + 10 0.5250 1.1640 0.0000 1.6306 0.7013 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5417 0.2934 0.5473 + 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 -0.2884 0.0832 0.0886 + 9 0.6512 -0.2937 0.0000 0.5104 0.5274 + 10 -0.2937 -0.6512 0.0000 0.5104 0.5274 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.3192 0.7076 0.0000 + 10 0.7076 -0.3192 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.0635 -0.3845 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 -1.1772 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.8224 -0.8224 -0.7098 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 -0.6268 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.7076 -0.3192 + 10 0.0000 0.0000 0.0000 0.0000 -0.3192 -0.7076 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.3593 0.3593 -1.8621 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.2626 -0.2087 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 + 9 262.7303 -262.7303 0.0000 0.0000 + 10 -262.7303 262.7303 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8259 0.8259 0.5506 + 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 -0.1303 0.1303 0.0869 + 9 -0.7580 -0.1542 0.0000 0.9123 0.6082 + 10 -0.1542 -0.7580 0.0000 0.9123 0.6082 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 4.8610 eV 255.06 nm f=0.0000 =2.000 + 1A -> 2A -0.70731 + 1A -> 4A 0.16096 + 1B -> 2B 0.70731 + 1B -> 4B -0.16096 + 1A <- 2A -0.14725 + 1B <- 2B 0.14725 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.948536056068 + 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 9.7272 eV 127.46 nm f=0.5540 =0.000 + 1A -> 2A 0.69815 + 1A -> 4A 0.14874 + 1B -> 2B 0.69815 + 1B -> 4B 0.14874 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.8661 eV 104.49 nm f=0.0000 =2.000 + 1A -> 3A -0.70604 + 1B -> 3B 0.70604 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 13.6841 eV 90.60 nm f=0.0000 =0.000 + 1A -> 3A 0.70679 + 1B -> 3B 0.70679 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 14.4280 eV 85.93 nm f=0.0000 =2.000 + 1A -> 2A 0.14949 + 1A -> 4A 0.69078 + 1B -> 2B -0.14949 + 1B -> 4B -0.69078 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.8877 eV 83.28 nm f=0.0000 =2.000 + 1A -> 5A 0.41227 + 1A -> 6A -0.57470 + 1B -> 5B 0.55991 + 1B -> 6B -0.43214 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.8877 eV 83.28 nm f=0.0000 =2.000 + 1A -> 5A 0.57470 + 1A -> 6A 0.41227 + 1B -> 5B -0.43214 + 1B -> 6B -0.55991 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 17.0310 eV 72.80 nm f=0.0852 =0.000 + 1A -> 2A 0.15861 + 1A -> 4A -0.69337 + 1B -> 2B 0.15861 + 1B -> 4B -0.69337 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 17.5542 eV 70.63 nm f=0.7013 =0.000 + 1A -> 5A -0.51042 + 1A -> 6A 0.49000 + 1B -> 5B 0.47183 + 1B -> 6B -0.52726 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 17.5542 eV 70.63 nm f=0.7013 =0.000 + 1A -> 5A 0.49000 + 1A -> 6A 0.51042 + 1B -> 5B 0.52726 + 1B -> 6B 0.47183 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 21.1487 eV 58.63 nm f=0.0000 =2.000 + 1A -> 7A 0.70594 + 1B -> 7B -0.70594 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 22.3669 eV 55.43 nm f=0.0000 =2.000 + 1A -> 8A 0.37224 + 1A -> 9A 0.60094 + 1B -> 8B -0.68850 + 1B -> 9B -0.16018 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 22.3669 eV 55.43 nm f=0.0000 =2.000 + 1A -> 8A 0.60094 + 1A -> 9A -0.37224 + 1B -> 8B 0.16018 + 1B -> 9B -0.68850 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 22.6861 eV 54.65 nm f=0.0000 =0.000 + 1A -> 7A -0.70563 + 1B -> 7B -0.70563 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 23.2886 eV 53.24 nm f=0.0000 =0.000 + 1A -> 8A -0.43017 + 1A -> 9A -0.56119 + 1B -> 8B -0.66940 + 1B -> 9B -0.22778 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:22:25 2021, MaxMem= 33554432 cpu: 12.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 14 2.267671 + Leave Link 108 at Tue Jan 19 19:22:26 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 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 Tue Jan 19 19:22:26 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 0.4409810072 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:22:26 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 Tue Jan 19 19:22:26 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:22:26 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:22:26 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:22:26 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 R1 and R2 ints in memory in canonical form, NReq=8160774. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.11804618678292 + DIIS: error= 3.26D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.11804618678292 IErMin= 1 ErrMin= 3.26D-03 + ErrMax= 3.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-04 BMatP= 3.91D-04 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.26D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.657 Goal= None Shift= 0.000 + Gap= 1.657 Goal= None Shift= 0.000 + GapD= 1.657 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=9.95D-05 MaxDP=1.77D-03 OVMax= 8.57D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.11814770469008 Delta-E= -0.000101517907 Rises=F Damp=F + DIIS: error= 3.79D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.11814770469008 IErMin= 2 ErrMin= 3.79D-04 + ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-06 BMatP= 3.91D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 + Coeff-Com: 0.676D-01 0.932D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.673D-01 0.933D+00 + Gap= 0.320 Goal= None Shift= 0.000 + Gap= 0.320 Goal= None Shift= 0.000 + RMSDP=1.67D-05 MaxDP=3.05D-04 DE=-1.02D-04 OVMax= 1.40D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.11815014839713 Delta-E= -0.000002443707 Rises=F Damp=F + DIIS: error= 4.00D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.11815014839713 IErMin= 3 ErrMin= 4.00D-05 + ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-08 BMatP= 4.66D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.567D-02 0.577D-01 0.948D+00 + Coeff: -0.567D-02 0.577D-01 0.948D+00 + Gap= 0.320 Goal= None Shift= 0.000 + Gap= 0.320 Goal= None Shift= 0.000 + RMSDP=1.32D-06 MaxDP=2.39D-05 DE=-2.44D-06 OVMax= 1.15D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.11815001963514 Delta-E= 0.000000128762 Rises=F Damp=F + DIIS: error= 9.20D-07 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.11815001963514 IErMin= 1 ErrMin= 9.20D-07 + ErrMax= 9.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-11 BMatP= 4.67D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.320 Goal= None Shift= 0.000 + Gap= 0.320 Goal= None Shift= 0.000 + RMSDP=1.32D-06 MaxDP=2.39D-05 DE= 1.29D-07 OVMax= 1.07D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.11815001964023 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 4.86D-08 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.11815001964023 IErMin= 2 ErrMin= 4.86D-08 + ErrMax= 4.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 4.67D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.404D-01 0.104D+01 + Coeff: -0.404D-01 0.104D+01 + Gap= 0.320 Goal= None Shift= 0.000 + Gap= 0.320 Goal= None Shift= 0.000 + RMSDP=4.56D-09 MaxDP=1.25D-07 DE=-5.09D-12 OVMax= 1.75D-07 + + SCF Done: E(UB3LYP) = -1.11815001964 A.U. after 5 cycles + NFock= 5 Conv=0.46D-08 -V/T= 2.2877 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.683449322052D-01 PE=-2.906260254912D+00 EE= 4.787842959085D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:22:28 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.18138263D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.18138263D+02 + + Leave Link 801 at Tue Jan 19 19:22:28 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 12 was old state 13 + New state 13 was old state 12 + Excitation Energies [eV] at current iteration: + Root 1 : 4.285656410925992 + Root 2 : 9.431220144350673 + Root 3 : 11.765890208977800 + Root 4 : 13.571707832507890 + Root 5 : 14.140337843926830 + Root 6 : 14.728930182319450 + Root 7 : 14.728930182329690 + Root 8 : 16.633065276517790 + Root 9 : 17.369468960796730 + Root 10 : 17.369468960808160 + Root 11 : 20.669885503612910 + Root 12 : 21.986448761776330 + Root 13 : 21.986449072669490 + Root 14 : 22.274966244772600 + Root 15 : 22.935205836289470 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001016516361308 + Root 4 not converged, maximum delta is 0.001532111162023 + Root 5 not converged, maximum delta is 0.003231796966193 + Root 6 not converged, maximum delta is 0.005251342110827 + Root 7 not converged, maximum delta is 0.005251342110828 + Root 8 not converged, maximum delta is 0.003892226851847 + Root 9 not converged, maximum delta is 0.001680210965409 + Root 10 not converged, maximum delta is 0.001680210965406 + Root 11 not converged, maximum delta is 0.003551044081970 + Root 12 not converged, maximum delta is 0.364971254336149 + Root 13 not converged, maximum delta is 0.364936534794486 + Root 14 not converged, maximum delta is 0.003937141257926 + Root 15 not converged, maximum delta is 0.002602956762755 + Excitation Energies [eV] at current iteration: + Root 1 : 4.285415763131261 Change is -0.000240647794731 + Root 2 : 9.430786927495735 Change is -0.000433216854939 + Root 3 : 11.765404630536400 Change is -0.000485578441400 + Root 4 : 13.570900658656830 Change is -0.000807173851063 + Root 5 : 14.135999431821530 Change is -0.004338412105300 + Root 6 : 14.728773359644800 Change is -0.000156822674655 + Root 7 : 14.728773359655030 Change is -0.000156822674655 + Root 8 : 16.627516853897020 Change is -0.005548422620760 + Root 9 : 17.369080693096130 Change is -0.000388267700602 + Root 10 : 17.369080693107540 Change is -0.000388267700617 + Root 11 : 20.664420778181370 Change is -0.005464725431534 + Root 12 : 21.985412662864920 Change is -0.001036098911410 + Root 13 : 21.985412749273060 Change is -0.001036323396428 + Root 14 : 22.266961626520050 Change is -0.008004618252546 + Root 15 : 22.934098802600270 Change is -0.001107033689201 + Iteration 3 Dimension 85 NMult 60 NNew 25 + CISAX will form 25 AO SS matrices at one time. + NMat= 25 NSing= 25 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.053018172151546 + Root 7 not converged, maximum delta is 0.053018172151441 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.347329783514398 + Root 10 not converged, maximum delta is 0.347329783514340 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.345366497912559 + Root 13 not converged, maximum delta is 0.345346609506737 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 4.285415707628544 Change is -0.000000055502717 + Root 2 : 9.430786886147850 Change is -0.000000041347886 + Root 3 : 11.765404244905540 Change is -0.000000385630858 + Root 4 : 13.570900501719720 Change is -0.000000156937108 + Root 5 : 14.135997327932040 Change is -0.000002103889488 + Root 6 : 14.728773062293040 Change is -0.000000297351757 + Root 7 : 14.728773062303220 Change is -0.000000297351811 + Root 8 : 16.627507620989320 Change is -0.000009232907707 + Root 9 : 17.369080023662510 Change is -0.000000669433617 + Root 10 : 17.369080023667590 Change is -0.000000669439949 + Root 11 : 20.664419572703570 Change is -0.000001205477806 + Root 12 : 21.985412045102010 Change is -0.000000617762907 + Root 13 : 21.985412111515870 Change is -0.000000637757189 + Root 14 : 22.266960477184530 Change is -0.000001149335525 + Root 15 : 22.934097697206800 Change is -0.000001105393472 + Iteration 4 Dimension 89 NMult 85 NNew 4 + CISAX will form 4 AO SS matrices at one time. + NMat= 4 NSing= 4 JSym2X= 0. + DSYEVD-2 returned Info= 179 IAlg= 4 N= 89 NDim= 89 NE2= 272883 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 0.421125395362774 + Root 7 not converged, maximum delta is 0.421125395362654 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.027389369913598 + Root 10 not converged, maximum delta is 0.027389369913514 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.046071707301351 + Root 13 not converged, maximum delta is 0.046057565039426 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 4.285415707629101 Change is 0.000000000000557 + Root 2 : 9.430786886148113 Change is 0.000000000000263 + Root 3 : 11.765404244905540 Change is 0.000000000000000 + Root 4 : 13.570900501719730 Change is 0.000000000000006 + Root 5 : 14.135997327931960 Change is -0.000000000000088 + Root 6 : 14.728773061796280 Change is -0.000000000496764 + Root 7 : 14.728773061798460 Change is -0.000000000504760 + Root 8 : 16.627507620989340 Change is 0.000000000000018 + Root 9 : 17.369080023542740 Change is -0.000000000119770 + Root 10 : 17.369080023545790 Change is -0.000000000121794 + Root 11 : 20.664419572703450 Change is -0.000000000000115 + Root 12 : 21.985412040174100 Change is -0.000000004927907 + Root 13 : 21.985412041896470 Change is -0.000000069619403 + Root 14 : 22.266960477184540 Change is 0.000000000000012 + Root 15 : 22.934097627933190 Change is -0.000000069273606 + Iteration 5 Dimension 90 NMult 89 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 0.446204296105541 + New state 7 was old state 6 + Root 7 not converged, maximum delta is 0.446204296105369 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.090571550191253 + Root 10 not converged, maximum delta is 0.090571550191218 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.394458267217355 + Root 13 not converged, maximum delta is 0.394457698706089 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 4.285415707629157 Change is 0.000000000000057 + Root 2 : 9.430786886149034 Change is 0.000000000000923 + Root 3 : 11.765404244905590 Change is 0.000000000000056 + Root 4 : 13.570900501719750 Change is 0.000000000000024 + Root 5 : 14.135997327932570 Change is 0.000000000000616 + Root 6 : 14.728773061793340 Change is -0.000000000005115 + Root 7 : 14.728773061802600 Change is 0.000000000006326 + Root 8 : 16.627507620989350 Change is 0.000000000000012 + Root 9 : 17.369080023542960 Change is 0.000000000000214 + Root 10 : 17.369080023544390 Change is -0.000000000001405 + Root 11 : 20.664419572703510 Change is 0.000000000000057 + Root 12 : 21.985412040172230 Change is -0.000000000001873 + Root 13 : 21.985412040173770 Change is -0.000000001722699 + Root 14 : 22.266960477184450 Change is -0.000000000000085 + Root 15 : 22.934097623543630 Change is -0.000000004389561 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.073 Y2= 0.073 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= 1.024 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= 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= 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= 1.002 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= 7 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= 8 X2= 1.015 Y2= 0.015 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=-1.11D-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=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 11 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= 12 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= 13 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= 2.000 S2= 2.000 + ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.5647 2.4482 0.5657 + 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 0.4120 0.1698 0.0692 + 9 -0.9126 0.9101 0.0000 1.6610 0.7068 + 10 0.9101 0.9126 0.0000 1.6610 0.7068 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5389 0.2904 0.5587 + 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 -0.2578 0.0665 0.0725 + 9 0.5027 -0.5013 0.0000 0.5039 0.5263 + 10 -0.5013 -0.5027 0.0000 0.5039 0.5263 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.5684 0.5699 0.0000 + 10 0.5699 -0.5684 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.0686 -0.4151 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 -1.2221 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.8329 -0.8329 -0.7150 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 -0.5846 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.5699 -0.5684 + 10 0.0000 0.0000 0.0000 0.0000 -0.5684 -0.5699 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.3497 0.3497 -1.8965 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.2747 -0.2106 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 + 9 366.7887 -366.7887 0.0000 0.0000 + 10 -366.7887 366.7887 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8432 0.8432 0.5622 + 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 -0.1062 0.1062 0.0708 + 9 -0.4587 -0.4562 0.0000 0.9149 0.6099 + 10 -0.4562 -0.4587 0.0000 0.9149 0.6099 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 4.2854 eV 289.32 nm f=0.0000 =2.000 + 1A -> 2A -0.71384 + 1A -> 4A 0.15830 + 1B -> 2B 0.71384 + 1B -> 4B -0.15830 + 1A <- 2A -0.17132 + 1B <- 2B 0.17132 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.960663883338 + 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 9.4308 eV 131.47 nm f=0.5657 =0.000 + 1A -> 2A 0.69903 + 1A -> 4A 0.15118 + 1B -> 2B 0.69903 + 1B -> 4B 0.15118 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.7654 eV 105.38 nm f=0.0000 =2.000 + 1A -> 3A -0.70607 + 1B -> 3B 0.70607 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 13.5709 eV 91.36 nm f=0.0000 =0.000 + 1A -> 3A 0.70677 + 1B -> 3B 0.70677 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 14.1360 eV 87.71 nm f=0.0000 =2.000 + 1A -> 2A 0.14422 + 1A -> 4A 0.69201 + 1B -> 2B -0.14422 + 1B -> 4B -0.69201 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.7288 eV 84.18 nm f=0.0000 =2.000 + 1A -> 5A 0.55164 + 1A -> 6A 0.44270 + 1B -> 5B -0.70352 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.7288 eV 84.18 nm f=0.0000 =2.000 + 1A -> 5A 0.44270 + 1A -> 6A -0.55164 + 1B -> 6B -0.70352 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 16.6275 eV 74.57 nm f=0.0692 =0.000 + 1A -> 2A 0.16236 + 1A -> 4A -0.69293 + 1B -> 2B 0.16236 + 1B -> 4B -0.69293 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 17.3691 eV 71.38 nm f=0.7068 =0.000 + 1A -> 6A -0.70739 + 1B -> 5B -0.48636 + 1B -> 6B 0.51389 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 17.3691 eV 71.38 nm f=0.7068 =0.000 + 1A -> 5A 0.70739 + 1B -> 5B 0.51389 + 1B -> 6B 0.48636 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 20.6644 eV 60.00 nm f=0.0000 =2.000 + 1A -> 7A 0.70593 + 1B -> 7B -0.70593 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 21.9854 eV 56.39 nm f=0.0000 =2.000 + 1A -> 8A 0.46344 + 1A -> 9A 0.53379 + 1B -> 8B -0.60431 + 1B -> 9B -0.36677 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 21.9854 eV 56.39 nm f=0.0000 =2.000 + 1A -> 8A -0.53379 + 1A -> 9A 0.46344 + 1B -> 8B -0.36677 + 1B -> 9B 0.60431 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 22.2670 eV 55.68 nm f=0.0000 =0.000 + 1A -> 7A -0.70571 + 1B -> 7B -0.70571 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 22.9341 eV 54.06 nm f=0.0000 =0.000 + 1A -> 8A -0.65382 + 1A -> 9A -0.26926 + 1B -> 8B -0.37568 + 1B -> 9B -0.59904 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:22:42 2021, MaxMem= 33554432 cpu: 12.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 15 2.362158 + Leave Link 108 at Tue Jan 19 19:22:42 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 Tue Jan 19 19:22:42 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:22:42 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= 4.93D-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 Tue Jan 19 19:22:43 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:22:43 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:22:43 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:22:43 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 R1 and R2 ints in memory in canonical form, NReq=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.10907540214910 + DIIS: error= 3.08D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.10907540214910 IErMin= 1 ErrMin= 3.08D-03 + ErrMax= 3.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-04 BMatP= 3.30D-04 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.605 Goal= None Shift= 0.000 + Gap= 1.605 Goal= None Shift= 0.000 + GapD= 1.605 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=9.61D-05 MaxDP=1.76D-03 OVMax= 8.05D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.10916384596318 Delta-E= -0.000088443814 Rises=F Damp=F + DIIS: error= 3.30D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.10916384596318 IErMin= 2 ErrMin= 3.30D-04 + ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 3.30D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 + Coeff-Com: 0.654D-01 0.935D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.652D-01 0.935D+00 + Gap= 0.304 Goal= None Shift= 0.000 + Gap= 0.304 Goal= None Shift= 0.000 + RMSDP=1.57D-05 MaxDP=2.92D-04 DE=-8.84D-05 OVMax= 1.27D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.10916583365191 Delta-E= -0.000001987689 Rises=F Damp=F + DIIS: error= 3.51D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.10916583365191 IErMin= 3 ErrMin= 3.51D-05 + ErrMax= 3.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-08 BMatP= 3.68D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.543D-02 0.558D-01 0.950D+00 + Coeff: -0.543D-02 0.558D-01 0.950D+00 + Gap= 0.304 Goal= None Shift= 0.000 + Gap= 0.304 Goal= None Shift= 0.000 + RMSDP=1.19D-06 MaxDP=2.23D-05 DE=-1.99D-06 OVMax= 1.01D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.10916563624475 Delta-E= 0.000000197407 Rises=F Damp=F + DIIS: error= 1.06D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.10916563624475 IErMin= 1 ErrMin= 1.06D-06 + ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 5.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.304 Goal= None Shift= 0.000 + Gap= 0.304 Goal= None Shift= 0.000 + RMSDP=1.19D-06 MaxDP=2.23D-05 DE= 1.97D-07 OVMax= 1.16D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.10916563624984 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 5.30D-08 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.10916563624984 IErMin= 2 ErrMin= 5.30D-08 + ErrMax= 5.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 5.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-01 0.102D+01 + Coeff: -0.198D-01 0.102D+01 + Gap= 0.304 Goal= None Shift= 0.000 + Gap= 0.304 Goal= None Shift= 0.000 + RMSDP=4.86D-09 MaxDP=1.27D-07 DE=-5.09D-12 OVMax= 2.17D-07 + + SCF Done: E(UB3LYP) = -1.10916563625 A.U. after 5 cycles + NFock= 5 Conv=0.49D-08 -V/T= 2.3008 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.527010517891D-01 PE=-2.852862073988D+00 EE= 4.676536190772D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:22:44 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.17228428D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.17228428D+02 + + Leave Link 801 at Tue Jan 19 19:22:44 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 12 was old state 13 + New state 13 was old state 12 + Excitation Energies [eV] at current iteration: + Root 1 : 3.720398060978640 + Root 2 : 9.142897065996205 + Root 3 : 11.673973648245150 + Root 4 : 13.466255198665060 + Root 5 : 13.870174561746630 + Root 6 : 14.586063859467150 + Root 7 : 14.586063859476450 + Root 8 : 16.254103929247940 + Root 9 : 17.198247872073130 + Root 10 : 17.198247872085160 + Root 11 : 20.190569673995300 + Root 12 : 21.620359777980480 + Root 13 : 21.620364086055500 + Root 14 : 21.858652322681560 + Root 15 : 22.595473626002500 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001077959992707 + Root 4 not converged, maximum delta is 0.001609315633543 + Root 5 not converged, maximum delta is 0.002098396730220 + Root 6 not converged, maximum delta is 0.003768119308624 + Root 7 not converged, maximum delta is 0.003768119308612 + Root 8 not converged, maximum delta is 0.003419151603782 + Root 9 not converged, maximum delta is 0.101225477130073 + Root 10 not converged, maximum delta is 0.101225477130203 + Root 11 not converged, maximum delta is 0.003403575468444 + Root 12 not converged, maximum delta is 0.217571927836129 + Root 13 not converged, maximum delta is 0.217585920565090 + Root 14 not converged, maximum delta is 0.004101642788661 + Root 15 not converged, maximum delta is 0.002653031216264 + Excitation Energies [eV] at current iteration: + Root 1 : 3.720241464555755 Change is -0.000156596422885 + Root 2 : 9.142749453145191 Change is -0.000147612851013 + Root 3 : 11.673523686865310 Change is -0.000449961379833 + Root 4 : 13.465460374327950 Change is -0.000794824337107 + Root 5 : 13.867985950009640 Change is -0.002188611736987 + Root 6 : 14.585926728847180 Change is -0.000137130619972 + Root 7 : 14.585926728857020 Change is -0.000137130619435 + Root 8 : 16.252047939897000 Change is -0.002055989350937 + Root 9 : 17.197875820862720 Change is -0.000372051210401 + Root 10 : 17.197875820874090 Change is -0.000372051211075 + Root 11 : 20.185684705780260 Change is -0.004884968215039 + Root 12 : 21.619529483361480 Change is -0.000830294618995 + Root 13 : 21.619529506171810 Change is -0.000834579883683 + Root 14 : 21.851388302288620 Change is -0.007264020392950 + Root 15 : 22.594565730646140 Change is -0.000907895356362 + Iteration 3 Dimension 86 NMult 60 NNew 26 + CISAX will form 26 AO SS matrices at one time. + NMat= 26 NSing= 26 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.008224316026376 + Root 7 not converged, maximum delta is 0.008224316026323 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.245839261121418 + Root 10 not converged, maximum delta is 0.245839261121384 + Root 11 has converged. + New state 12 was old state 13 + Root 12 not converged, maximum delta is 0.413788963480633 + New state 13 was old state 12 + Root 13 not converged, maximum delta is 0.413781289665415 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 3.720241400490408 Change is -0.000000064065347 + Root 2 : 9.142749447656875 Change is -0.000000005488317 + Root 3 : 11.673523354590350 Change is -0.000000332274968 + Root 4 : 13.465460206720750 Change is -0.000000167607207 + Root 5 : 13.867985277737300 Change is -0.000000672272348 + Root 6 : 14.585926252762030 Change is -0.000000476085148 + Root 7 : 14.585926252771270 Change is -0.000000476085752 + Root 8 : 16.252042440054590 Change is -0.000005499842415 + Root 9 : 17.197875006575000 Change is -0.000000814287721 + Root 10 : 17.197875006585600 Change is -0.000000814288488 + Root 11 : 20.185682992881590 Change is -0.000001712898670 + Root 12 : 21.619528870345160 Change is -0.000000635826652 + Root 13 : 21.619528890932220 Change is -0.000000592429267 + Root 14 : 21.851387365303530 Change is -0.000000936985088 + Root 15 : 22.594565131102680 Change is -0.000000599543453 + Iteration 4 Dimension 90 NMult 86 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 0.002252845838466 + Root 7 not converged, maximum delta is 0.002252845838459 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.030853306512979 + Root 10 not converged, maximum delta is 0.030853306512971 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.188850913952788 + Root 13 not converged, maximum delta is 0.188847719884862 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 3.720241400490651 Change is 0.000000000000243 + Root 2 : 9.142749447656856 Change is -0.000000000000018 + Root 3 : 11.673523354590320 Change is -0.000000000000021 + Root 4 : 13.465460206720770 Change is 0.000000000000024 + Root 5 : 13.867985277737320 Change is 0.000000000000024 + Root 6 : 14.585926252425820 Change is -0.000000000336215 + Root 7 : 14.585926252434940 Change is -0.000000000336324 + Root 8 : 16.252042440054630 Change is 0.000000000000045 + Root 9 : 17.197875005127510 Change is -0.000000001447489 + Root 10 : 17.197875005138460 Change is -0.000000001447135 + Root 11 : 20.185682992881630 Change is 0.000000000000039 + Root 12 : 21.619528869513320 Change is -0.000000000831843 + Root 13 : 21.619528869584680 Change is -0.000000021347534 + Root 14 : 21.851387365303560 Change is 0.000000000000027 + Root 15 : 22.594564912628790 Change is -0.000000218473894 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.097 Y2= 0.097 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= 2 X2= 1.029 Y2= 0.029 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= 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= 1.003 Y2= 0.003 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= 1.004 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= 1.002 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= 1.002 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= 1.016 Y2= 0.016 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=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 11 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= 12 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= 13 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.6025 2.5679 0.5752 + 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 0.3709 0.1376 0.0548 + 9 -1.2422 0.3829 0.0000 1.6897 0.7119 + 10 0.3829 1.2422 0.0000 1.6897 0.7119 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5350 0.2862 0.5679 + 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 -0.2281 0.0520 0.0581 + 9 0.6741 -0.2078 0.0000 0.4977 0.5249 + 10 -0.2078 -0.6741 0.0000 0.4977 0.5249 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.2454 0.7962 0.0000 + 10 0.7962 -0.2454 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.0737 -0.4464 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 -1.2637 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.8427 -0.8427 -0.7201 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 -0.5387 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.7962 -0.2454 + 10 0.0000 0.0000 0.0000 0.0000 -0.2454 -0.7962 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.3401 0.3401 -1.9304 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.2867 -0.2126 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 + 9 215.5835 -215.5835 0.0000 0.0000 + 10 -215.5835 215.5835 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8573 0.8573 0.5715 + 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 -0.0846 0.0846 0.0564 + 9 -0.8374 -0.0796 0.0000 0.9170 0.6113 + 10 -0.0796 -0.8374 0.0000 0.9170 0.6113 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 3.7202 eV 333.27 nm f=0.0000 =2.000 + 1A -> 2A -0.72259 + 1A -> 4A 0.15632 + 1B -> 2B 0.72259 + 1B -> 4B -0.15632 + 1A <- 2A -0.20084 + 1B <- 2B 0.20084 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.972449274467 + 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 9.1427 eV 135.61 nm f=0.5752 =0.000 + 1A -> 2A 0.70036 + 1A -> 4A 0.15243 + 1B -> 2B 0.70036 + 1B -> 4B 0.15243 + 1A <- 2A -0.10900 + 1B <- 2B -0.10900 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.6735 eV 106.21 nm f=0.0000 =2.000 + 1A -> 3A -0.70611 + 1B -> 3B 0.70611 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 13.4655 eV 92.08 nm f=0.0000 =0.000 + 1A -> 3A 0.70675 + 1B -> 3B 0.70675 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 13.8680 eV 89.40 nm f=0.0000 =2.000 + 1A -> 2A 0.13891 + 1A -> 4A 0.69319 + 1B -> 2B -0.13891 + 1B -> 4B -0.69319 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.5859 eV 85.00 nm f=0.0000 =2.000 + 1A -> 5A 0.35844 + 1A -> 6A 0.60979 + 1B -> 5B 0.38824 + 1B -> 6B -0.59127 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.5859 eV 85.00 nm f=0.0000 =2.000 + 1A -> 5A 0.60979 + 1A -> 6A -0.35844 + 1B -> 5B -0.59127 + 1B -> 6B -0.38824 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 16.2520 eV 76.29 nm f=0.0548 =0.000 + 1A -> 2A 0.16496 + 1A -> 4A -0.69273 + 1B -> 2B 0.16496 + 1B -> 4B -0.69273 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 17.1979 eV 72.09 nm f=0.7119 =0.000 + 1A -> 5A -0.25234 + 1A -> 6A -0.66103 + 1B -> 5B 0.48114 + 1B -> 6B -0.51879 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 17.1979 eV 72.09 nm f=0.7119 =0.000 + 1A -> 5A 0.66103 + 1A -> 6A -0.25234 + 1B -> 5B 0.51879 + 1B -> 6B 0.48114 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 20.1857 eV 61.42 nm f=0.0000 =2.000 + 1A -> 7A 0.70593 + 1B -> 7B -0.70593 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 21.6195 eV 57.35 nm f=0.0000 =2.000 + 1A -> 8A -0.52521 + 1A -> 9A 0.47316 + 1B -> 8B 0.59218 + 1B -> 9B 0.38607 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 21.6195 eV 57.35 nm f=0.0000 =2.000 + 1A -> 8A 0.47316 + 1A -> 9A 0.52521 + 1B -> 8B 0.38607 + 1B -> 9B -0.59218 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 21.8514 eV 56.74 nm f=0.0000 =0.000 + 1A -> 7A -0.70577 + 1B -> 7B -0.70577 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 22.5946 eV 54.87 nm f=0.0000 =0.000 + 1A -> 8A -0.66051 + 1A -> 9A 0.25240 + 1B -> 8B -0.41357 + 1B -> 9B -0.57353 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:22:57 2021, MaxMem= 33554432 cpu: 11.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 16 2.456644 + Leave Link 108 at Tue Jan 19 19:22:57 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 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 Tue Jan 19 19:22:57 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 0.4070593912 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:22:57 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= 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 Tue Jan 19 19:22:57 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:22:57 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:22:57 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:22:57 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 R1 and R2 ints in memory in canonical form, NReq=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.10021152469090 + DIIS: error= 2.91D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.10021152469090 IErMin= 1 ErrMin= 2.91D-03 + ErrMax= 2.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-04 BMatP= 2.79D-04 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.562 Goal= None Shift= 0.000 + Gap= 1.562 Goal= None Shift= 0.000 + GapD= 1.562 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=9.28D-05 MaxDP=1.75D-03 OVMax= 7.55D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.10028860767045 Delta-E= -0.000077082980 Rises=F Damp=F + DIIS: error= 2.86D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.10028860767045 IErMin= 2 ErrMin= 2.86D-04 + ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 2.79D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 + Coeff-Com: 0.634D-01 0.937D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.633D-01 0.937D+00 + Gap= 0.289 Goal= None Shift= 0.000 + Gap= 0.289 Goal= None Shift= 0.000 + RMSDP=1.47D-05 MaxDP=2.78D-04 DE=-7.71D-05 OVMax= 1.16D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.10029022441991 Delta-E= -0.000001616749 Rises=F Damp=F + DIIS: error= 3.09D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.10029022441991 IErMin= 3 ErrMin= 3.09D-05 + ErrMax= 3.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 2.91D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.521D-02 0.537D-01 0.952D+00 + Coeff: -0.521D-02 0.537D-01 0.952D+00 + Gap= 0.289 Goal= None Shift= 0.000 + Gap= 0.289 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=2.06D-05 DE=-1.62D-06 OVMax= 8.93D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.10029052363419 Delta-E= -0.000000299214 Rises=F Damp=F + DIIS: error= 9.88D-07 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.10029052363419 IErMin= 1 ErrMin= 9.88D-07 + ErrMax= 9.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 3.53D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.289 Goal= None Shift= 0.000 + Gap= 0.289 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=2.06D-05 DE=-2.99D-07 OVMax= 9.63D-07 + + Cycle 5 Pass 1 IDiag 1: + E= -1.10029052363789 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.41D-08 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.10029052363789 IErMin= 2 ErrMin= 2.41D-08 + ErrMax= 2.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-14 BMatP= 3.53D-11 + 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= 0.289 Goal= None Shift= 0.000 + Gap= 0.289 Goal= None Shift= 0.000 + RMSDP=4.70D-09 MaxDP=1.13D-07 DE=-3.70D-12 OVMax= 1.47D-07 + + SCF Done: E(UB3LYP) = -1.10029052364 A.U. after 5 cycles + NFock= 5 Conv=0.47D-08 -V/T= 2.3116 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.389055455463D-01 PE=-2.803250130211D+00 EE= 4.569946698041D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:22:58 2021, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.16363968D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.16363968D+02 + + Leave Link 801 at Tue Jan 19 19:22:58 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 12 was old state 13 + New state 13 was old state 12 + Excitation Energies [eV] at current iteration: + Root 1 : 3.159036380778955 + Root 2 : 8.862951959848063 + Root 3 : 11.590003749277230 + Root 4 : 13.367744855742110 + Root 5 : 13.622721809230990 + Root 6 : 14.458347738023250 + Root 7 : 14.458347738033470 + Root 8 : 15.904792390497710 + Root 9 : 17.040274923559230 + Root 10 : 17.040274923573510 + Root 11 : 19.716920349213070 + Root 12 : 21.269179002705250 + Root 13 : 21.269179270630310 + Root 14 : 21.445841907318100 + Root 15 : 22.269859039607390 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001148444669859 + Root 4 not converged, maximum delta is 0.001715172310609 + Root 5 not converged, maximum delta is 0.001310734838474 + Root 6 not converged, maximum delta is 0.078040717662372 + Root 7 not converged, maximum delta is 0.078040717662347 + Root 8 not converged, maximum delta is 0.002569308956670 + Root 9 has converged. + Root 10 has converged. + Root 11 not converged, maximum delta is 0.002987126202773 + Root 12 not converged, maximum delta is 0.428252314171374 + Root 13 not converged, maximum delta is 0.428252646989953 + Root 14 not converged, maximum delta is 0.003378566778907 + Root 15 not converged, maximum delta is 0.002261477068406 + Excitation Energies [eV] at current iteration: + Root 1 : 3.158863473209021 Change is -0.000172907569934 + Root 2 : 8.862875860159015 Change is -0.000076099689048 + Root 3 : 11.589587672433430 Change is -0.000416076843799 + Root 4 : 13.367036994079050 Change is -0.000707861663062 + Root 5 : 13.621481329915800 Change is -0.001240479315191 + Root 6 : 14.458202503489900 Change is -0.000145234533348 + Root 7 : 14.458202503499950 Change is -0.000145234533518 + Root 8 : 15.903326699346920 Change is -0.001465691150789 + Root 9 : 17.039920183711090 Change is -0.000354739848142 + Root 10 : 17.039920183725300 Change is -0.000354739848199 + Root 11 : 19.712979892919660 Change is -0.003940456293407 + Root 12 : 21.268466647298570 Change is -0.000712355406682 + Root 13 : 21.268466668994060 Change is -0.000712601636247 + Root 14 : 21.439419762673630 Change is -0.006422144644472 + Root 15 : 22.269093719377210 Change is -0.000765320230182 + Iteration 3 Dimension 82 NMult 60 NNew 22 + CISAX will form 22 AO SS matrices at one time. + NMat= 22 NSing= 22 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.330568057775106 + Root 7 not converged, maximum delta is 0.330568057775055 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.130372207605959 + Root 10 not converged, maximum delta is 0.130372207605902 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.062146354650551 + Root 13 not converged, maximum delta is 0.062155928572872 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 3.158863431539125 Change is -0.000000041669896 + Root 2 : 8.862875819654020 Change is -0.000000040504995 + Root 3 : 11.589587279660050 Change is -0.000000392773383 + Root 4 : 13.367036918827900 Change is -0.000000075251145 + Root 5 : 13.621480835703260 Change is -0.000000494212541 + Root 6 : 14.458202018885610 Change is -0.000000484604283 + Root 7 : 14.458202018889680 Change is -0.000000484610271 + Root 8 : 15.903324650599290 Change is -0.000002048747629 + Root 9 : 17.039920089070700 Change is -0.000000094640389 + Root 10 : 17.039920089083960 Change is -0.000000094641344 + Root 11 : 19.712979310079800 Change is -0.000000582839864 + Root 12 : 21.268466461495020 Change is -0.000000185803554 + Root 13 : 21.268466503944470 Change is -0.000000165049594 + Root 14 : 21.439418957887340 Change is -0.000000804786297 + Root 15 : 22.269092172090010 Change is -0.000001547287202 + Iteration 4 Dimension 90 NMult 82 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 has converged. + Root 6 not converged, maximum delta is 0.096773851113730 + Root 7 not converged, maximum delta is 0.096773851113838 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.473310788920244 + Root 10 not converged, maximum delta is 0.473310788920163 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.001094712868113 + Root 13 not converged, maximum delta is 0.001101590005507 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 3.158863431543133 Change is 0.000000000004008 + Root 2 : 8.862875819654418 Change is 0.000000000000399 + Root 3 : 11.589587279660180 Change is 0.000000000000134 + Root 4 : 13.367036918827970 Change is 0.000000000000074 + Root 5 : 13.621480835703350 Change is 0.000000000000091 + Root 6 : 14.458202017783330 Change is -0.000000001102286 + Root 7 : 14.458202017784660 Change is -0.000000001105023 + Root 8 : 15.903324650599290 Change is -0.000000000000003 + Root 9 : 17.039918775135820 Change is -0.000001313934877 + Root 10 : 17.039918775142370 Change is -0.000001313941593 + Root 11 : 19.712979310079840 Change is 0.000000000000042 + Root 12 : 21.268466461060280 Change is -0.000000000434732 + Root 13 : 21.268466461452960 Change is -0.000000042491511 + Root 14 : 21.439418957887370 Change is 0.000000000000033 + Root 15 : 22.269092157721570 Change is -0.000000014368441 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.132 Y2= 0.132 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= 1.034 Y2= 0.034 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= 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=-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= 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= 1.002 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=-1.11D-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=-4.44D-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= 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= 1.002 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= 11 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= 12 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= 13 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 1.6379 2.6828 0.5825 + 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 0.3290 0.1082 0.0422 + 9 1.1286 0.6655 0.0000 1.7166 0.7166 + 10 -0.6655 1.1286 0.0000 1.7166 0.7166 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5300 0.2809 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 -0.1993 0.0397 0.0453 + 9 -0.6039 -0.3561 0.0000 0.4915 0.5233 + 10 0.3561 -0.6039 0.0000 0.4915 0.5233 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.4374 -0.7418 0.0000 + 10 0.7418 0.4374 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.0790 -0.4783 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 -1.3020 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.8517 -0.8517 -0.7252 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 -0.4896 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 -0.7418 -0.4374 + 10 0.0000 0.0000 0.0000 0.0000 0.4374 -0.7418 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.3304 0.3304 -1.9639 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.2985 -0.2145 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 -349.0885 349.0886 0.0000 0.0000 + 10 349.0886 -349.0885 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8681 0.8681 0.5787 + 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 -0.0656 0.0656 0.0437 + 9 -0.6816 -0.2370 0.0000 0.9186 0.6124 + 10 -0.2370 -0.6816 0.0000 0.9186 0.6124 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 3.1589 eV 392.50 nm f=0.0000 =2.000 + 1A -> 2A -0.73498 + 1A -> 4A 0.15558 + 1B -> 2B 0.73498 + 1B -> 4B -0.15558 + 1A <- 2A -0.23855 + 1B <- 2B 0.23855 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.984204423506 + 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 8.8629 eV 139.89 nm f=0.5825 =0.000 + 1A -> 2A 0.70212 + 1A -> 4A 0.15262 + 1B -> 2B 0.70212 + 1B -> 4B 0.15262 + 1A <- 2A -0.11962 + 1B <- 2B -0.11962 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.5896 eV 106.98 nm f=0.0000 =2.000 + 1A -> 3A -0.70615 + 1B -> 3B 0.70615 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 13.3670 eV 92.75 nm f=0.0000 =0.000 + 1A -> 3A 0.70672 + 1B -> 3B 0.70672 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 13.6215 eV 91.02 nm f=0.0000 =2.000 + 1A -> 2A 0.13371 + 1A -> 4A 0.69430 + 1B -> 2B -0.13371 + 1B -> 4B -0.69430 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.4582 eV 85.75 nm f=0.0000 =2.000 + 1A -> 5A 0.48233 + 1A -> 6A 0.51742 + 1B -> 5B -0.48242 + 1B -> 6B -0.51733 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.4582 eV 85.75 nm f=0.0000 =2.000 + 1A -> 5A 0.51742 + 1A -> 6A -0.48233 + 1B -> 5B -0.51733 + 1B -> 6B 0.48242 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 15.9033 eV 77.96 nm f=0.0422 =0.000 + 1A -> 2A 0.16654 + 1A -> 4A -0.69274 + 1B -> 2B 0.16654 + 1B -> 4B -0.69274 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 17.0399 eV 72.76 nm f=0.7166 =0.000 + 1A -> 5A 0.44445 + 1A -> 6A 0.55055 + 1B -> 5B 0.44455 + 1B -> 6B 0.55046 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 17.0399 eV 72.76 nm f=0.7166 =0.000 + 1A -> 5A 0.55055 + 1A -> 6A -0.44445 + 1B -> 5B 0.55046 + 1B -> 6B -0.44455 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 19.7130 eV 62.89 nm f=0.0000 =2.000 + 1A -> 7A 0.70593 + 1B -> 7B -0.70593 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 21.2685 eV 58.29 nm f=0.0000 =2.000 + 1A -> 8A 0.46906 + 1A -> 9A -0.52889 + 1B -> 8B -0.46909 + 1B -> 9B 0.52887 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 21.2685 eV 58.29 nm f=0.0000 =2.000 + 1A -> 8A -0.52889 + 1A -> 9A -0.46906 + 1B -> 8B 0.52887 + 1B -> 9B 0.46909 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 21.4394 eV 57.83 nm f=0.0000 =0.000 + 1A -> 7A -0.70583 + 1B -> 7B -0.70583 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 22.2691 eV 55.68 nm f=0.0000 =0.000 + 1A -> 8A -0.45800 + 1A -> 9A -0.53873 + 1B -> 8B -0.45797 + 1B -> 9B -0.53875 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:23:10 2021, MaxMem= 33554432 cpu: 11.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 17 2.551130 + Leave Link 108 at Tue Jan 19 19:23:10 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 1.350000( 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 Tue Jan 19 19:23:10 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 0.3919831175 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:23:11 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 Tue Jan 19 19:23:11 2021, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:23:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:23:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:23:11 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 R1 and R2 ints in memory in canonical form, NReq=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.09150929078240 + DIIS: error= 2.76D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.09150929078240 IErMin= 1 ErrMin= 2.76D-03 + ErrMax= 2.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-04 BMatP= 2.36D-04 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.528 Goal= None Shift= 0.000 + Gap= 1.528 Goal= None Shift= 0.000 + GapD= 1.528 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=8.94D-05 MaxDP=1.73D-03 OVMax= 7.09D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.09157647521036 Delta-E= -0.000067184428 Rises=F Damp=F + DIIS: error= 2.52D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.09157647521036 IErMin= 2 ErrMin= 2.52D-04 + ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 2.36D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 + Coeff-Com: 0.616D-01 0.938D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.614D-01 0.939D+00 + Gap= 0.275 Goal= None Shift= 0.000 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=1.38D-05 MaxDP=2.64D-04 DE=-6.72D-05 OVMax= 1.05D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.09157779005153 Delta-E= -0.000001314841 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.09157779005153 IErMin= 3 ErrMin= 2.71D-05 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 2.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.499D-02 0.513D-01 0.954D+00 + Coeff: -0.499D-02 0.513D-01 0.954D+00 + Gap= 0.275 Goal= None Shift= 0.000 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=9.58D-07 MaxDP=1.89D-05 DE=-1.31D-06 OVMax= 7.85D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.09157829556952 Delta-E= -0.000000505518 Rises=F Damp=F + DIIS: error= 3.38D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.09157829556952 IErMin= 1 ErrMin= 3.38D-06 + ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 3.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.275 Goal= None Shift= 0.000 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=9.58D-07 MaxDP=1.89D-05 DE=-5.06D-07 OVMax= 9.25D-07 + + Cycle 5 Pass 1 IDiag 1: + E= -1.09157829557902 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 7.08D-08 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.09157829557902 IErMin= 2 ErrMin= 7.08D-08 + ErrMax= 7.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 3.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.265D-01 0.103D+01 + Coeff: -0.265D-01 0.103D+01 + Gap= 0.275 Goal= None Shift= 0.000 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=3.15D-09 MaxDP=6.17D-08 DE=-9.51D-12 OVMax= 9.53D-08 + + SCF Done: E(UB3LYP) = -1.09157829558 A.U. after 5 cycles + NFock= 5 Conv=0.32D-08 -V/T= 2.3203 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.267851919087D-01 PE=-2.757125354597D+00 EE= 4.467787496352D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:23:12 2021, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.15530821D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.15530821D+02 + + Leave Link 801 at Tue Jan 19 19:23:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 2.589604719883210 + Root 2 : 8.591119709492016 + Root 3 : 11.513221833173430 + Root 4 : 13.275667071139120 + Root 5 : 13.394979560702140 + Root 6 : 14.344777753730710 + Root 7 : 14.344777753741070 + Root 8 : 15.580856392612660 + Root 9 : 16.894805488581360 + Root 10 : 16.894805488593400 + Root 11 : 19.251751201639140 + Root 12 : 20.931955874602940 + Root 13 : 20.931957952681680 + Root 14 : 21.039011410126770 + Root 15 : 21.957460404690290 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001219805508999 + Root 4 not converged, maximum delta is 0.001668738817847 + Root 5 not converged, maximum delta is 0.001252259141898 + Root 6 not converged, maximum delta is 0.070977683689153 + Root 7 not converged, maximum delta is 0.070977683689102 + Root 8 not converged, maximum delta is 0.001973989099268 + Root 9 not converged, maximum delta is 0.001249338036882 + Root 10 not converged, maximum delta is 0.001249338036898 + Root 11 not converged, maximum delta is 0.002337473143197 + Root 12 not converged, maximum delta is 0.375649151183296 + Root 13 not converged, maximum delta is 0.375630141419496 + Root 14 not converged, maximum delta is 0.003146871595252 + Root 15 not converged, maximum delta is 0.002232392554592 + Excitation Energies [eV] at current iteration: + Root 1 : 2.589454682094827 Change is -0.000150037788383 + Root 2 : 8.591057140292543 Change is -0.000062569199474 + Root 3 : 11.512836958089530 Change is -0.000384875083899 + Root 4 : 13.274990199984790 Change is -0.000676871154330 + Root 5 : 13.394421395231940 Change is -0.000558165470198 + Root 6 : 14.344599720550010 Change is -0.000178033180698 + Root 7 : 14.344599720560200 Change is -0.000178033180865 + Root 8 : 15.580159596105040 Change is -0.000696796507626 + Root 9 : 16.894426702658250 Change is -0.000378785923110 + Root 10 : 16.894426702670260 Change is -0.000378785923137 + Root 11 : 19.248874649015000 Change is -0.002876552624149 + Root 12 : 20.931367363655330 Change is -0.000588510947608 + Root 13 : 20.931367484604110 Change is -0.000590468077577 + Root 14 : 21.033802035965750 Change is -0.005209374161020 + Root 15 : 21.956732160900230 Change is -0.000728243790057 + Iteration 3 Dimension 86 NMult 60 NNew 26 + CISAX will form 26 AO SS matrices at one time. + NMat= 26 NSing= 26 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.295379508030664 + Root 7 not converged, maximum delta is 0.295379508030430 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.375728874270206 + Root 10 not converged, maximum delta is 0.375728874270179 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.459549939135391 + Root 13 not converged, maximum delta is 0.459553557098296 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 2.589454668639386 Change is -0.000000013455441 + Root 2 : 8.591057120912387 Change is -0.000000019380155 + Root 3 : 11.512836429703600 Change is -0.000000528385929 + Root 4 : 13.274990109147800 Change is -0.000000090836987 + Root 5 : 13.394421025033500 Change is -0.000000370198445 + Root 6 : 14.344599282424830 Change is -0.000000438125177 + Root 7 : 14.344599282430380 Change is -0.000000438129823 + Root 8 : 15.580157511169410 Change is -0.000002084935624 + Root 9 : 16.894426115463740 Change is -0.000000587194508 + Root 10 : 16.894426115468830 Change is -0.000000587201429 + Root 11 : 19.248874323800570 Change is -0.000000325214426 + Root 12 : 20.931366825394290 Change is -0.000000538261036 + Root 13 : 20.931366839834890 Change is -0.000000644769220 + Root 14 : 21.033801164927330 Change is -0.000000871038418 + Root 15 : 21.956731319237780 Change is -0.000000841662453 + Iteration 4 Dimension 92 NMult 86 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 0.229561115805666 + Root 7 not converged, maximum delta is 0.229561115805611 + Root 8 has converged. + New state 9 was old state 10 + Root 9 not converged, maximum delta is 0.246761319691044 + New state 10 was old state 9 + Root 10 not converged, maximum delta is 0.246761319690817 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.027951193013606 + Root 13 not converged, maximum delta is 0.027952121044399 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 2.589454668639100 Change is -0.000000000000286 + Root 2 : 8.591057120912502 Change is 0.000000000000115 + Root 3 : 11.512836429703550 Change is -0.000000000000050 + Root 4 : 13.274990109147680 Change is -0.000000000000124 + Root 5 : 13.394421025033540 Change is 0.000000000000036 + Root 6 : 14.344599281032550 Change is -0.000000001392275 + Root 7 : 14.344599281042190 Change is -0.000000001388188 + Root 8 : 15.580157511169320 Change is -0.000000000000091 + Root 9 : 16.894426114295560 Change is -0.000000001173275 + Root 10 : 16.894426114299660 Change is -0.000000001164079 + Root 11 : 19.248874323800550 Change is -0.000000000000021 + Root 12 : 20.931366823008720 Change is -0.000000002385570 + Root 13 : 20.931366823873680 Change is -0.000000015961210 + Root 14 : 21.033801164927370 Change is 0.000000000000036 + Root 15 : 21.956730995296180 Change is -0.000000323941594 + Iteration 5 Dimension 93 NMult 92 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 0.105169336056078 + Root 7 not converged, maximum delta is 0.105169336056279 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.048987072603582 + Root 10 not converged, maximum delta is 0.048987072603525 + Root 11 has converged. + New state 12 was old state 13 + Root 12 not converged, maximum delta is 0.134040736214967 + New state 13 was old state 12 + Root 13 not converged, maximum delta is 0.134041086336163 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 2.589454668642783 Change is 0.000000000003683 + Root 2 : 8.591057120912463 Change is -0.000000000000039 + Root 3 : 11.512836429703550 Change is 0.000000000000008 + Root 4 : 13.274990109147690 Change is 0.000000000000014 + Root 5 : 13.394421025033450 Change is -0.000000000000086 + Root 6 : 14.344599281033930 Change is 0.000000000001381 + Root 7 : 14.344599281041440 Change is -0.000000000000749 + Root 8 : 15.580157511169370 Change is 0.000000000000042 + Root 9 : 16.894426114296870 Change is 0.000000000001314 + Root 10 : 16.894426114298790 Change is -0.000000000000870 + Root 11 : 19.248874323800440 Change is -0.000000000000115 + Root 12 : 20.931366822972560 Change is -0.000000000901116 + Root 13 : 20.931366823007880 Change is -0.000000000000840 + Root 14 : 21.033801164927390 Change is 0.000000000000018 + Root 15 : 21.956730984015370 Change is -0.000000011280813 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.191 Y2= 0.191 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= 1.039 Y2= 0.039 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= 3 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= 2.000 S2= 2.000 + ExtSpn: IState= 4 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= 5 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= 6 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= 7 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= 8 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= 9 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= 0.000 S2= 0.000 + ExtSpn: IState= 10 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= 11 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= 12 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= 2.000 S2= 2.000 + ExtSpn: IState= 13 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.6710 2.7923 0.5877 + 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 0.2867 0.0822 0.0314 + 9 -0.9459 0.9204 0.0000 1.7420 0.7210 + 10 0.9204 0.9459 0.0000 1.7420 0.7210 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5241 0.2746 0.5799 + 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 -0.1717 0.0295 0.0343 + 9 0.4994 -0.4859 0.0000 0.4855 0.5213 + 10 -0.4859 -0.4994 0.0000 0.4855 0.5213 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.6198 0.6370 0.0000 + 10 0.6370 -0.6198 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.0843 -0.5108 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 -1.3369 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.8600 -0.8600 -0.7302 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 -0.4381 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.6370 -0.6198 + 10 0.0000 0.0000 0.0000 0.0000 -0.6198 -0.6370 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.3204 0.3204 -1.9969 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.3104 -0.2163 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 + 9 414.6336 -414.6336 0.0000 0.0000 + 10 -414.6336 414.6336 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8757 0.8757 0.5838 + 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 -0.0492 0.0492 0.0328 + 9 -0.4724 -0.4473 0.0000 0.9197 0.6131 + 10 -0.4473 -0.4724 0.0000 0.9197 0.6131 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 2.5895 eV 478.80 nm f=0.0000 =2.000 + 1A -> 2A -0.75414 + 1A -> 4A 0.15703 + 1B -> 2B 0.75414 + 1B -> 4B -0.15703 + 1A <- 2A -0.28991 + 1B <- 2B 0.28991 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.996417583359 + 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 8.5911 eV 144.32 nm f=0.5877 =0.000 + 1A -> 2A 0.70428 + 1A -> 4A 0.15190 + 1B -> 2B 0.70428 + 1B -> 4B 0.15190 + 1A <- 2A -0.13058 + 1B <- 2B -0.13058 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.5128 eV 107.69 nm f=0.0000 =2.000 + 1A -> 3A -0.70618 + 1B -> 3B 0.70618 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 13.2750 eV 93.40 nm f=0.0000 =0.000 + 1A -> 3A 0.70669 + 1B -> 3B 0.70669 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 13.3944 eV 92.56 nm f=0.0000 =2.000 + 1A -> 2A 0.12871 + 1A -> 4A 0.69532 + 1B -> 2B -0.12871 + 1B -> 4B -0.69532 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.3446 eV 86.43 nm f=0.0000 =2.000 + 1A -> 6A 0.70430 + 1B -> 5B -0.70433 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.3446 eV 86.43 nm f=0.0000 =2.000 + 1A -> 5A 0.70430 + 1B -> 6B -0.70433 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 15.5802 eV 79.58 nm f=0.0314 =0.000 + 1A -> 2A 0.16722 + 1A -> 4A -0.69293 + 1B -> 2B 0.16722 + 1B -> 4B -0.69293 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.8944 eV 73.39 nm f=0.7210 =0.000 + 1A -> 5A 0.65241 + 1A -> 6A -0.27384 + 1B -> 5B -0.27416 + 1B -> 6B 0.65228 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.8944 eV 73.39 nm f=0.7210 =0.000 + 1A -> 5A 0.27384 + 1A -> 6A 0.65241 + 1B -> 5B 0.65228 + 1B -> 6B 0.27416 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 19.2489 eV 64.41 nm f=0.0000 =2.000 + 1A -> 7A 0.70594 + 1B -> 7B -0.70594 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 20.9314 eV 59.23 nm f=0.0000 =2.000 + 1A -> 8A -0.31735 + 1A -> 9A -0.63171 + 1B -> 8B 0.31864 + 1B -> 9B 0.63107 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 20.9314 eV 59.23 nm f=0.0000 =2.000 + 1A -> 8A -0.63171 + 1A -> 9A 0.31735 + 1B -> 8B 0.63107 + 1B -> 9B -0.31864 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 21.0338 eV 58.95 nm f=0.0000 =0.000 + 1A -> 7A -0.70587 + 1B -> 7B -0.70587 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 21.9567 eV 56.47 nm f=0.0000 =0.000 + 1A -> 8A -0.62258 + 1A -> 9A -0.33524 + 1B -> 8B -0.62326 + 1B -> 9B -0.33398 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:23:24 2021, MaxMem= 33554432 cpu: 11.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 18 2.645617 + Leave Link 108 at Tue Jan 19 19:23:25 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 1.400000( 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 Tue Jan 19 19:23:25 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 0.3779837204 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:23:25 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= 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 Tue Jan 19 19:23:25 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:23:25 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:23:25 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:23:25 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 R1 and R2 ints in memory in canonical form, NReq=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.08300933591817 + DIIS: error= 2.61D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.08300933591817 IErMin= 1 ErrMin= 2.61D-03 + ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 2.00D-04 + IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.503 Goal= None Shift= 0.000 + Gap= 1.503 Goal= None Shift= 0.000 + GapD= 1.503 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=8.60D-05 MaxDP=1.70D-03 OVMax= 6.66D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.08306789506754 Delta-E= -0.000058559149 Rises=F Damp=F + DIIS: error= 2.27D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.08306789506754 IErMin= 2 ErrMin= 2.27D-04 + ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 2.00D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 + Coeff-Com: 0.599D-01 0.940D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.598D-01 0.940D+00 + Gap= 0.261 Goal= None Shift= 0.000 + Gap= 0.261 Goal= None Shift= 0.000 + RMSDP=1.30D-05 MaxDP=2.51D-04 DE=-5.86D-05 OVMax= 9.51D-04 + + Cycle 3 Pass 0 IDiag 1: + E= -1.08306896427788 Delta-E= -0.000001069210 Rises=F Damp=F + DIIS: error= 2.36D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.08306896427788 IErMin= 3 ErrMin= 2.36D-05 + ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 1.82D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.477D-02 0.488D-01 0.956D+00 + Coeff: -0.477D-02 0.488D-01 0.956D+00 + Gap= 0.261 Goal= None Shift= 0.000 + Gap= 0.261 Goal= None Shift= 0.000 + RMSDP=8.54D-07 MaxDP=1.73D-05 DE=-1.07D-06 OVMax= 6.87D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.08306904375081 Delta-E= -0.000000079473 Rises=F Damp=F + DIIS: error= 6.23D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.08306904375081 IErMin= 1 ErrMin= 6.23D-06 + ErrMax= 6.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-10 BMatP= 8.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.261 Goal= None Shift= 0.000 + Gap= 0.261 Goal= None Shift= 0.000 + RMSDP=8.54D-07 MaxDP=1.73D-05 DE=-7.95D-08 OVMax= 1.61D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.08306904377472 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 1.41D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.08306904377472 IErMin= 2 ErrMin= 1.41D-07 + ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-13 BMatP= 8.18D-10 + 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= 0.261 Goal= None Shift= 0.000 + Gap= 0.261 Goal= None Shift= 0.000 + RMSDP=4.17D-09 MaxDP=4.85D-08 DE=-2.39D-11 OVMax= 1.68D-07 + + SCF Done: E(UB3LYP) = -1.08306904377 A.U. after 5 cycles + NFock= 5 Conv=0.42D-08 -V/T= 2.3270 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.161847220603D-01 PE=-2.714217200882D+00 EE= 4.369797146258D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:23:26 2021, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.14730798D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.14730798D+02 + + Leave Link 801 at Tue Jan 19 19:23:26 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 4 was old state 5 + New state 5 was old state 4 + Excitation Energies [eV] at current iteration: + Root 1 : 1.987805585517608 + Root 2 : 8.327281238920127 + Root 3 : 11.442984586977910 + Root 4 : 13.185415976960910 + Root 5 : 13.189433569320170 + Root 6 : 14.244295929746030 + Root 7 : 14.244295929756460 + Root 8 : 15.281759359499970 + Root 9 : 16.760966664904760 + Root 10 : 16.760966664916080 + Root 11 : 18.799218691009650 + Root 12 : 20.608075534029900 + Root 13 : 20.608083239283890 + Root 14 : 20.642670578534720 + Root 15 : 21.657325877346580 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001273869597701 + Root 4 not converged, maximum delta is 0.001392331625997 + Root 5 not converged, maximum delta is 0.001712946248157 + Root 6 not converged, maximum delta is 0.273077904097272 + Root 7 not converged, maximum delta is 0.273077904097196 + Root 8 not converged, maximum delta is 0.001725155435380 + Root 9 not converged, maximum delta is 0.100267608448512 + Root 10 not converged, maximum delta is 0.100267608448478 + Root 11 not converged, maximum delta is 0.002407040127265 + New state 12 was old state 13 + Root 12 not converged, maximum delta is 0.004817810775801 + New state 13 was old state 12 + Root 13 not converged, maximum delta is 0.004817372952793 + Root 14 not converged, maximum delta is 0.003197813252544 + Root 15 not converged, maximum delta is 0.001955893686495 + Excitation Energies [eV] at current iteration: + Root 1 : 1.987668015486598 Change is -0.000137570031009 + Root 2 : 8.327212554089837 Change is -0.000068684830290 + Root 3 : 11.442603209328190 Change is -0.000381377649723 + Root 4 : 13.185050446636340 Change is -0.000365530324574 + Root 5 : 13.188766228601340 Change is -0.000667340718831 + Root 6 : 14.244096197041030 Change is -0.000199732704997 + Root 7 : 14.244096197048440 Change is -0.000199732708015 + Root 8 : 15.281302542860510 Change is -0.000456816639458 + Root 9 : 16.760570447110830 Change is -0.000396217793938 + Root 10 : 16.760570447121800 Change is -0.000396217794280 + Root 11 : 18.796868148253960 Change is -0.002350542755698 + Root 12 : 20.607481870406480 Change is -0.000601368877408 + Root 13 : 20.607481916160150 Change is -0.000593617869744 + Root 14 : 20.638645005737960 Change is -0.004025572796757 + Root 15 : 21.656656014838240 Change is -0.000669862508343 + Iteration 3 Dimension 86 NMult 60 NNew 26 + CISAX will form 26 AO SS matrices at one time. + NMat= 26 NSing= 26 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.496823857898651 + Root 7 not converged, maximum delta is 0.496823857898525 + Root 8 has converged. + New state 9 was old state 10 + Root 9 not converged, maximum delta is 0.435177032549843 + New state 10 was old state 9 + Root 10 not converged, maximum delta is 0.435177032549800 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.111097365349168 + Root 13 not converged, maximum delta is 0.111096272979559 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 1.987667982886539 Change is -0.000000032600060 + Root 2 : 8.327212540015031 Change is -0.000000014074806 + Root 3 : 11.442602812695220 Change is -0.000000396632970 + Root 4 : 13.185050116557530 Change is -0.000000330078811 + Root 5 : 13.188766094089190 Change is -0.000000134512150 + Root 6 : 14.244096086728740 Change is -0.000000110312292 + Root 7 : 14.244096086737360 Change is -0.000000110311084 + Root 8 : 15.281301143529900 Change is -0.000001399330607 + Root 9 : 16.760568245849030 Change is -0.000002201272771 + Root 10 : 16.760568245850910 Change is -0.000002201259923 + Root 11 : 18.796867765668100 Change is -0.000000382585856 + Root 12 : 20.607481458964430 Change is -0.000000411442049 + Root 13 : 20.607481471413630 Change is -0.000000444746524 + Root 14 : 20.638644385006540 Change is -0.000000620731423 + Root 15 : 21.656654988691410 Change is -0.000001026146829 + Iteration 4 Dimension 88 NMult 86 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + DSYEVD-2 returned Info= 177 IAlg= 4 N= 88 NDim= 88 NE2= 275984 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 0.219854206166328 + Root 7 not converged, maximum delta is 0.219854206166269 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.431873533247272 + Root 10 not converged, maximum delta is 0.431873533247278 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.032646187105229 + Root 13 not converged, maximum delta is 0.032648201322188 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 1.987667982885754 Change is -0.000000000000784 + Root 2 : 8.327212540015530 Change is 0.000000000000500 + Root 3 : 11.442602812695320 Change is 0.000000000000107 + Root 4 : 13.185050116557510 Change is -0.000000000000021 + Root 5 : 13.188766094089180 Change is -0.000000000000015 + Root 6 : 14.244096086727940 Change is -0.000000000000801 + Root 7 : 14.244096086738260 Change is 0.000000000000900 + Root 8 : 15.281301143529960 Change is 0.000000000000057 + Root 9 : 16.760568245844250 Change is -0.000000000004776 + Root 10 : 16.760568245855640 Change is 0.000000000004731 + Root 11 : 18.796867765668070 Change is -0.000000000000030 + Root 12 : 20.607481458422570 Change is -0.000000000541859 + Root 13 : 20.607481459126040 Change is -0.000000012287588 + Root 14 : 20.638644385006530 Change is -0.000000000000009 + Root 15 : 21.656654451522990 Change is -0.000000537168420 + Iteration 5 Dimension 91 NMult 88 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 0.427056223814529 + Root 7 not converged, maximum delta is 0.427056223814449 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.110559214006374 + Root 10 not converged, maximum delta is 0.110559214006368 + Root 11 has converged. + Root 12 not converged, maximum delta is 0.101090491497616 + Root 13 not converged, maximum delta is 0.101090519288821 + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 1.987667982887366 Change is 0.000000000001611 + Root 2 : 8.327212540014104 Change is -0.000000000001427 + Root 3 : 11.442602812695220 Change is -0.000000000000100 + Root 4 : 13.185050116557520 Change is 0.000000000000015 + Root 5 : 13.188766094089230 Change is 0.000000000000057 + Root 6 : 14.244096086731240 Change is 0.000000000003299 + Root 7 : 14.244096086734720 Change is -0.000000000003538 + Root 8 : 15.281301143529900 Change is -0.000000000000057 + Root 9 : 16.760568245365530 Change is -0.000000000478719 + Root 10 : 16.760568245376090 Change is -0.000000000479544 + Root 11 : 18.796867765668050 Change is -0.000000000000015 + Root 12 : 20.607481458420280 Change is -0.000000000002296 + Root 13 : 20.607481458463650 Change is -0.000000000662394 + Root 14 : 20.638644385006510 Change is -0.000000000000024 + Root 15 : 21.656654450983050 Change is -0.000000000539932 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.300 Y2= 0.300 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= 1.046 Y2= 0.046 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= 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= 1.005 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=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 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= 1.002 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= 8 X2= 1.019 Y2= 0.019 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= 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=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 11 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= 12 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= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.7018 2.8960 0.5908 + 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 0.2444 0.0597 0.0224 + 9 -1.2722 0.3840 0.0000 1.7658 0.7251 + 10 0.3840 1.2722 0.0000 1.7658 0.7251 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5172 0.2675 0.5828 + 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 -0.1453 0.0211 0.0251 + 9 0.6631 -0.2001 0.0000 0.4797 0.5192 + 10 -0.2001 -0.6631 0.0000 0.4797 0.5192 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.2648 0.8771 0.0000 + 10 0.8771 -0.2648 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.0898 -0.5439 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 -1.3684 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 -0.8677 -0.8677 -0.7351 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 -0.3845 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.8771 -0.2648 + 10 0.0000 0.0000 0.0000 0.0000 -0.2648 -0.8771 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.3101 0.3101 -2.0295 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.3221 -0.2183 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 + 9 238.1820 -238.1820 0.0000 0.0000 + 10 -238.1820 238.1820 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8802 0.8802 0.5868 + 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 -0.0355 0.0355 0.0237 + 9 -0.8435 -0.0769 0.0000 0.9204 0.6136 + 10 -0.0769 -0.8435 0.0000 0.9204 0.6136 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 1.9877 eV 623.77 nm f=0.0000 =2.000 + 1A -> 2A -0.78835 + 1A -> 4A 0.16292 + 1B -> 2B 0.78835 + 1B -> 4B -0.16292 + 1A <- 2A -0.36817 + 1A <- 4A 0.11441 + 1B <- 2B 0.36817 + 1B <- 4B -0.11441 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.01002358629 + 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 8.3272 eV 148.89 nm f=0.5908 =0.000 + 1A -> 2A 0.70683 + 1A -> 4A 0.15041 + 1B -> 2B 0.70683 + 1B -> 4B 0.15041 + 1A <- 2A -0.14185 + 1B <- 2B -0.14185 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.4426 eV 108.35 nm f=0.0000 =2.000 + 1A -> 3A -0.70622 + 1B -> 3B 0.70622 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 13.1851 eV 94.03 nm f=0.0000 =2.000 + 1A -> 2A 0.12396 + 1A -> 4A 0.69626 + 1B -> 2B -0.12396 + 1B -> 4B -0.69626 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 13.1888 eV 94.01 nm f=0.0000 =0.000 + 1A -> 3A 0.70666 + 1B -> 3B 0.70666 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.2441 eV 87.04 nm f=0.0000 =2.000 + 1A -> 5A 0.41675 + 1A -> 6A -0.57162 + 1B -> 5B -0.41623 + 1B -> 6B 0.57199 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.2441 eV 87.04 nm f=0.0000 =2.000 + 1A -> 5A 0.57162 + 1A -> 6A 0.41675 + 1B -> 5B -0.57199 + 1B -> 6B -0.41623 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 15.2813 eV 81.13 nm f=0.0224 =0.000 + 1A -> 2A 0.16715 + 1A -> 4A -0.69327 + 1B -> 2B 0.16715 + 1B -> 4B -0.69327 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.7606 eV 73.97 nm f=0.7251 =0.000 + 1A -> 6A -0.70328 + 1B -> 6B -0.70335 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.7606 eV 73.97 nm f=0.7251 =0.000 + 1A -> 5A 0.70328 + 1B -> 5B 0.70335 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 18.7969 eV 65.96 nm f=0.0000 =2.000 + 1A -> 7A 0.70596 + 1B -> 7B -0.70596 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 20.6075 eV 60.16 nm f=0.0000 =2.000 + 1A -> 8A 0.23856 + 1A -> 9A -0.66549 + 1B -> 8B -0.23796 + 1B -> 9B 0.66571 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 20.6075 eV 60.16 nm f=0.0000 =2.000 + 1A -> 8A -0.66549 + 1A -> 9A -0.23856 + 1B -> 8B 0.66571 + 1B -> 9B 0.23796 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 20.6386 eV 60.07 nm f=0.0000 =0.000 + 1A -> 7A -0.70590 + 1B -> 7B -0.70590 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 21.6567 eV 57.25 nm f=0.0000 =0.000 + 1A -> 9A -0.70307 + 1B -> 9B -0.70300 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:23:39 2021, MaxMem= 33554432 cpu: 12.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 19 2.740103 + Leave Link 108 at Tue Jan 19 19:23:39 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 Tue Jan 19 19:23:39 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:23:39 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= 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 Tue Jan 19 19:23:39 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:23:39 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:23:39 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:23:40 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 R1 and R2 ints in memory in canonical form, NReq=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.07474037797758 + DIIS: error= 2.46D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.07474037797758 IErMin= 1 ErrMin= 2.46D-03 + ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 1.69D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.488 Goal= None Shift= 0.000 + Gap= 1.488 Goal= None Shift= 0.000 + GapD= 1.488 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=8.26D-05 MaxDP=1.67D-03 OVMax= 6.25D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.07479144752386 Delta-E= -0.000051069546 Rises=F Damp=F + DIIS: error= 2.03D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.07479144752386 IErMin= 2 ErrMin= 2.03D-04 + ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 1.69D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 + Coeff-Com: 0.585D-01 0.941D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.584D-01 0.942D+00 + Gap= 0.248 Goal= None Shift= 0.000 + Gap= 0.248 Goal= None Shift= 0.000 + RMSDP=1.22D-05 MaxDP=2.37D-04 DE=-5.11D-05 OVMax= 8.63D-04 + + Cycle 3 Pass 0 IDiag 1: + E= -1.07479231745137 Delta-E= -0.000000869928 Rises=F Damp=F + DIIS: error= 2.05D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.07479231745137 IErMin= 3 ErrMin= 2.05D-05 + ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.45D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.456D-02 0.460D-01 0.959D+00 + Coeff: -0.456D-02 0.460D-01 0.959D+00 + Gap= 0.248 Goal= None Shift= 0.000 + Gap= 0.248 Goal= None Shift= 0.000 + RMSDP=7.58D-07 MaxDP=1.56D-05 DE=-8.70D-07 OVMax= 5.99D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.07479213615830 Delta-E= 0.000000181293 Rises=F Damp=F + DIIS: error= 4.92D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.07479213615830 IErMin= 1 ErrMin= 4.92D-06 + ErrMax= 4.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-10 BMatP= 6.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.248 Goal= None Shift= 0.000 + Gap= 0.248 Goal= None Shift= 0.000 + RMSDP=7.58D-07 MaxDP=1.56D-05 DE= 1.81D-07 OVMax= 2.24D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.07479213618286 Delta-E= -0.000000000025 Rises=F Damp=F + DIIS: error= 1.15D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.07479213618286 IErMin= 2 ErrMin= 1.15D-07 + ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-13 BMatP= 6.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.243D-01 0.102D+01 + Coeff: -0.243D-01 0.102D+01 + Gap= 0.248 Goal= None Shift= 0.000 + Gap= 0.248 Goal= None Shift= 0.000 + RMSDP=3.92D-09 MaxDP=4.37D-08 DE=-2.46D-11 OVMax= 2.53D-07 + + SCF Done: E(UB3LYP) = -1.07479213618 A.U. after 5 cycles + NFock= 5 Conv=0.39D-08 -V/T= 2.3319 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.069642118709D-01 PE=-2.674279916168D+00 EE= 4.275737690864D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:23:41 2021, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.13982997D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13982997D+02 + + Leave Link 801 at Tue Jan 19 19:23:41 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 12 was old state 14 + New state 13 was old state 12 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : 1.284833875820186 + Root 2 : 8.071385250667333 + Root 3 : 11.378642877001440 + Root 4 : 12.992191234047380 + Root 5 : 13.108512333290850 + Root 6 : 14.155984109842740 + Root 7 : 14.155984109852660 + Root 8 : 15.005828412740050 + Root 9 : 16.638034920150740 + Root 10 : 16.638034920162720 + Root 11 : 18.362155731295190 + Root 12 : 20.261078173869490 + Root 13 : 20.296813473652790 + Root 14 : 20.296813498977020 + Root 15 : 21.368886815402920 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001531056601779 + Root 5 not converged, maximum delta is 0.001747247227782 + Root 6 not converged, maximum delta is 0.180930067552178 + Root 7 not converged, maximum delta is 0.180930067552160 + Root 8 not converged, maximum delta is 0.001465785380271 + Root 9 not converged, maximum delta is 0.001585394703430 + Root 10 not converged, maximum delta is 0.001585394703431 + Root 11 not converged, maximum delta is 0.002638787171101 + Root 12 not converged, maximum delta is 0.003388725081217 + Root 13 not converged, maximum delta is 0.199857933246246 + Root 14 not converged, maximum delta is 0.199809105736731 + Root 15 not converged, maximum delta is 0.001697190607895 + Excitation Energies [eV] at current iteration: + Root 1 : 1.284661886148601 Change is -0.000171989671584 + Root 2 : 8.071265657100868 Change is -0.000119593566465 + Root 3 : 11.378278898526220 Change is -0.000363978475222 + Root 4 : 12.991821513573330 Change is -0.000369720474050 + Root 5 : 13.107870995982210 Change is -0.000641337308641 + Root 6 : 14.155720838700020 Change is -0.000263271142720 + Root 7 : 14.155720838707920 Change is -0.000263271144738 + Root 8 : 15.005423963853040 Change is -0.000404448887007 + Root 9 : 16.637584142281830 Change is -0.000450777868910 + Root 10 : 16.637584142293700 Change is -0.000450777869021 + Root 11 : 18.360280223997160 Change is -0.001875507298029 + Root 12 : 20.257951205167070 Change is -0.003126968702418 + Root 13 : 20.296250862141250 Change is -0.000562611511542 + Root 14 : 20.296250872752290 Change is -0.000562626224723 + Root 15 : 21.368255630011130 Change is -0.000631185391786 + Iteration 3 Dimension 84 NMult 60 NNew 24 + CISAX will form 24 AO SS matrices at one time. + NMat= 24 NSing= 24 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.027039424080900 + Root 7 not converged, maximum delta is 0.027039424080949 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.059410303587215 + Root 10 not converged, maximum delta is 0.059410303587259 + Root 11 has converged. + Root 12 has converged. + Root 13 not converged, maximum delta is 0.306117898078718 + Root 14 not converged, maximum delta is 0.306136378855253 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 1.284661825784537 Change is -0.000000060364065 + Root 2 : 8.071265613792583 Change is -0.000000043308284 + Root 3 : 11.378278503699140 Change is -0.000000394827069 + Root 4 : 12.991821288581220 Change is -0.000000224992104 + Root 5 : 13.107870758100250 Change is -0.000000237881962 + Root 6 : 14.155720063252280 Change is -0.000000775447742 + Root 7 : 14.155720063260690 Change is -0.000000775447234 + Root 8 : 15.005422830604670 Change is -0.000001133248370 + Root 9 : 16.637581522372580 Change is -0.000002619909243 + Root 10 : 16.637581522384530 Change is -0.000002619909173 + Root 11 : 18.360279446938800 Change is -0.000000777058362 + Root 12 : 20.257950760708630 Change is -0.000000444458437 + Root 13 : 20.296250264092810 Change is -0.000000598048437 + Root 14 : 20.296250300747050 Change is -0.000000572005242 + Root 15 : 21.368254791999330 Change is -0.000000838011804 + Iteration 4 Dimension 87 NMult 84 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 0.363813749016369 + Root 7 not converged, maximum delta is 0.363813749016375 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.130057664367340 + Root 10 not converged, maximum delta is 0.130057664367367 + Root 11 has converged. + Root 12 has converged. + Root 13 not converged, maximum delta is 0.411409118058431 + Root 14 not converged, maximum delta is 0.411423589707498 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 1.284661825786840 Change is 0.000000000002304 + Root 2 : 8.071265613792828 Change is 0.000000000000245 + Root 3 : 11.378278503698860 Change is -0.000000000000289 + Root 4 : 12.991821288581060 Change is -0.000000000000159 + Root 5 : 13.107870758100250 Change is 0.000000000000006 + Root 6 : 14.155720059706860 Change is -0.000000003545414 + Root 7 : 14.155720059714860 Change is -0.000000003545830 + Root 8 : 15.005422830604620 Change is -0.000000000000057 + Root 9 : 16.637581522372580 Change is -0.000000000000006 + Root 10 : 16.637581522384000 Change is -0.000000000000529 + Root 11 : 18.360279446938830 Change is 0.000000000000033 + Root 12 : 20.257950760708680 Change is 0.000000000000048 + Root 13 : 20.296250264083300 Change is -0.000000000009510 + Root 14 : 20.296250264108860 Change is -0.000000036638186 + Root 15 : 21.368254736892150 Change is -0.000000055107178 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.594 Y2= 0.594 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= 2 X2= 1.053 Y2= 0.053 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= 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= 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= 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= 1.002 Y2= 0.002 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= 1.002 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= 8 X2= 1.019 Y2= 0.019 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= 9 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= 0.000 S2= 0.000 + ExtSpn: IState= 10 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= 11 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 + ExtSpn: IState= 12 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= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.7302 2.9936 0.5920 + 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 0.2024 0.0410 0.0151 + 9 -1.3371 -0.0174 0.0000 1.7881 0.7289 + 10 -0.0174 1.3371 0.0000 1.7881 0.7289 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5096 0.2597 0.5837 + 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 -0.1203 0.0145 0.0175 + 9 0.6885 0.0090 0.0000 0.4741 0.5169 + 10 0.0090 -0.6885 0.0000 0.4741 0.5169 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 -0.0123 0.9433 0.0000 + 10 0.9433 0.0123 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.0952 -0.5774 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 -1.3964 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 -0.8746 -0.8746 -0.7397 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 -0.3295 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.9433 0.0123 + 10 0.0000 0.0000 0.0000 0.0000 0.0123 -0.9433 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.2992 0.2992 -2.0618 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.3340 -0.2201 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 -11.6077 11.6077 0.0000 0.0000 + 10 11.6077 -11.6077 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8817 0.8817 0.5878 + 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 -0.0243 0.0243 0.0162 + 9 -0.9206 -0.0002 0.0000 0.9207 0.6138 + 10 -0.0002 -0.9206 0.0000 0.9207 0.6138 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym 1.2847 eV 965.11 nm f=0.0000 =2.000 + 1A -> 2A -0.87231 + 1A -> 4A 0.18215 + 1B -> 2B 0.87231 + 1B -> 4B -0.18215 + 1A <- 2A -0.52327 + 1A <- 4A 0.14438 + 1B <- 2B 0.52327 + 1B <- 4B -0.14438 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.02758168072 + 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 8.0713 eV 153.61 nm f=0.5920 =0.000 + 1A -> 2A 0.70973 + 1A -> 4A 0.14830 + 1B -> 2B 0.70973 + 1B -> 4B 0.14830 + 1A <- 2A -0.15341 + 1B <- 2B -0.15341 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.3783 eV 108.97 nm f=0.0000 =2.000 + 1A -> 3A -0.70625 + 1B -> 3B 0.70625 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 12.9918 eV 95.43 nm f=0.0000 =2.000 + 1A -> 2A 0.11950 + 1A -> 4A 0.69711 + 1B -> 2B -0.11950 + 1B -> 4B -0.69711 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 13.1079 eV 94.59 nm f=0.0000 =0.000 + 1A -> 3A 0.70662 + 1B -> 3B 0.70662 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.1557 eV 87.59 nm f=0.0000 =2.000 + 1A -> 5A -0.17062 + 1A -> 6A -0.68654 + 1B -> 5B 0.17035 + 1B -> 6B 0.68661 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.1557 eV 87.59 nm f=0.0000 =2.000 + 1A -> 5A 0.68654 + 1A -> 6A -0.17062 + 1B -> 5B -0.68661 + 1B -> 6B 0.17035 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 15.0054 eV 82.63 nm f=0.0151 =0.000 + 1A -> 2A 0.16647 + 1A -> 4A -0.69374 + 1B -> 2B 0.16647 + 1B -> 4B -0.69374 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.6376 eV 74.52 nm f=0.7289 =0.000 + 1A -> 5A -0.47818 + 1A -> 6A -0.52150 + 1B -> 5B -0.47797 + 1B -> 6B -0.52169 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.6376 eV 74.52 nm f=0.7289 =0.000 + 1A -> 5A 0.52150 + 1A -> 6A -0.47818 + 1B -> 5B 0.52169 + 1B -> 6B -0.47797 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 18.3603 eV 67.53 nm f=0.0000 =2.000 + 1A -> 7A 0.70600 + 1B -> 7B -0.70600 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 20.2580 eV 61.20 nm f=0.0000 =0.000 + 1A -> 7A -0.70593 + 1B -> 7B -0.70593 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 20.2963 eV 61.09 nm f=0.0000 =2.000 + 1A -> 8A 0.70064 + 1B -> 9B -0.70071 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 20.2963 eV 61.09 nm f=0.0000 =2.000 + 1A -> 9A -0.70064 + 1B -> 8B 0.70072 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 21.3683 eV 58.02 nm f=0.0000 =0.000 + 1A -> 8A 0.25187 + 1A -> 9A -0.66072 + 1B -> 8B -0.66052 + 1B -> 9B 0.25239 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:23:53 2021, MaxMem= 33554432 cpu: 10.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 20 2.834589 + Leave Link 108 at Tue Jan 19 19:23:53 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 1.500000( 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 Tue Jan 19 19:23:53 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 0.3527848057 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:23:53 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= 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 Tue Jan 19 19:23:53 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:23:53 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:23:53 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:23:54 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 R1 and R2 ints in memory in canonical form, NReq=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.06672301654377 + DIIS: error= 2.31D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.06672301654377 IErMin= 1 ErrMin= 2.31D-03 + ErrMax= 2.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 1.44D-04 + IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-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=7.93D-05 MaxDP=1.64D-03 OVMax= 5.87D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.06676759754535 Delta-E= -0.000044581002 Rises=F Damp=F + DIIS: error= 1.82D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.06676759754535 IErMin= 2 ErrMin= 1.82D-04 + ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 1.44D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 + Coeff-Com: 0.574D-01 0.943D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.573D-01 0.943D+00 + Gap= 0.235 Goal= None Shift= 0.000 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=1.15D-05 MaxDP=2.24D-04 DE=-4.46D-05 OVMax= 7.82D-04 + + Cycle 3 Pass 0 IDiag 1: + E= -1.06676830621871 Delta-E= -0.000000708673 Rises=F Damp=F + DIIS: error= 1.77D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.06676830621871 IErMin= 3 ErrMin= 1.77D-05 + ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-09 BMatP= 1.15D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.436D-02 0.429D-01 0.961D+00 + Coeff: -0.436D-02 0.429D-01 0.961D+00 + Gap= 0.235 Goal= None Shift= 0.000 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=6.67D-07 MaxDP=1.40D-05 DE=-7.09D-07 OVMax= 5.19D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.06676863858786 Delta-E= -0.000000332369 Rises=F Damp=F + DIIS: error= 2.71D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.06676863858786 IErMin= 1 ErrMin= 2.71D-06 + ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 2.69D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.235 Goal= None Shift= 0.000 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=6.67D-07 MaxDP=1.40D-05 DE=-3.32D-07 OVMax= 2.35D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.06676863860463 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 1.07D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.06676863860463 IErMin= 2 ErrMin= 1.07D-07 + ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-13 BMatP= 2.69D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.333D-01 0.103D+01 + Coeff: -0.333D-01 0.103D+01 + Gap= 0.235 Goal= None Shift= 0.000 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=4.02D-09 MaxDP=6.35D-08 DE=-1.68D-11 OVMax= 2.14D-07 + + SCF Done: E(UB3LYP) = -1.06676863860 A.U. after 5 cycles + NFock= 5 Conv=0.40D-08 -V/T= 2.3351 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.989974243724D-01 PE=-2.637089913782D+00 EE= 4.185390450788D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:23:55 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.13311120D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13311120D+02 + + Leave Link 801 at Tue Jan 19 19:23:55 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -0.504727050522650 + Root 2 : 7.823262346870163 + Root 3 : 11.319647687546130 + Root 4 : 12.813740519461190 + Root 5 : 13.032529690405990 + Root 6 : 14.078853132974280 + Root 7 : 14.078853132986330 + Root 8 : 14.751475523080180 + Root 9 : 16.525180815650090 + Root 10 : 16.525180815663170 + Root 11 : 17.942804800796580 + Root 12 : 19.896829240920700 + Root 13 : 19.997714840245000 + Root 14 : 19.997714844904760 + Root 15 : 21.091727213931890 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001372512204111 + Root 4 not converged, maximum delta is 0.001654211684651 + Root 5 not converged, maximum delta is 0.001770386359892 + Root 6 not converged, maximum delta is 0.060958004639795 + Root 7 not converged, maximum delta is 0.060958004639640 + Root 8 not converged, maximum delta is 0.001415242781758 + Root 9 not converged, maximum delta is 0.003377914239249 + Root 10 not converged, maximum delta is 0.003377914239132 + Root 11 not converged, maximum delta is 0.002728880583573 + Root 12 not converged, maximum delta is 0.003674814689743 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.251951859147458 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.251943017104632 + Root 15 not converged, maximum delta is 0.001434481529232 + Excitation Energies [eV] at current iteration: + Root 1 : -0.505097137274103 Change is -0.000370086751453 + Root 2 : 7.823131769031913 Change is -0.000130577838249 + Root 3 : 11.319281516780900 Change is -0.000366170765233 + Root 4 : 12.813348888960470 Change is -0.000391630500718 + Root 5 : 13.031850544071110 Change is -0.000679146334876 + Root 6 : 14.078605591216790 Change is -0.000247541757481 + Root 7 : 14.078605591228690 Change is -0.000247541757638 + Root 8 : 14.751117751222810 Change is -0.000357771857362 + Root 9 : 16.524842278580870 Change is -0.000338537069209 + Root 10 : 16.524842278593890 Change is -0.000338537069278 + Root 11 : 17.941157095682700 Change is -0.001647705113880 + Root 12 : 19.894093246914980 Change is -0.002735994005718 + Root 13 : 19.997300286022200 Change is -0.000414558882558 + Root 14 : 19.997300303434540 Change is -0.000414536810469 + Root 15 : 21.091147429307190 Change is -0.000579784624701 + Iteration 3 Dimension 86 NMult 60 NNew 26 + CISAX will form 26 AO SS matrices at one time. + NMat= 26 NSing= 26 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.375728984618202 + Root 7 not converged, maximum delta is 0.375728984618058 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.366419671938608 + Root 10 not converged, maximum delta is 0.366419671938700 + Root 11 has converged. + Root 12 has converged. + Root 13 not converged, maximum delta is 0.044441768152116 + Root 14 not converged, maximum delta is 0.044440728498686 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -0.505096886275240 Change is 0.000000250998863 + Root 2 : 7.823131723321304 Change is -0.000000045710609 + Root 3 : 11.319281466994390 Change is -0.000000049786509 + Root 4 : 12.813348724808340 Change is -0.000000164152134 + Root 5 : 13.031850293077130 Change is -0.000000250993974 + Root 6 : 14.078605403815510 Change is -0.000000187401280 + Root 7 : 14.078605403821800 Change is -0.000000187406887 + Root 8 : 14.751117072951350 Change is -0.000000678271463 + Root 9 : 16.524840641145470 Change is -0.000001637435404 + Root 10 : 16.524840641148900 Change is -0.000001637444987 + Root 11 : 17.941156404255970 Change is -0.000000691426732 + Root 12 : 19.894092664202310 Change is -0.000000582712668 + Root 13 : 19.997299686419850 Change is -0.000000599602352 + Root 14 : 19.997299686684940 Change is -0.000000616749595 + Root 15 : 21.091146924125950 Change is -0.000000505181241 + Iteration 4 Dimension 87 NMult 86 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 0.350179869345547 + New state 7 was old state 6 + Root 7 not converged, maximum delta is 0.350179869345730 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.161900132993003 + Root 10 not converged, maximum delta is 0.161900132993033 + Root 11 has converged. + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.138082307601685 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.138082209851739 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -0.505096886298839 Change is -0.000000000023600 + Root 2 : 7.823131723321841 Change is 0.000000000000536 + Root 3 : 11.319281466994300 Change is -0.000000000000095 + Root 4 : 12.813348724808320 Change is -0.000000000000020 + Root 5 : 13.031850293076880 Change is -0.000000000000252 + Root 6 : 14.078605403815600 Change is -0.000000000006199 + Root 7 : 14.078605403821770 Change is 0.000000000006260 + Root 8 : 14.751117072950950 Change is -0.000000000000402 + Root 9 : 16.524840641142090 Change is -0.000000000003384 + Root 10 : 16.524840641152270 Change is 0.000000000003368 + Root 11 : 17.941156404255890 Change is -0.000000000000076 + Root 12 : 19.894092664202230 Change is -0.000000000000079 + Root 13 : 19.997299686294720 Change is -0.000000000390223 + Root 14 : 19.997299686422620 Change is 0.000000000002770 + Root 15 : 21.091146755884960 Change is -0.000000168240990 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 2.989 Y2= 1.989 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= 1.060 Y2= 0.060 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= 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=-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= 1.002 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= 6 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= 2.000 S2= 2.000 + ExtSpn: IState= 7 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= 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=-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= 1.001 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= 11 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= 12 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= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-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 1.7564 3.0850 0.5913 + 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 0.1610 0.0259 0.0094 + 9 -1.2163 0.5742 0.0000 1.8090 0.7324 + 10 0.5742 1.2163 0.0000 1.8090 0.7324 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5013 0.2513 0.5828 + 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 0.0093 0.0114 + 9 0.6191 -0.2922 0.0000 0.4687 0.5145 + 10 -0.2922 -0.6191 0.0000 0.4687 0.5145 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.4142 0.8774 0.0000 + 10 0.8774 -0.4142 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1009 -0.6113 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 -1.4211 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 -0.8808 -0.8808 -0.7441 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 -0.2735 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.8774 -0.4142 + 10 0.0000 0.0000 0.0000 0.0000 -0.4142 -0.8774 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.2878 0.2878 -2.0940 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.3459 -0.2221 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 + 9 356.2594 -356.2595 0.0000 0.0000 + 10 -356.2595 356.2594 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8806 0.8806 0.5870 + 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 -0.0155 0.0155 0.0104 + 9 -0.7530 -0.1678 0.0000 0.9208 0.6139 + 10 -0.1678 -0.7530 0.0000 0.9208 0.6139 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -0.5051 eV -2454.66 nm f=-0.0000 =2.000 + 1A -> 2A -1.19227 + 1A -> 4A 0.25820 + 1B -> 2B 1.19227 + 1B -> 4B -0.25820 + 1A <- 2A -0.96610 + 1A <- 4A 0.23525 + 1B <- 2B 0.96610 + 1B <- 4B -0.23525 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.08533060844 + 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 7.8231 eV 158.48 nm f=0.5913 =0.000 + 1A -> 2A 0.71295 + 1A -> 4A 0.14570 + 1B -> 2B 0.71295 + 1B -> 4B 0.14570 + 1A <- 2A -0.16522 + 1B <- 2B -0.16522 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.3193 eV 109.53 nm f=0.0000 =2.000 + 1A -> 3A -0.70629 + 1B -> 3B 0.70629 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 12.8133 eV 96.76 nm f=0.0000 =2.000 + 1A -> 2A 0.11534 + 1A -> 4A 0.69788 + 1B -> 2B -0.11534 + 1B -> 4B -0.69788 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 13.0319 eV 95.14 nm f=0.0000 =0.000 + 1A -> 3A 0.70659 + 1B -> 3B 0.70659 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.0786 eV 88.07 nm f=0.0000 =2.000 + 1A -> 5A 0.14963 + 1A -> 6A 0.69144 + 1B -> 5B -0.14986 + 1B -> 6B -0.69139 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.0786 eV 88.07 nm f=0.0000 =2.000 + 1A -> 5A 0.69144 + 1A -> 6A -0.14963 + 1B -> 5B -0.69139 + 1B -> 6B 0.14986 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 14.7511 eV 84.05 nm f=0.0094 =0.000 + 1A -> 2A 0.16531 + 1A -> 4A -0.69429 + 1B -> 2B 0.16531 + 1B -> 4B -0.69429 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.5248 eV 75.03 nm f=0.7324 =0.000 + 1A -> 5A 0.38222 + 1A -> 6A -0.59541 + 1B -> 5B 0.38202 + 1B -> 6B -0.59554 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.5248 eV 75.03 nm f=0.7324 =0.000 + 1A -> 5A 0.59541 + 1A -> 6A 0.38222 + 1B -> 5B 0.59554 + 1B -> 6B 0.38202 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 17.9412 eV 69.11 nm f=0.0000 =2.000 + 1A -> 7A 0.70604 + 1B -> 7B -0.70604 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 19.8941 eV 62.32 nm f=0.0000 =0.000 + 1A -> 7A -0.70595 + 1B -> 7B -0.70595 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 19.9973 eV 62.00 nm f=0.0000 =2.000 + 1A -> 8A -0.22205 + 1A -> 9A -0.67122 + 1B -> 8B 0.22216 + 1B -> 9B 0.67119 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 19.9973 eV 62.00 nm f=0.0000 =2.000 + 1A -> 8A 0.67122 + 1A -> 9A -0.22205 + 1B -> 8B -0.67118 + 1B -> 9B 0.22216 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 21.0911 eV 58.78 nm f=0.0000 =0.000 + 1A -> 9A -0.70415 + 1B -> 9B -0.70413 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:24:07 2021, MaxMem= 33554432 cpu: 10.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 21 2.929076 + Leave Link 108 at Tue Jan 19 19:24:07 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 Tue Jan 19 19:24:07 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:24:07 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 Tue Jan 19 19:24:07 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:24:07 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:24:07 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:24:08 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 R1 and R2 ints in memory in canonical form, NReq=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.05897250317271 + DIIS: error= 2.15D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.05897250317271 IErMin= 1 ErrMin= 2.15D-03 + ErrMax= 2.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 1.22D-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= 1.488 Goal= None Shift= 0.000 + Gap= 1.488 Goal= None Shift= 0.000 + GapD= 1.488 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.61D-05 MaxDP=1.60D-03 OVMax= 5.52D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.05901145422074 Delta-E= -0.000038951048 Rises=F Damp=F + DIIS: error= 1.63D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.05901145422074 IErMin= 2 ErrMin= 1.63D-04 + ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-07 BMatP= 1.22D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 + Coeff-Com: 0.566D-01 0.943D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.565D-01 0.944D+00 + Gap= 0.223 Goal= None Shift= 0.000 + Gap= 0.223 Goal= None Shift= 0.000 + RMSDP=1.08D-05 MaxDP=2.11D-04 DE=-3.90D-05 OVMax= 7.10D-04 + + Cycle 3 Pass 0 IDiag 1: + E= -1.05901203240044 Delta-E= -0.000000578180 Rises=F Damp=F + DIIS: error= 1.52D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.05901203240044 IErMin= 3 ErrMin= 1.52D-05 + ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-09 BMatP= 9.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.418D-02 0.394D-01 0.965D+00 + Coeff: -0.418D-02 0.394D-01 0.965D+00 + Gap= 0.223 Goal= None Shift= 0.000 + Gap= 0.223 Goal= None Shift= 0.000 + RMSDP=5.83D-07 MaxDP=1.24D-05 DE=-5.78D-07 OVMax= 4.48D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.05901297469370 Delta-E= -0.000000942293 Rises=F Damp=F + DIIS: error= 2.14D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.05901297469370 IErMin= 1 ErrMin= 2.14D-06 + ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 1.63D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.223 Goal= None Shift= 0.000 + Gap= 0.223 Goal= None Shift= 0.000 + RMSDP=5.83D-07 MaxDP=1.24D-05 DE=-9.42D-07 OVMax= 2.66D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.05901297470997 Delta-E= -0.000000000016 Rises=F Damp=F + DIIS: error= 7.73D-08 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.05901297470997 IErMin= 2 ErrMin= 7.73D-08 + ErrMax= 7.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-13 BMatP= 1.63D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.383D-01 0.104D+01 + Coeff: -0.383D-01 0.104D+01 + Gap= 0.223 Goal= None Shift= 0.000 + Gap= 0.223 Goal= None Shift= 0.000 + RMSDP=8.42D-09 MaxDP=1.81D-07 DE=-1.63D-11 OVMax= 1.77D-07 + + SCF Done: E(UB3LYP) = -1.05901297471 A.U. after 5 cycles + NFock= 5 Conv=0.84D-08 -V/T= 2.3369 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.921697228057D-01 PE=-2.602442848098D+00 EE= 4.098554998787D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:24:09 2021, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12730637D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12730637D+02 + + Leave Link 801 at Tue Jan 19 19:24:09 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.348487242278950 + Root 2 : 7.582838793336722 + Root 3 : 11.265595335254730 + Root 4 : 12.648727526190940 + Root 5 : 12.961136373512470 + Root 6 : 14.012203441870710 + Root 7 : 14.012203441882900 + Root 8 : 14.517339937937290 + Root 9 : 16.422138077330510 + Root 10 : 16.422138077346500 + Root 11 : 17.541339451762210 + Root 12 : 19.549621237857690 + Root 13 : 19.710745627008250 + Root 14 : 19.710745669463180 + Root 15 : 20.825628658551130 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001764033148672 + Root 4 not converged, maximum delta is 0.001478389499239 + Root 5 not converged, maximum delta is 0.001752264774706 + Root 6 not converged, maximum delta is 0.001737196354300 + Root 7 not converged, maximum delta is 0.001737196354277 + Root 8 not converged, maximum delta is 0.001397237862743 + Root 9 not converged, maximum delta is 0.002854241584935 + Root 10 not converged, maximum delta is 0.002854241584911 + Root 11 not converged, maximum delta is 0.002749425512165 + Root 12 not converged, maximum delta is 0.003983368276591 + Root 13 not converged, maximum delta is 0.115575667781964 + Root 14 not converged, maximum delta is 0.115556314263010 + Root 15 not converged, maximum delta is 0.001394395424256 + Excitation Energies [eV] at current iteration: + Root 1 : -1.348612625385025 Change is -0.000125383106076 + Root 2 : 7.582708776184348 Change is -0.000130017152374 + Root 3 : 11.265039625261410 Change is -0.000555709993323 + Root 4 : 12.648385454624600 Change is -0.000342071566339 + Root 5 : 12.960295916560600 Change is -0.000840456951875 + Root 6 : 14.012005145465840 Change is -0.000198296404877 + Root 7 : 14.012005145478080 Change is -0.000198296404816 + Root 8 : 14.516952610805730 Change is -0.000387327131567 + Root 9 : 16.421862230652180 Change is -0.000275846678330 + Root 10 : 16.421862230668090 Change is -0.000275846678409 + Root 11 : 17.539601451392360 Change is -0.001738000369845 + Root 12 : 19.546815109889310 Change is -0.002806127968382 + Root 13 : 19.710377806894320 Change is -0.000367820113932 + Root 14 : 19.710377820551330 Change is -0.000367848911852 + Root 15 : 20.825096861170770 Change is -0.000531797380361 + Iteration 3 Dimension 86 NMult 60 NNew 26 + CISAX will form 26 AO SS matrices at one time. + NMat= 26 NSing= 26 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.149471528758153 + Root 7 not converged, maximum delta is 0.149471528758142 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.198931657509839 + Root 10 not converged, maximum delta is 0.198931657509814 + Root 11 has converged. + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.146889481858263 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.146887549890936 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.348611897740375 Change is 0.000000727644650 + Root 2 : 7.582708709082556 Change is -0.000000067101791 + Root 3 : 11.265039258091180 Change is -0.000000367170229 + Root 4 : 12.648385223551670 Change is -0.000000231072931 + Root 5 : 12.960295475850890 Change is -0.000000440709709 + Root 6 : 14.012004896739740 Change is -0.000000248726099 + Root 7 : 14.012004896749940 Change is -0.000000248728144 + Root 8 : 14.516951472256700 Change is -0.000001138549023 + Root 9 : 16.421861730466140 Change is -0.000000500186043 + Root 10 : 16.421861730478870 Change is -0.000000500189215 + Root 11 : 17.539598668331080 Change is -0.000002783061276 + Root 12 : 19.546814018910450 Change is -0.000001090978857 + Root 13 : 19.710377338716440 Change is -0.000000481834892 + Root 14 : 19.710377339724330 Change is -0.000000467169987 + Root 15 : 20.825096352576520 Change is -0.000000508594247 + Iteration 4 Dimension 90 NMult 86 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 0.116919327534843 + Root 7 not converged, maximum delta is 0.116919327534726 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.351511940080319 + Root 10 not converged, maximum delta is 0.351511940080217 + Root 11 has converged. + Root 12 has converged. + Root 13 not converged, maximum delta is 0.109584845572440 + Root 14 not converged, maximum delta is 0.109586989685569 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.348611897741137 Change is -0.000000000000762 + Root 2 : 7.582708709082469 Change is -0.000000000000088 + Root 3 : 11.265039258091220 Change is 0.000000000000044 + Root 4 : 12.648385223551670 Change is 0.000000000000000 + Root 5 : 12.960295475850970 Change is 0.000000000000083 + Root 6 : 14.012004896014840 Change is -0.000000000724894 + Root 7 : 14.012004896022270 Change is -0.000000000727670 + Root 8 : 14.516951472256650 Change is -0.000000000000051 + Root 9 : 16.421861730235060 Change is -0.000000000231082 + Root 10 : 16.421861730248750 Change is -0.000000000230118 + Root 11 : 17.539598668331130 Change is 0.000000000000045 + Root 12 : 19.546814018910470 Change is 0.000000000000027 + Root 13 : 19.710377338142140 Change is -0.000000000574299 + Root 14 : 19.710377338256060 Change is -0.000000001468270 + Root 15 : 20.825095871800550 Change is -0.000000480775976 + Iteration 5 Dimension 92 NMult 90 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 0.337145546357221 + Root 7 not converged, maximum delta is 0.337145546357137 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.190516772928849 + Root 10 not converged, maximum delta is 0.190516772928802 + Root 11 has converged. + Root 12 has converged. + Root 13 has converged. + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.348611897743240 Change is -0.000000000002103 + Root 2 : 7.582708709082524 Change is 0.000000000000054 + Root 3 : 11.265039258091160 Change is -0.000000000000059 + Root 4 : 12.648385223551730 Change is 0.000000000000059 + Root 5 : 12.960295475850930 Change is -0.000000000000039 + Root 6 : 14.012004896010880 Change is -0.000000000003961 + Root 7 : 14.012004896022240 Change is -0.000000000000024 + Root 8 : 14.516951472256720 Change is 0.000000000000066 + Root 9 : 16.421861729893200 Change is -0.000000000341858 + Root 10 : 16.421861729909490 Change is -0.000000000339266 + Root 11 : 17.539598668331120 Change is -0.000000000000012 + Root 12 : 19.546814018910500 Change is 0.000000000000027 + Root 13 : 19.710377338142270 Change is 0.000000000000130 + Root 14 : 19.710377338256030 Change is -0.000000000000033 + Root 15 : 20.825095871800410 Change is -0.000000000000130 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.439 Y2= 0.439 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= 1.068 Y2= 0.068 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=-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= 1.002 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= 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= 1.002 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 + ExtSpn: IState= 8 X2= 1.020 Y2= 0.020 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= 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 + ExtSpn: IState= 11 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 + ExtSpn: IState= 12 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= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.7805 3.1702 0.5889 + 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 0.1203 0.0145 0.0052 + 9 -1.3424 -0.1622 0.0000 1.8284 0.7356 + 10 -0.1622 1.3424 0.0000 1.8284 0.7356 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4925 0.2425 0.5803 + 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 -0.0740 0.0055 0.0068 + 9 0.6759 0.0817 0.0000 0.4635 0.5120 + 10 0.0817 -0.6759 0.0000 0.4635 0.5120 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 -0.1196 0.9899 0.0000 + 10 0.9899 0.1196 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1065 -0.6457 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 -1.4425 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 -0.8864 -0.8864 -0.7483 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 -0.2168 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.9899 0.1196 + 10 0.0000 0.0000 0.0000 0.0000 0.1196 -0.9899 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.2759 0.2759 -2.1260 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.3580 -0.2240 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 -113.5307 113.5307 0.0000 0.0000 + 10 113.5307 -113.5307 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8769 0.8769 0.5846 + 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 -0.0089 0.0089 0.0059 + 9 -0.9073 -0.0132 0.0000 0.9206 0.6137 + 10 -0.0132 -0.9073 0.0000 0.9206 0.6137 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -1.3486 eV -919.35 nm f=-0.0000 =2.000 + 1A -> 2A -0.83125 + 1A -> 4A 0.16143 + 1B -> 2B 0.83125 + 1B -> 4B -0.16143 + 1A <- 2A -0.44929 + 1A <- 4A 0.12508 + 1B <- 2B 0.44929 + 1B <- 4B -0.12508 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.10857355217 + 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 7.5827 eV 163.51 nm f=0.5889 =0.000 + 1A -> 2A 0.71648 + 1A -> 4A 0.14272 + 1B -> 2B 0.71648 + 1B -> 4B 0.14272 + 1A <- 2A -0.17727 + 1B <- 2B -0.17727 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.2650 eV 110.06 nm f=0.0000 =2.000 + 1A -> 3A -0.70633 + 1B -> 3B 0.70633 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 12.6484 eV 98.02 nm f=0.0000 =2.000 + 1A -> 2A 0.11148 + 1A -> 4A 0.69857 + 1B -> 2B -0.11148 + 1B -> 4B -0.69857 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.9603 eV 95.66 nm f=0.0000 =0.000 + 1A -> 3A 0.70656 + 1B -> 3B 0.70656 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.0120 eV 88.48 nm f=0.0000 =2.000 + 1A -> 5A -0.31685 + 1A -> 6A 0.63254 + 1B -> 5B -0.64757 + 1B -> 6B 0.28486 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.0120 eV 88.48 nm f=0.0000 =2.000 + 1A -> 5A 0.63254 + 1A -> 6A 0.31685 + 1B -> 5B -0.28486 + 1B -> 6B -0.64757 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 14.5170 eV 85.41 nm f=0.0052 =0.000 + 1A -> 2A 0.16377 + 1A -> 4A -0.69491 + 1B -> 2B 0.16377 + 1B -> 4B -0.69491 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.4219 eV 75.50 nm f=0.7356 =0.000 + 1A -> 5A 0.26847 + 1A -> 6A -0.65461 + 1B -> 5B -0.66720 + 1B -> 6B 0.23545 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.4219 eV 75.50 nm f=0.7356 =0.000 + 1A -> 5A 0.65461 + 1A -> 6A 0.26847 + 1B -> 5B 0.23545 + 1B -> 6B 0.66720 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 17.5396 eV 70.69 nm f=0.0000 =2.000 + 1A -> 7A 0.70611 + 1B -> 7B -0.70611 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 19.5468 eV 63.43 nm f=0.0000 =0.000 + 1A -> 7A -0.70596 + 1B -> 7B -0.70596 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 19.7104 eV 62.90 nm f=0.0000 =2.000 + 1A -> 8A 0.67533 + 1A -> 9A -0.20928 + 1B -> 8B -0.58955 + 1B -> 9B 0.39025 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 19.7104 eV 62.90 nm f=0.0000 =2.000 + 1A -> 8A -0.20928 + 1A -> 9A -0.67533 + 1B -> 8B 0.39025 + 1B -> 9B 0.58955 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 20.8251 eV 59.54 nm f=0.0000 =0.000 + 1A -> 8A 0.15840 + 1A -> 9A -0.68913 + 1B -> 9B -0.70590 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:24:23 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 Tue Jan 19 19:24:23 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 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 Tue Jan 19 19:24:23 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 0.3307357554 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:24:23 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= 1.07D-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 Tue Jan 19 19:24:23 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:24:23 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:24:23 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:24:24 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 R1 and R2 ints in memory in canonical form, NReq=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.05149897846583 + DIIS: error= 2.00D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.05149897846583 IErMin= 1 ErrMin= 2.00D-03 + ErrMax= 2.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.03D-04 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.502 Goal= None Shift= 0.000 + Gap= 1.502 Goal= None Shift= 0.000 + GapD= 1.502 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.32D-05 MaxDP=1.56D-03 OVMax= 5.19D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.05153303476190 Delta-E= -0.000034056296 Rises=F Damp=F + DIIS: error= 1.46D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.05153303476190 IErMin= 2 ErrMin= 1.46D-04 + ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-07 BMatP= 1.03D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 + Coeff-Com: 0.561D-01 0.944D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.560D-01 0.944D+00 + Gap= 0.212 Goal= None Shift= 0.000 + Gap= 0.212 Goal= None Shift= 0.000 + RMSDP=1.01D-05 MaxDP=1.99D-04 DE=-3.41D-05 OVMax= 6.44D-04 + + Cycle 3 Pass 0 IDiag 1: + E= -1.05153350718910 Delta-E= -0.000000472427 Rises=F Damp=F + DIIS: error= 1.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.05153350718910 IErMin= 3 ErrMin= 1.29D-05 + ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-09 BMatP= 7.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.401D-02 0.354D-01 0.969D+00 + Coeff: -0.401D-02 0.354D-01 0.969D+00 + Gap= 0.212 Goal= None Shift= 0.000 + Gap= 0.212 Goal= None Shift= 0.000 + RMSDP=5.05D-07 MaxDP=1.09D-05 DE=-4.72D-07 OVMax= 3.84D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.05153422707352 Delta-E= -0.000000719884 Rises=F Damp=F + DIIS: error= 2.13D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.05153422707352 IErMin= 1 ErrMin= 2.13D-06 + ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 2.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.212 Goal= None Shift= 0.000 + Gap= 0.212 Goal= None Shift= 0.000 + RMSDP=5.05D-07 MaxDP=1.09D-05 DE=-7.20D-07 OVMax= 3.55D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.05153422709863 Delta-E= -0.000000000025 Rises=F Damp=F + DIIS: error= 9.31D-08 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.05153422709863 IErMin= 2 ErrMin= 9.31D-08 + ErrMax= 9.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-13 BMatP= 2.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.403D-01 0.104D+01 + Coeff: -0.403D-01 0.104D+01 + Gap= 0.212 Goal= None Shift= 0.000 + Gap= 0.212 Goal= None Shift= 0.000 + RMSDP=1.26D-08 MaxDP=3.05D-07 DE=-2.51D-11 OVMax= 2.12D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.05153422709873 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.32D-09 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.05153422709873 IErMin= 3 ErrMin= 2.32D-09 + ErrMax= 2.32D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-16 BMatP= 4.37D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.278D-03-0.155D-01 0.102D+01 + Coeff: 0.278D-03-0.155D-01 0.102D+01 + Gap= 0.212 Goal= None Shift= 0.000 + Gap= 0.212 Goal= None Shift= 0.000 + RMSDP=4.95D-10 MaxDP=1.12D-08 DE=-9.75D-14 OVMax= 1.63D-08 + + SCF Done: E(UB3LYP) = -1.05153422710 A.U. after 6 cycles + NFock= 6 Conv=0.49D-09 -V/T= 2.3372 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.863764905978D-01 PE=-2.570151437456D+00 EE= 4.015049643905D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:24:25 2021, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12569549D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12569549D+02 + + Leave Link 801 at Tue Jan 19 19:24:25 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -1.757067478468270 + Root 2 : 7.350038908246719 + Root 3 : 11.215559690542250 + Root 4 : 12.496209573089080 + Root 5 : 12.893767161016060 + Root 6 : 13.955481951107410 + Root 7 : 13.955481951118960 + Root 8 : 14.301924731785030 + Root 9 : 16.328456366140170 + Root 10 : 16.328456366152300 + Root 11 : 17.156173737312820 + Root 12 : 19.216798329837270 + Root 13 : 19.435592579164910 + Root 14 : 19.435593862273500 + Root 15 : 20.570332404535260 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001267351163196 + Root 4 not converged, maximum delta is 0.001470709877777 + Root 5 not converged, maximum delta is 0.001663949642618 + Root 6 not converged, maximum delta is 0.005490644445949 + Root 7 not converged, maximum delta is 0.005490644445952 + Root 8 not converged, maximum delta is 0.001445629939853 + Root 9 not converged, maximum delta is 0.005099803635722 + Root 10 not converged, maximum delta is 0.005099803635737 + Root 11 not converged, maximum delta is 0.002817538635184 + Root 12 not converged, maximum delta is 0.004235517489766 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.001427773436739 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.001424753405811 + Root 15 not converged, maximum delta is 0.001335059769874 + Excitation Energies [eV] at current iteration: + Root 1 : -1.757255333683642 Change is -0.000187855215373 + Root 2 : 7.349869919335402 Change is -0.000168988911318 + Root 3 : 11.215010208474490 Change is -0.000549482067761 + Root 4 : 12.495805705088410 Change is -0.000403868000667 + Root 5 : 12.892876886401010 Change is -0.000890274615042 + Root 6 : 13.955263739095330 Change is -0.000218212012077 + Root 7 : 13.955263739106830 Change is -0.000218212012126 + Root 8 : 14.301506903122820 Change is -0.000417828662210 + Root 9 : 16.328250109716250 Change is -0.000206256423913 + Root 10 : 16.328250109728290 Change is -0.000206256424004 + Root 11 : 17.154039183267850 Change is -0.002134554044963 + Root 12 : 19.213544783263010 Change is -0.003253546574256 + Root 13 : 19.435263670913820 Change is -0.000330191359680 + Root 14 : 19.435263712444930 Change is -0.000328866719980 + Root 15 : 20.569916902027130 Change is -0.000415502508131 + Iteration 3 Dimension 86 NMult 60 NNew 26 + CISAX will form 26 AO SS matrices at one time. + NMat= 26 NSing= 26 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.111992991629374 + Root 7 not converged, maximum delta is 0.111992991629079 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.367501084806130 + Root 10 not converged, maximum delta is 0.367501084806124 + Root 11 has converged. + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.185071006155287 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.185090491367122 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.757254099890956 Change is 0.000001233792686 + Root 2 : 7.349869859567314 Change is -0.000000059768087 + Root 3 : 11.215009767735810 Change is -0.000000440738678 + Root 4 : 12.495805447131350 Change is -0.000000257957064 + Root 5 : 12.892876226423720 Change is -0.000000659977298 + Root 6 : 13.955263499383160 Change is -0.000000239712167 + Root 7 : 13.955263499394290 Change is -0.000000239712542 + Root 8 : 14.301505859067360 Change is -0.000001044055463 + Root 9 : 16.328250024160850 Change is -0.000000085555408 + Root 10 : 16.328250024162790 Change is -0.000000085565505 + Root 11 : 17.154036828996820 Change is -0.000002354271031 + Root 12 : 19.213543782962260 Change is -0.000001000300753 + Root 13 : 19.435263258884960 Change is -0.000000453559971 + Root 14 : 19.435263273217040 Change is -0.000000397696780 + Root 15 : 20.569915859734850 Change is -0.000001042292282 + Iteration 4 Dimension 88 NMult 86 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 0.328770352251558 + Root 7 not converged, maximum delta is 0.328770352251172 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.009257584344298 + Root 10 not converged, maximum delta is 0.009257584343970 + Root 11 has converged. + Root 12 has converged. + Root 13 not converged, maximum delta is 0.191180998013157 + Root 14 not converged, maximum delta is 0.191181163100928 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.757254099895681 Change is -0.000000000004725 + Root 2 : 7.349869859567169 Change is -0.000000000000145 + Root 3 : 11.215009767735780 Change is -0.000000000000029 + Root 4 : 12.495805447131620 Change is 0.000000000000276 + Root 5 : 12.892876226423660 Change is -0.000000000000057 + Root 6 : 13.955263499384070 Change is 0.000000000000909 + Root 7 : 13.955263499393310 Change is -0.000000000000985 + Root 8 : 14.301505859067380 Change is 0.000000000000024 + Root 9 : 16.328250024160720 Change is -0.000000000000127 + Root 10 : 16.328250024162910 Change is 0.000000000000118 + Root 11 : 17.154036828996850 Change is 0.000000000000027 + Root 12 : 19.213543782962330 Change is 0.000000000000073 + Root 13 : 19.435263258092080 Change is -0.000000000792877 + Root 14 : 19.435263258121530 Change is -0.000000015095510 + Root 15 : 20.569914854594710 Change is -0.000001005140136 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.225 Y2= 0.225 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= 1.077 Y2= 0.077 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=-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= 1.005 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= 1.002 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= 7 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= 8 X2= 1.021 Y2= 0.021 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= 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= 1.001 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= 11 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= 12 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= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.8026 3.2493 0.5851 + 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 0.0807 0.0065 0.0023 + 9 -1.0963 -0.8029 0.0000 1.8465 0.7387 + 10 -0.8029 1.0963 0.0000 1.8465 0.7387 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4832 0.2334 0.5762 + 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 -0.0529 0.0028 0.0035 + 9 0.5463 0.4001 0.0000 0.4585 0.5094 + 10 0.4001 -0.5463 0.0000 0.4585 0.5094 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 -0.6049 0.8259 0.0000 + 10 0.8259 0.6049 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1122 -0.6804 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 -1.4609 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 -0.8912 -0.8912 -0.7523 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 -0.1598 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.8259 0.6049 + 10 0.0000 0.0000 0.0000 0.0000 0.6049 -0.8259 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.2637 0.2637 -2.1579 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.3702 -0.2261 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 -468.9265 468.9265 0.0000 0.0000 + 10 468.9265 -468.9265 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8709 0.8709 0.5806 + 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 -0.0043 0.0043 0.0028 + 9 -0.5989 -0.3212 0.0000 0.9201 0.6134 + 10 -0.3212 -0.5989 0.0000 0.9201 0.6134 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -1.7573 eV -705.56 nm f=-0.0000 =2.000 + 1A -> 2A -0.76894 + 1A -> 4A 0.13934 + 1B -> 2B 0.76894 + 1B -> 4B -0.13934 + 1A <- 2A -0.31828 + 1B <- 2B 0.31828 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.11611212982 + 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 7.3499 eV 168.69 nm f=0.5851 =0.000 + 1A -> 2A 0.72027 + 1A -> 4A 0.13946 + 1B -> 2B 0.72027 + 1B -> 4B 0.13946 + 1A <- 2A -0.18954 + 1B <- 2B -0.18954 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.2150 eV 110.55 nm f=0.0000 =2.000 + 1A -> 3A -0.70637 + 1B -> 3B 0.70637 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 12.4958 eV 99.22 nm f=0.0000 =2.000 + 1A -> 2A 0.10792 + 1A -> 4A 0.69919 + 1B -> 2B -0.10792 + 1B -> 4B -0.69919 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.8929 eV 96.16 nm f=0.0000 =0.000 + 1A -> 3A 0.70653 + 1B -> 3B 0.70653 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 13.9553 eV 88.84 nm f=0.0000 =2.000 + 1A -> 5A 0.37147 + 1A -> 6A 0.60210 + 1B -> 5B -0.60210 + 1B -> 6B -0.37147 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.9553 eV 88.84 nm f=0.0000 =2.000 + 1A -> 5A 0.60210 + 1A -> 6A -0.37147 + 1B -> 5B 0.37147 + 1B -> 6B -0.60210 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 14.3015 eV 86.69 nm f=0.0023 =0.000 + 1A -> 2A 0.16196 + 1A -> 4A -0.69556 + 1B -> 2B 0.16196 + 1B -> 4B -0.69556 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.3283 eV 75.93 nm f=0.7387 =0.000 + 1A -> 5A -0.59260 + 1A -> 6A -0.38652 + 1B -> 5B -0.38652 + 1B -> 6B -0.59260 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.3283 eV 75.93 nm f=0.7387 =0.000 + 1A -> 5A 0.38652 + 1A -> 6A -0.59260 + 1B -> 5B -0.59260 + 1B -> 6B 0.38652 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 17.1540 eV 72.28 nm f=0.0000 =2.000 + 1A -> 7A 0.70618 + 1B -> 7B -0.70618 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 19.2135 eV 64.53 nm f=0.0000 =0.000 + 1A -> 7A -0.70599 + 1B -> 7B -0.70599 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 19.4353 eV 63.79 nm f=0.0000 =2.000 + 1A -> 8A -0.49173 + 1A -> 9A -0.50803 + 1B -> 8B 0.50803 + 1B -> 9B 0.49173 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 19.4353 eV 63.79 nm f=0.0000 =2.000 + 1A -> 8A 0.50803 + 1A -> 9A -0.49173 + 1B -> 8B 0.49173 + 1B -> 9B -0.50803 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 20.5699 eV 60.27 nm f=0.0000 =0.000 + 1A -> 8A 0.27189 + 1A -> 9A -0.65274 + 1B -> 8B -0.65274 + 1B -> 9B 0.27189 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:24:37 2021, MaxMem= 33554432 cpu: 10.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 23 3.118048 + Leave Link 108 at Tue Jan 19 19:24:37 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 1.650000( 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 Tue Jan 19 19:24:37 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 0.3207134598 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:24:37 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= 1.14D-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 Tue Jan 19 19:24:37 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:24:37 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:24:38 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:24:38 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 R1 and R2 ints in memory in canonical form, NReq=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.04430732888621 + DIIS: error= 1.86D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.04430732888621 IErMin= 1 ErrMin= 1.86D-03 + ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-05 BMatP= 8.73D-05 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.524 Goal= None Shift= 0.000 + Gap= 1.524 Goal= None Shift= 0.000 + GapD= 1.524 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.04D-05 MaxDP=1.52D-03 OVMax= 4.88D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.04433713648605 Delta-E= -0.000029807600 Rises=F Damp=F + DIIS: error= 1.32D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.04433713648605 IErMin= 2 ErrMin= 1.32D-04 + ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-07 BMatP= 8.73D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 + Coeff-Com: 0.559D-01 0.944D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.558D-01 0.944D+00 + Gap= 0.201 Goal= None Shift= 0.000 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=9.47D-06 MaxDP=1.87D-04 DE=-2.98D-05 OVMax= 5.84D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.04433741642102 Delta-E= -0.000000279935 Rises=F Damp=F + DIIS: error= 1.13D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.04433741642102 IErMin= 1 ErrMin= 1.13D-05 + ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-09 BMatP= 4.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.201 Goal= None Shift= 0.000 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=9.47D-06 MaxDP=1.87D-04 DE=-2.80D-07 OVMax= 3.96D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.04433741817302 Delta-E= -0.000000001752 Rises=F Damp=F + DIIS: error= 1.16D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.04433741817302 IErMin= 2 ErrMin= 1.16D-06 + ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-11 BMatP= 4.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.756D-01 0.924D+00 + Coeff: 0.756D-01 0.924D+00 + Gap= 0.201 Goal= None Shift= 0.000 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=7.25D-08 MaxDP=1.39D-06 DE=-1.75D-09 OVMax= 4.66D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.04433741819970 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 5.75D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.04433741819970 IErMin= 3 ErrMin= 5.75D-08 + ErrMax= 5.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-13 BMatP= 4.39D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.785D-02-0.224D-01 0.103D+01 + Coeff: -0.785D-02-0.224D-01 0.103D+01 + Gap= 0.201 Goal= None Shift= 0.000 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=3.76D-09 MaxDP=6.88D-08 DE=-2.67D-11 OVMax= 1.88D-07 + + SCF Done: E(UB3LYP) = -1.04433741820 A.U. after 5 cycles + NFock= 5 Conv=0.38D-08 -V/T= 2.3363 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.815224077965D-01 PE=-2.540044325808D+00 EE= 3.934710400599D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:24:39 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12551503D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12551503D+02 + + Leave Link 801 at Tue Jan 19 19:24:39 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 9 was old state 10 + New state 10 was old state 9 + Excitation Energies [eV] at current iteration: + Root 1 : -2.025932860493282 + Root 2 : 7.124586935823727 + Root 3 : 11.169288848007750 + Root 4 : 12.354932522122150 + Root 5 : 12.830083011147900 + Root 6 : 13.907923021114010 + Root 7 : 13.907923021124560 + Root 8 : 14.103777187211740 + Root 9 : 16.243844261523030 + Root 10 : 16.243844261536900 + Root 11 : 16.784538617647640 + Root 12 : 18.894590799870240 + Root 13 : 19.171979566600910 + Root 14 : 19.171979606698930 + Root 15 : 20.325752104607730 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001177434993693 + Root 4 not converged, maximum delta is 0.001593398255833 + Root 5 not converged, maximum delta is 0.001514366151173 + Root 6 not converged, maximum delta is 0.001191455204510 + Root 7 not converged, maximum delta is 0.001191455204509 + Root 8 not converged, maximum delta is 0.001580058028760 + Root 9 not converged, maximum delta is 0.009900296535392 + Root 10 not converged, maximum delta is 0.009900296535386 + Root 11 not converged, maximum delta is 0.002425270776978 + Root 12 not converged, maximum delta is 0.004280769495286 + Root 13 not converged, maximum delta is 0.076169615477817 + Root 14 not converged, maximum delta is 0.076161997594847 + Root 15 not converged, maximum delta is 0.001388474225745 + Excitation Energies [eV] at current iteration: + Root 1 : -2.025996985573567 Change is -0.000064125080286 + Root 2 : 7.124463395534877 Change is -0.000123540288850 + Root 3 : 11.168733575636890 Change is -0.000555272370862 + Root 4 : 12.354590237081280 Change is -0.000342285040876 + Root 5 : 12.829385976131510 Change is -0.000697035016394 + Root 6 : 13.907779828937310 Change is -0.000143192176704 + Root 7 : 13.907779828947880 Change is -0.000143192176682 + Root 8 : 14.103398246533280 Change is -0.000378940678455 + Root 9 : 16.243633408703980 Change is -0.000210852819044 + Root 10 : 16.243633408717830 Change is -0.000210852819078 + Root 11 : 16.782369561423100 Change is -0.002169056224540 + Root 12 : 18.890946170582000 Change is -0.003644629288247 + Root 13 : 19.171697665564840 Change is -0.000281901036077 + Root 14 : 19.171697670186460 Change is -0.000281936512466 + Root 15 : 20.325377404336710 Change is -0.000374700271020 + Iteration 3 Dimension 85 NMult 60 NNew 25 + CISAX will form 25 AO SS matrices at one time. + NMat= 25 NSing= 25 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.018043904084437 + Root 7 not converged, maximum delta is 0.018043904083914 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.174650359231006 + Root 10 not converged, maximum delta is 0.174650359230553 + Root 11 has converged. + Root 12 has converged. + Root 13 not converged, maximum delta is 0.472580212195371 + Root 14 not converged, maximum delta is 0.472580234423391 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.025996059314677 Change is 0.000000926258890 + Root 2 : 7.124463374406544 Change is -0.000000021128332 + Root 3 : 11.168733353476340 Change is -0.000000222160551 + Root 4 : 12.354590041148470 Change is -0.000000195932811 + Root 5 : 12.829385849505480 Change is -0.000000126626031 + Root 6 : 13.907779665827240 Change is -0.000000163110070 + Root 7 : 13.907779665837660 Change is -0.000000163110224 + Root 8 : 14.103397495252350 Change is -0.000000751280936 + Root 9 : 16.243633156998280 Change is -0.000000251705702 + Root 10 : 16.243633157008800 Change is -0.000000251709025 + Root 11 : 16.782366845889090 Change is -0.000002715534006 + Root 12 : 18.890945240349070 Change is -0.000000930232929 + Root 13 : 19.171697418597120 Change is -0.000000246967715 + Root 14 : 19.171697418671240 Change is -0.000000251515221 + Root 15 : 20.325377016025680 Change is -0.000000388311030 + Iteration 4 Dimension 86 NMult 85 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 0.028105729681815 + Root 7 not converged, maximum delta is 0.028105729681250 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.023409037807063 + Root 10 not converged, maximum delta is 0.023409037806635 + Root 11 has converged. + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.004773494226619 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.004773268932377 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.025996059317619 Change is -0.000000000002942 + Root 2 : 7.124463374406625 Change is 0.000000000000080 + Root 3 : 11.168733353476290 Change is -0.000000000000044 + Root 4 : 12.354590041148510 Change is 0.000000000000041 + Root 5 : 12.829385849505460 Change is -0.000000000000020 + Root 6 : 13.907779665826630 Change is -0.000000000000607 + Root 7 : 13.907779665837680 Change is 0.000000000000021 + Root 8 : 14.103397495252390 Change is 0.000000000000048 + Root 9 : 16.243633156997980 Change is -0.000000000000299 + Root 10 : 16.243633157009140 Change is 0.000000000000341 + Root 11 : 16.782366845889040 Change is -0.000000000000057 + Root 12 : 18.890945240349210 Change is 0.000000000000139 + Root 13 : 19.171697418428510 Change is -0.000000000242728 + Root 14 : 19.171697418596050 Change is -0.000000000001072 + Root 15 : 20.325376723909240 Change is -0.000000292116444 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.132 Y2= 0.132 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= 1.087 Y2= 0.087 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-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= 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= 1.002 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 + 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= 1.022 Y2= 0.022 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= 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= 1.001 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= 11 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= 12 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= 13 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= 2.000 S2= 2.000 + ExtSpn: IState= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.8227 3.3224 0.5799 + 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 0.0421 0.0018 0.0006 + 9 -1.3502 -0.2009 0.0000 1.8633 0.7415 + 10 -0.2009 1.3502 0.0000 1.8633 0.7415 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4734 0.2241 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 -0.0330 0.0011 0.0014 + 9 0.6663 0.0991 0.0000 0.4538 0.5068 + 10 0.0991 -0.6663 0.0000 0.4538 0.5068 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 -0.1545 1.0388 0.0000 + 10 1.0388 0.1545 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1180 -0.7154 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 -1.4762 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 -0.8953 -0.8953 -0.7563 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 -0.1028 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 1.0388 0.1545 + 10 0.0000 0.0000 0.0000 0.0000 0.1545 -1.0388 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.2514 0.2514 -2.1898 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.3827 -0.2280 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 -147.5406 147.5406 0.0000 0.0000 + 10 147.5406 -147.5406 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8630 0.8630 0.5753 + 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 -0.0014 0.0014 0.0009 + 9 -0.8996 -0.0199 0.0000 0.9195 0.6130 + 10 -0.0199 -0.8996 0.0000 0.9195 0.6130 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.0260 eV -611.97 nm f=-0.0000 =2.000 + 1A -> 2A -0.74064 + 1A -> 4A 0.12660 + 1B -> 2B 0.74064 + 1B -> 4B -0.12660 + 1A <- 2A -0.24046 + 1B <- 2B 0.24046 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.11879140664 + 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 7.1245 eV 174.03 nm f=0.5799 =0.000 + 1A -> 2A 0.72433 + 1A -> 4A 0.13601 + 1B -> 2B 0.72433 + 1B -> 4B 0.13601 + 1A <- 2A -0.20201 + 1B <- 2B -0.20201 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.1687 eV 111.01 nm f=0.0000 =2.000 + 1A -> 3A -0.70642 + 1B -> 3B 0.70642 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 12.3546 eV 100.35 nm f=0.0000 =2.000 + 1A -> 2A 0.10464 + 1A -> 4A 0.69975 + 1B -> 2B -0.10464 + 1B -> 4B -0.69975 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.8294 eV 96.64 nm f=0.0000 =0.000 + 1A -> 3A 0.70651 + 1B -> 3B 0.70651 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 13.9078 eV 89.15 nm f=0.0000 =2.000 + 1A -> 5A 0.44612 + 1A -> 6A -0.54909 + 1B -> 5B 0.54905 + 1B -> 6B -0.44617 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.9078 eV 89.15 nm f=0.0000 =2.000 + 1A -> 5A 0.54909 + 1A -> 6A 0.44612 + 1B -> 5B -0.44617 + 1B -> 6B -0.54905 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 14.1034 eV 87.91 nm f=0.0006 =0.000 + 1A -> 2A 0.15996 + 1A -> 4A -0.69623 + 1B -> 2B 0.15996 + 1B -> 4B -0.69623 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.2436 eV 76.33 nm f=0.7415 =0.000 + 1A -> 5A -0.61373 + 1A -> 6A 0.35198 + 1B -> 5B 0.35193 + 1B -> 6B -0.61376 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.2436 eV 76.33 nm f=0.7415 =0.000 + 1A -> 5A 0.35198 + 1A -> 6A 0.61373 + 1B -> 5B 0.61376 + 1B -> 6B 0.35193 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 16.7824 eV 73.88 nm f=0.0000 =2.000 + 1A -> 7A 0.70628 + 1B -> 7B -0.70628 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 18.8909 eV 65.63 nm f=0.0000 =0.000 + 1A -> 7A -0.70601 + 1B -> 7B -0.70601 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 19.1717 eV 64.67 nm f=0.0000 =2.000 + 1A -> 9A 0.70236 + 1B -> 8B -0.70236 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 19.1717 eV 64.67 nm f=0.0000 =2.000 + 1A -> 8A -0.70236 + 1B -> 9B 0.70236 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 20.3254 eV 61.00 nm f=0.0000 =0.000 + 1A -> 8A -0.63211 + 1A -> 9A 0.31692 + 1B -> 8B 0.31690 + 1B -> 9B -0.63212 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:24:51 2021, MaxMem= 33554432 cpu: 11.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 24 3.212534 + Leave Link 108 at Tue Jan 19 19:24:51 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 Tue Jan 19 19:24:51 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:24:51 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 Tue Jan 19 19:24:51 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:24:51 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:24:51 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:24:52 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 R1 and R2 ints in memory in canonical form, NReq=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.03739847107216 + DIIS: error= 1.72D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.03739847107216 IErMin= 1 ErrMin= 1.72D-03 + ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-05 BMatP= 7.42D-05 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.554 Goal= None Shift= 0.000 + Gap= 1.554 Goal= None Shift= 0.000 + GapD= 1.554 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.77D-05 MaxDP=1.48D-03 OVMax= 4.59D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.03742460664297 Delta-E= -0.000026135571 Rises=F Damp=F + DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.03742460664297 IErMin= 2 ErrMin= 1.20D-04 + ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-07 BMatP= 7.42D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 + Coeff-Com: 0.558D-01 0.944D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.557D-01 0.944D+00 + Gap= 0.191 Goal= None Shift= 0.000 + Gap= 0.191 Goal= None Shift= 0.000 + RMSDP=8.90D-06 MaxDP=1.76D-04 DE=-2.61D-05 OVMax= 5.30D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.03742439428185 Delta-E= 0.000000212361 Rises=F Damp=F + DIIS: error= 9.91D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.03742439428185 IErMin= 1 ErrMin= 9.91D-06 + ErrMax= 9.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 4.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.191 Goal= None Shift= 0.000 + Gap= 0.191 Goal= None Shift= 0.000 + RMSDP=8.90D-06 MaxDP=1.76D-04 DE= 2.12D-07 OVMax= 3.44D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.03742439566989 Delta-E= -0.000000001388 Rises=F Damp=F + DIIS: error= 9.45D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.03742439566989 IErMin= 2 ErrMin= 9.45D-07 + ErrMax= 9.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 4.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.477D-01 0.952D+00 + Coeff: 0.477D-01 0.952D+00 + Gap= 0.191 Goal= None Shift= 0.000 + Gap= 0.191 Goal= None Shift= 0.000 + RMSDP=6.78D-08 MaxDP=1.19D-06 DE=-1.39D-09 OVMax= 4.01D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.03742439568855 Delta-E= -0.000000000019 Rises=F Damp=F + DIIS: error= 7.36D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.03742439568855 IErMin= 3 ErrMin= 7.36D-08 + ErrMax= 7.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 3.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.579D-02 0.169D-01 0.989D+00 + Coeff: -0.579D-02 0.169D-01 0.989D+00 + Gap= 0.191 Goal= None Shift= 0.000 + Gap= 0.191 Goal= None Shift= 0.000 + RMSDP=4.78D-09 MaxDP=9.38D-08 DE=-1.87D-11 OVMax= 2.57D-07 + + SCF Done: E(UB3LYP) = -1.03742439569 A.U. after 5 cycles + NFock= 5 Conv=0.48D-08 -V/T= 2.3343 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.775203588641D-01 PE=-2.511964108139D+00 EE= 3.857386426511D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:24:53 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12534859D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12534859D+02 + + Leave Link 801 at Tue Jan 19 19:24:53 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.214859521435810 + Root 2 : 6.906410976811881 + Root 3 : 11.126354853557730 + Root 4 : 12.224162742746390 + Root 5 : 12.770404788879050 + Root 6 : 13.869127289538610 + Root 7 : 13.869127289548080 + Root 8 : 13.921708515952840 + Root 9 : 16.167761675492290 + Root 10 : 16.167761675501930 + Root 11 : 16.425379386293990 + Root 12 : 18.580258055649550 + Root 13 : 18.919631371309560 + Root 14 : 18.919631805810140 + Root 15 : 20.091493124007870 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001040841497666 + Root 4 not converged, maximum delta is 0.001721621434125 + Root 5 not converged, maximum delta is 0.001288815396758 + Root 6 not converged, maximum delta is 0.034987697219877 + Root 7 not converged, maximum delta is 0.034987697219909 + Root 8 not converged, maximum delta is 0.001432360474932 + Root 9 not converged, maximum delta is 0.204118189121870 + Root 10 not converged, maximum delta is 0.204118189121671 + Root 11 not converged, maximum delta is 0.002414656087448 + Root 12 not converged, maximum delta is 0.004001218369958 + Root 13 not converged, maximum delta is 0.017099544204869 + Root 14 not converged, maximum delta is 0.017094631040727 + Root 15 not converged, maximum delta is 0.001399891328586 + Excitation Energies [eV] at current iteration: + Root 1 : -2.214912167418569 Change is -0.000052645982760 + Root 2 : 6.906314943616984 Change is -0.000096033194898 + Root 3 : 11.125871769410310 Change is -0.000483084147418 + Root 4 : 12.223808985565260 Change is -0.000353757181131 + Root 5 : 12.769757582605160 Change is -0.000647206273894 + Root 6 : 13.868970866626100 Change is -0.000156422912511 + Root 7 : 13.868970866635750 Change is -0.000156422912333 + Root 8 : 13.921294408117130 Change is -0.000414107835718 + Root 9 : 16.167610193693140 Change is -0.000151481799153 + Root 10 : 16.167610193700700 Change is -0.000151481801231 + Root 11 : 16.423126137354150 Change is -0.002253248939847 + Root 12 : 18.576578397767860 Change is -0.003679657881686 + Root 13 : 18.919339340335340 Change is -0.000292030974215 + Root 14 : 18.919339537410600 Change is -0.000292268399541 + Root 15 : 20.091163085276700 Change is -0.000330038731168 + Iteration 3 Dimension 85 NMult 60 NNew 25 + CISAX will form 25 AO SS matrices at one time. + NMat= 25 NSing= 25 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.107985778645994 + Root 7 not converged, maximum delta is 0.107985778645924 + Root 8 has converged. + New state 9 was old state 10 + Root 9 not converged, maximum delta is 0.412076869626007 + New state 10 was old state 9 + Root 10 not converged, maximum delta is 0.412076869626343 + Root 11 has converged. + Root 12 has converged. + Root 13 not converged, maximum delta is 0.005873650971956 + Root 14 not converged, maximum delta is 0.005870252179003 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.214911782381079 Change is 0.000000385037490 + Root 2 : 6.906314939148675 Change is -0.000000004468308 + Root 3 : 11.125871535764980 Change is -0.000000233645330 + Root 4 : 12.223808866887850 Change is -0.000000118677411 + Root 5 : 12.769757387607750 Change is -0.000000194997409 + Root 6 : 13.868970731748960 Change is -0.000000134877145 + Root 7 : 13.868970731758380 Change is -0.000000134877372 + Root 8 : 13.921294020938640 Change is -0.000000387178488 + Root 9 : 16.167610123623460 Change is -0.000000070077240 + Root 10 : 16.167610123626640 Change is -0.000000070066504 + Root 11 : 16.423123682408570 Change is -0.000002454945580 + Root 12 : 18.576576865966800 Change is -0.000001531801061 + Root 13 : 18.919339114466380 Change is -0.000000225868961 + Root 14 : 18.919339119993610 Change is -0.000000417416995 + Root 15 : 20.091160833276960 Change is -0.000002251999741 + Iteration 4 Dimension 86 NMult 85 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 0.070051798271054 + Root 7 not converged, maximum delta is 0.070051798270976 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.083671356249209 + Root 10 not converged, maximum delta is 0.083671356249358 + Root 11 has converged. + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.053790055858187 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.053790382401208 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.214911782381506 Change is -0.000000000000427 + Root 2 : 6.906314939148603 Change is -0.000000000000073 + Root 3 : 11.125871535764990 Change is 0.000000000000008 + Root 4 : 12.223808866887800 Change is -0.000000000000047 + Root 5 : 12.769757387607700 Change is -0.000000000000051 + Root 6 : 13.868970731748770 Change is -0.000000000000190 + Root 7 : 13.868970731758440 Change is 0.000000000000060 + Root 8 : 13.921294020938640 Change is 0.000000000000000 + Root 9 : 16.167610123625010 Change is 0.000000000001550 + Root 10 : 16.167610123625400 Change is -0.000000000001236 + Root 11 : 16.423123682408600 Change is 0.000000000000030 + Root 12 : 18.576576865966840 Change is 0.000000000000039 + Root 13 : 18.919339114359230 Change is -0.000000005634378 + Root 14 : 18.919339114466130 Change is -0.000000000000257 + Root 15 : 20.091160813268350 Change is -0.000000020008610 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.081 Y2= 0.081 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= 1.098 Y2= 0.098 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=-1.11D-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= 1.002 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= 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= 1.002 Y2= 0.002 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= 1.022 Y2= 0.022 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= 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 + ExtSpn: IState= 11 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= 12 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= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.8411 3.3896 0.5735 + 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 0.0047 0.0000 0.0000 + 9 -0.8120 1.1043 0.0000 1.8788 0.7442 + 10 -1.1043 -0.8120 0.0000 1.8788 0.7442 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4634 0.2147 0.5641 + 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 -0.0143 0.0002 0.0003 + 9 0.3970 -0.5400 0.0000 0.4493 0.5041 + 10 0.5400 0.3970 0.0000 0.4493 0.5041 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.8674 0.6378 0.0000 + 10 -0.6378 0.8674 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1242 -0.7506 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 -1.4887 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 -0.8987 -0.8987 -0.7601 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 -0.0460 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.6378 -0.8674 + 10 0.0000 0.0000 0.0000 0.0000 0.8674 0.6378 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.2390 0.2390 -2.2218 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.3952 -0.2309 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 + 9 498.0526 -498.0526 0.0000 0.0000 + 10 -498.0526 498.0526 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8532 0.8532 0.5688 + 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 -0.0001 0.0001 0.0000 + 9 -0.3224 -0.5964 0.0000 0.9187 0.6125 + 10 -0.5964 -0.3224 0.0000 0.9187 0.6125 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.2149 eV -559.77 nm f=-0.0000 =2.000 + 1A -> 2A -0.72481 + 1A -> 4A 0.11753 + 1B -> 2B 0.72481 + 1B -> 4B -0.11753 + 1A <- 2A -0.18419 + 1B <- 2B 0.18419 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.11882090951 + 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 6.9063 eV 179.52 nm f=0.5735 =0.000 + 1A -> 2A 0.72864 + 1A -> 4A 0.13244 + 1B -> 2B 0.72864 + 1B -> 4B 0.13244 + 1A <- 2A -0.21466 + 1B <- 2B -0.21466 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.1259 eV 111.44 nm f=0.0000 =2.000 + 1A -> 3A -0.70647 + 1B -> 3B 0.70647 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 12.2238 eV 101.43 nm f=0.0000 =2.000 + 1A -> 2A 0.10163 + 1A -> 4A 0.70025 + 1B -> 2B -0.10163 + 1B -> 4B -0.70025 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.7698 eV 97.09 nm f=0.0000 =0.000 + 1A -> 3A 0.70649 + 1B -> 3B 0.70649 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 13.8690 eV 89.40 nm f=0.0000 =2.000 + 1A -> 5A -0.30610 + 1A -> 6A 0.63784 + 1B -> 5B -0.63779 + 1B -> 6B 0.30619 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.8690 eV 89.40 nm f=0.0000 =2.000 + 1A -> 5A 0.63784 + 1A -> 6A 0.30610 + 1B -> 5B -0.30619 + 1B -> 6B -0.63779 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 13.9213 eV 89.06 nm f=0.0000 =0.000 + 1A -> 2A 0.15783 + 1A -> 4A -0.69691 + 1B -> 2B 0.15783 + 1B -> 4B -0.69691 + 1A <- 2A -0.10018 + 1B <- 2B -0.10018 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.1676 eV 76.69 nm f=0.7442 =0.000 + 1A -> 5A 0.66959 + 1A -> 6A -0.22843 + 1B -> 5B -0.22834 + 1B -> 6B 0.66963 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.1676 eV 76.69 nm f=0.7442 =0.000 + 1A -> 5A -0.22843 + 1A -> 6A -0.66959 + 1B -> 5B -0.66963 + 1B -> 6B -0.22834 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 16.4231 eV 75.49 nm f=0.0000 =2.000 + 1A -> 7A 0.70638 + 1B -> 7B -0.70638 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 18.5766 eV 66.74 nm f=0.0000 =0.000 + 1A -> 7A -0.70603 + 1B -> 7B -0.70603 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 18.9193 eV 65.53 nm f=0.0000 =2.000 + 1A -> 8A -0.62013 + 1A -> 9A -0.33969 + 1B -> 8B 0.62017 + 1B -> 9B 0.33961 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 18.9193 eV 65.53 nm f=0.0000 =2.000 + 1A -> 8A -0.33969 + 1A -> 9A 0.62013 + 1B -> 8B 0.33961 + 1B -> 9B -0.62017 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 20.0912 eV 61.71 nm f=0.0000 =0.000 + 1A -> 8A -0.56984 + 1A -> 9A -0.41866 + 1B -> 8B -0.56990 + 1B -> 9B -0.41859 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:25:04 2021, MaxMem= 33554432 cpu: 11.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 25 3.307021 + Leave Link 108 at Tue Jan 19 19:25:04 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 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 Tue Jan 19 19:25:04 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 0.3023869763 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:25:04 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= 1.27D-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 Tue Jan 19 19:25:05 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:25:05 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:25:05 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:25:05 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 R1 and R2 ints in memory in canonical form, NReq=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.03077130245744 + DIIS: error= 1.60D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.03077130245744 IErMin= 1 ErrMin= 1.60D-03 + ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-05 BMatP= 6.33D-05 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.589 Goal= None Shift= 0.000 + Gap= 1.589 Goal= None Shift= 0.000 + GapD= 1.589 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.50D-05 MaxDP=1.44D-03 OVMax= 4.32D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.03079426866567 Delta-E= -0.000022966208 Rises=F Damp=F + DIIS: error= 1.09D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.03079426866567 IErMin= 2 ErrMin= 1.09D-04 + ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-07 BMatP= 6.33D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 + Coeff-Com: 0.557D-01 0.944D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.556D-01 0.944D+00 + Gap= 0.182 Goal= None Shift= 0.000 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=8.40D-06 MaxDP=1.66D-04 DE=-2.30D-05 OVMax= 4.82D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.03079433660591 Delta-E= -0.000000067940 Rises=F Damp=F + DIIS: error= 8.05D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.03079433660591 IErMin= 1 ErrMin= 8.05D-06 + ErrMax= 8.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-09 BMatP= 3.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.182 Goal= None Shift= 0.000 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=8.40D-06 MaxDP=1.66D-04 DE=-6.79D-08 OVMax= 2.91D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.03079433764668 Delta-E= -0.000000001041 Rises=F Damp=F + DIIS: error= 7.71D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.03079433764668 IErMin= 2 ErrMin= 7.71D-07 + ErrMax= 7.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 3.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-01 0.971D+00 + Coeff: 0.290D-01 0.971D+00 + Gap= 0.182 Goal= None Shift= 0.000 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=6.30D-08 MaxDP=9.76D-07 DE=-1.04D-09 OVMax= 3.29D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.03079433765891 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 6.94D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.03079433765891 IErMin= 3 ErrMin= 6.94D-08 + ErrMax= 6.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.432D-02 0.410D-01 0.963D+00 + Coeff: -0.432D-02 0.410D-01 0.963D+00 + Gap= 0.182 Goal= None Shift= 0.000 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=5.09D-09 MaxDP=1.25D-07 DE=-1.22D-11 OVMax= 2.97D-07 + + SCF Done: E(UB3LYP) = -1.03079433766 A.U. after 5 cycles + NFock= 5 Conv=0.51D-08 -V/T= 2.3313 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.742902418745D-01 PE=-2.485765680835D+00 EE= 3.782941249649D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:25:06 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12521216D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12521216D+02 + + Leave Link 801 at Tue Jan 19 19:25:06 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 6 was old state 8 + New state 7 was old state 6 + New state 8 was old state 7 + New state 9 was old state 11 + New state 11 was old state 9 + Excitation Energies [eV] at current iteration: + Root 1 : -2.350216823364634 + Root 2 : 6.695391608989751 + Root 3 : 11.086648060841490 + Root 4 : 12.103030318739750 + Root 5 : 12.714613277778310 + Root 6 : 13.754385862150570 + Root 7 : 13.838400186046180 + Root 8 : 13.838400186058310 + Root 9 : 16.077869967889900 + Root 10 : 16.100023496164500 + Root 11 : 16.100023496176000 + Root 12 : 18.273100217755480 + Root 13 : 18.678041545552010 + Root 14 : 18.678041553940100 + Root 15 : 19.867134285117150 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001985936772796 + Root 5 not converged, maximum delta is 0.001008501284348 + Root 6 not converged, maximum delta is 0.001737216901158 + Root 7 not converged, maximum delta is 0.001260041726341 + Root 8 not converged, maximum delta is 0.001260041726345 + Root 9 not converged, maximum delta is 0.002070963913900 + Root 10 not converged, maximum delta is 0.001194187209484 + Root 11 not converged, maximum delta is 0.001194187209315 + Root 12 not converged, maximum delta is 0.003557823592294 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.251491468636144 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.251487186691103 + Root 15 not converged, maximum delta is 0.001096565422362 + Excitation Energies [eV] at current iteration: + Root 1 : -2.350267638526473 Change is -0.000050815161839 + Root 2 : 6.695232141319186 Change is -0.000159467670565 + Root 3 : 11.086203324733790 Change is -0.000444736107702 + Root 4 : 12.102610488933250 Change is -0.000419829806500 + Root 5 : 12.714034618321040 Change is -0.000578659457274 + Root 6 : 13.753922920764920 Change is -0.000462941385655 + Root 7 : 13.838255774134470 Change is -0.000144411911709 + Root 8 : 13.838255774146640 Change is -0.000144411911670 + Root 9 : 16.076018362699220 Change is -0.001851605190679 + Root 10 : 16.099735361777370 Change is -0.000288134387130 + Root 11 : 16.099735361788810 Change is -0.000288134387187 + Root 12 : 18.269682413277340 Change is -0.003417804478137 + Root 13 : 18.677765210780730 Change is -0.000276343159363 + Root 14 : 18.677765212218690 Change is -0.000276333333325 + Root 15 : 19.866851077888000 Change is -0.000283207229150 + Iteration 3 Dimension 84 NMult 60 NNew 24 + CISAX will form 24 AO SS matrices at one time. + NMat= 24 NSing= 24 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.257576144711832 + Root 8 not converged, maximum delta is 0.257576144711331 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.005042068351433 + Root 11 not converged, maximum delta is 0.005042068352126 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.090368325851917 + Root 14 not converged, maximum delta is 0.090373574016466 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.350267114558994 Change is 0.000000523967479 + Root 2 : 6.695232110861188 Change is -0.000000030457999 + Root 3 : 11.086203146408880 Change is -0.000000178324906 + Root 4 : 12.102610312853030 Change is -0.000000176080220 + Root 5 : 12.714034455184100 Change is -0.000000163136936 + Root 6 : 13.753922828371610 Change is -0.000000092393305 + Root 7 : 13.838255609096960 Change is -0.000000165037513 + Root 8 : 13.838255609105080 Change is -0.000000165041564 + Root 9 : 16.076016788991240 Change is -0.000001573707974 + Root 10 : 16.099735222692570 Change is -0.000000139084804 + Root 11 : 16.099735222704010 Change is -0.000000139084808 + Root 12 : 18.269680960575070 Change is -0.000001452702273 + Root 13 : 18.677764913615720 Change is -0.000000297165013 + Root 14 : 18.677764916906010 Change is -0.000000295312673 + Root 15 : 19.866850911944290 Change is -0.000000165943716 + Iteration 4 Dimension 85 NMult 84 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 has converged. + Root 7 not converged, maximum delta is 0.005471658947286 + Root 8 not converged, maximum delta is 0.005471658946928 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.005807376171052 + Root 11 not converged, maximum delta is 0.005807376171107 + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.016817785681819 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.016812602083148 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.350267114559921 Change is -0.000000000000927 + Root 2 : 6.695232110861053 Change is -0.000000000000135 + Root 3 : 11.086203146408830 Change is -0.000000000000053 + Root 4 : 12.102610312853050 Change is 0.000000000000020 + Root 5 : 12.714034455184080 Change is -0.000000000000027 + Root 6 : 13.753922828371570 Change is -0.000000000000048 + Root 7 : 13.838255609098120 Change is 0.000000000001160 + Root 8 : 13.838255609105140 Change is 0.000000000000060 + Root 9 : 16.076016788991220 Change is -0.000000000000021 + Root 10 : 16.099735222692480 Change is -0.000000000000088 + Root 11 : 16.099735222703960 Change is -0.000000000000048 + Root 12 : 18.269680960575120 Change is 0.000000000000051 + Root 13 : 18.677764913585750 Change is -0.000000003320268 + Root 14 : 18.677764913616140 Change is 0.000000000000420 + Root 15 : 19.866850906872910 Change is -0.000000005071380 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.049 Y2= 0.049 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= 1.109 Y2= 0.109 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= 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=-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= 1.002 Y2= 0.002 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= 6 X2= 1.022 Y2= 0.022 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= 1.002 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= 2.000 S2= 2.000 + 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 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= 12 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 + ExtSpn: IState= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.8577 3.4511 0.5661 + 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 -0.0313 0.0010 0.0003 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -1.3612 0.2005 0.0000 1.8932 0.7467 + 11 0.2005 1.3612 0.0000 1.8932 0.7467 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4531 0.2053 0.5564 + 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 0.0032 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.6599 -0.0972 0.0000 0.4450 0.5014 + 11 -0.0972 -0.6599 0.0000 0.4450 0.5014 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.1607 1.0912 0.0000 + 11 1.0912 -0.1607 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1301 -0.7861 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 -1.4986 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 -0.9016 -0.9016 -0.7634 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0105 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 1.0912 -0.1607 + 11 0.0000 0.0000 0.0000 0.0000 -0.1607 -1.0912 + 12 0.2263 0.2263 -2.2539 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.4081 -0.2330 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 154.7261 -154.7261 0.0000 0.0000 + 11 -154.7261 154.7261 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8418 0.8418 0.5612 + 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 -0.0001 0.0001 0.0001 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.8983 -0.0195 0.0000 0.9178 0.6119 + 11 -0.0195 -0.8983 0.0000 0.9178 0.6119 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.3503 eV -527.53 nm f=-0.0000 =2.000 + 1A -> 2A -0.71520 + 1A -> 4A 0.11044 + 1B -> 2B 0.71520 + 1B -> 4B -0.11044 + 1A <- 2A -0.13950 + 1B <- 2B 0.13950 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.11716506862 + 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 6.6952 eV 185.18 nm f=0.5661 =0.000 + 1A -> 2A 0.73318 + 1A -> 4A 0.12881 + 1B -> 2B 0.73318 + 1B -> 4B 0.12881 + 1A <- 2A -0.22749 + 1B <- 2B -0.22749 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.0862 eV 111.84 nm f=0.0000 =2.000 + 1A -> 3A -0.70652 + 1B -> 3B 0.70652 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 12.1026 eV 102.44 nm f=0.0000 =2.000 + 1A -> 4A 0.70070 + 1B -> 4B -0.70070 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.7140 eV 97.52 nm f=0.0000 =0.000 + 1A -> 3A 0.70647 + 1B -> 3B 0.70647 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 13.7539 eV 90.14 nm f=0.0003 =0.000 + 1A -> 2A 0.15565 + 1A -> 4A -0.69757 + 1B -> 2B 0.15565 + 1B -> 4B -0.69757 + 1A <- 2A -0.10146 + 1B <- 2B -0.10146 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.8383 eV 89.60 nm f=0.0000 =2.000 + 1A -> 5A 0.58254 + 1A -> 6A 0.40149 + 1B -> 5B -0.40153 + 1B -> 6B -0.58251 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.8383 eV 89.60 nm f=0.0000 =2.000 + 1A -> 5A 0.40149 + 1A -> 6A -0.58254 + 1B -> 5B 0.58251 + 1B -> 6B -0.40153 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 16.0760 eV 77.12 nm f=0.0000 =2.000 + 1A -> 7A 0.70650 + 1B -> 7B -0.70650 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.0997 eV 77.01 nm f=0.7467 =0.000 + 1A -> 5A -0.38575 + 1A -> 6A -0.59305 + 1B -> 5B -0.59308 + 1B -> 6B -0.38571 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 16.0997 eV 77.01 nm f=0.7467 =0.000 + 1A -> 5A 0.59305 + 1A -> 6A -0.38575 + 1B -> 5B -0.38571 + 1B -> 6B 0.59308 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 18.2697 eV 67.86 nm f=0.0000 =0.000 + 1A -> 7A -0.70606 + 1B -> 7B -0.70606 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 18.6778 eV 66.38 nm f=0.0000 =2.000 + 1A -> 8A -0.68848 + 1A -> 9A -0.16113 + 1B -> 8B 0.16105 + 1B -> 9B 0.68850 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 18.6778 eV 66.38 nm f=0.0000 =2.000 + 1A -> 8A -0.16113 + 1A -> 9A 0.68848 + 1B -> 8B -0.68850 + 1B -> 9B 0.16105 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 19.8669 eV 62.41 nm f=0.0000 =0.000 + 1A -> 8A -0.70139 + 1B -> 9B -0.70138 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:25:17 2021, MaxMem= 33554432 cpu: 9.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 26 3.401507 + Leave Link 108 at Tue Jan 19 19:25:17 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 Tue Jan 19 19:25:17 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:25:17 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 Tue Jan 19 19:25:17 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:25:17 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:25:17 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:25:17 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 R1 and R2 ints in memory in canonical form, NReq=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.02442368664724 + DIIS: error= 1.49D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.02442368664724 IErMin= 1 ErrMin= 1.49D-03 + ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-05 BMatP= 5.42D-05 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.627 Goal= None Shift= 0.000 + Gap= 1.627 Goal= None Shift= 0.000 + GapD= 1.627 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.20D-05 MaxDP=1.39D-03 OVMax= 4.07D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.02444390432722 Delta-E= -0.000020217680 Rises=F Damp=F + DIIS: error= 1.01D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.02444390432722 IErMin= 2 ErrMin= 1.01D-04 + ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 5.42D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 + Coeff-Com: 0.556D-01 0.944D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.555D-01 0.944D+00 + Gap= 0.173 Goal= None Shift= 0.000 + Gap= 0.173 Goal= None Shift= 0.000 + RMSDP=7.96D-06 MaxDP=1.57D-04 DE=-2.02D-05 OVMax= 4.40D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.02444434163492 Delta-E= -0.000000437308 Rises=F Damp=F + DIIS: error= 6.24D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.02444434163492 IErMin= 1 ErrMin= 6.24D-06 + ErrMax= 6.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 2.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.173 Goal= None Shift= 0.000 + Gap= 0.173 Goal= None Shift= 0.000 + RMSDP=7.96D-06 MaxDP=1.57D-04 DE=-4.37D-07 OVMax= 2.42D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.02444434234079 Delta-E= -0.000000000706 Rises=F Damp=F + DIIS: error= 6.24D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.02444434234079 IErMin= 2 ErrMin= 6.24D-07 + ErrMax= 6.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 2.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.333D-01 0.967D+00 + Coeff: 0.333D-01 0.967D+00 + Gap= 0.173 Goal= None Shift= 0.000 + Gap= 0.173 Goal= None Shift= 0.000 + RMSDP=5.84D-08 MaxDP=1.12D-06 DE=-7.06D-10 OVMax= 4.05D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.02444434234422 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 6.07D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.02444434234422 IErMin= 3 ErrMin= 6.07D-07 + ErrMax= 6.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-12 BMatP= 1.44D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.957D-02 0.402D+00 0.588D+00 + Coeff: 0.957D-02 0.402D+00 0.588D+00 + Gap= 0.173 Goal= None Shift= 0.000 + Gap= 0.173 Goal= None Shift= 0.000 + RMSDP=3.25D-08 MaxDP=8.21D-07 DE=-3.43D-12 OVMax= 4.05D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -1.02444434234532 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 5.43D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.02444434234532 IErMin= 4 ErrMin= 5.43D-07 + ErrMax= 5.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-12 BMatP= 7.22D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-02 0.222D-01 0.469D+00 0.512D+00 + Coeff: -0.279D-02 0.222D-01 0.469D+00 0.512D+00 + Gap= 0.173 Goal= None Shift= 0.000 + Gap= 0.173 Goal= None Shift= 0.000 + RMSDP=1.54D-08 MaxDP=3.98D-07 DE=-1.10D-12 OVMax= 1.92D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -1.02444434234961 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 9.03D-10 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.02444434234961 IErMin= 5 ErrMin= 9.03D-10 + ErrMax= 9.03D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-17 BMatP= 5.73D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.127D-03-0.231D-02-0.265D-01-0.268D-01 0.106D+01 + Coeff: 0.127D-03-0.231D-02-0.265D-01-0.268D-01 0.106D+01 + Gap= 0.173 Goal= None Shift= 0.000 + Gap= 0.173 Goal= None Shift= 0.000 + RMSDP=1.26D-10 MaxDP=1.75D-09 DE=-4.29D-12 OVMax= 3.61D-09 + + SCF Done: E(UB3LYP) = -1.02444434235 A.U. after 7 cycles + NFock= 7 Conv=0.13D-09 -V/T= 2.3274 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.717584970958D-01 PE=-2.461315027569D+00 EE= 3.711248500185D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:25:19 2021, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12511218D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12511218D+02 + + Leave Link 801 at Tue Jan 19 19:25:19 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -2.446604636600525 + Root 2 : 6.491134177842753 + Root 3 : 11.049927809183040 + Root 4 : 11.990629111534270 + Root 5 : 12.662776667617200 + Root 6 : 13.600567085974990 + Root 7 : 13.815197908579460 + Root 8 : 13.815197908591440 + Root 9 : 15.743441053057580 + Root 10 : 16.039858848880200 + Root 11 : 16.039858848890660 + Root 12 : 17.974022160351660 + Root 13 : 18.446723436894510 + Root 14 : 18.446723438144840 + Root 15 : 19.652234641600840 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001866758394519 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001740858267954 + Root 7 not converged, maximum delta is 0.043665247702736 + Root 8 not converged, maximum delta is 0.043665247702718 + Root 9 not converged, maximum delta is 0.001756809256238 + Root 10 not converged, maximum delta is 0.001389963525994 + Root 11 not converged, maximum delta is 0.001389963526036 + Root 12 not converged, maximum delta is 0.002906499135863 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.081593990777003 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.081590518148163 + Root 15 not converged, maximum delta is 0.001114131667290 + Excitation Energies [eV] at current iteration: + Root 1 : -2.446739135058988 Change is -0.000134498458462 + Root 2 : 6.491009645367175 Change is -0.000124532475577 + Root 3 : 11.049570221663610 Change is -0.000357587519429 + Root 4 : 11.990214837285600 Change is -0.000414274248667 + Root 5 : 12.662297988417260 Change is -0.000478679199940 + Root 6 : 13.600079261868350 Change is -0.000487824106637 + Root 7 : 13.815059186625320 Change is -0.000138721954140 + Root 8 : 13.815059186637180 Change is -0.000138721954258 + Root 9 : 15.741821417071190 Change is -0.001619635986383 + Root 10 : 16.039538438044910 Change is -0.000320410835289 + Root 11 : 16.039538438055370 Change is -0.000320410835295 + Root 12 : 17.971045796316130 Change is -0.002976364035524 + Root 13 : 18.446501817283970 Change is -0.000221620860873 + Root 14 : 18.446501834945800 Change is -0.000221601948715 + Root 15 : 19.651971568579950 Change is -0.000263073020890 + Iteration 3 Dimension 82 NMult 60 NNew 22 + CISAX will form 22 AO SS matrices at one time. + NMat= 22 NSing= 22 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.491308769197329 + Root 8 not converged, maximum delta is 0.491308769197267 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.137490682571053 + Root 11 not converged, maximum delta is 0.137490682571027 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.460826657624596 + Root 14 not converged, maximum delta is 0.460824516305038 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.446737828438864 Change is 0.000001306620124 + Root 2 : 6.491009623310456 Change is -0.000000022056719 + Root 3 : 11.049570056499230 Change is -0.000000165164375 + Root 4 : 11.990214601231520 Change is -0.000000236054080 + Root 5 : 12.662297942077180 Change is -0.000000046340078 + Root 6 : 13.600078978723050 Change is -0.000000283145302 + Root 7 : 13.815059083330490 Change is -0.000000103294826 + Root 8 : 13.815059083331180 Change is -0.000000103306001 + Root 9 : 15.741820717830060 Change is -0.000000699241133 + Root 10 : 16.039538248296110 Change is -0.000000189748806 + Root 11 : 16.039538248305760 Change is -0.000000189749601 + Root 12 : 17.971044804894060 Change is -0.000000991422074 + Root 13 : 18.446501496813150 Change is -0.000000320470822 + Root 14 : 18.446501500522630 Change is -0.000000334423168 + Root 15 : 19.651971326403470 Change is -0.000000242176482 + Iteration 4 Dimension 84 NMult 82 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 not converged, maximum delta is 0.474964998333210 + Root 8 not converged, maximum delta is 0.474964998333137 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.017215722386021 + Root 11 not converged, maximum delta is 0.017215722386001 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.168103721664615 + Root 14 not converged, maximum delta is 0.168099208922338 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.446737828438813 Change is 0.000000000000051 + Root 2 : 6.491009623310988 Change is 0.000000000000532 + Root 3 : 11.049570056499200 Change is -0.000000000000030 + Root 4 : 11.990214601231500 Change is -0.000000000000027 + Root 5 : 12.662297942077230 Change is 0.000000000000045 + Root 6 : 13.600078978723010 Change is -0.000000000000042 + Root 7 : 13.815059083324950 Change is -0.000000000005544 + Root 8 : 13.815059083336730 Change is 0.000000000005547 + Root 9 : 15.741820717829990 Change is -0.000000000000073 + Root 10 : 16.039538248296030 Change is -0.000000000000085 + Root 11 : 16.039538248305850 Change is 0.000000000000088 + Root 12 : 17.971044804894080 Change is 0.000000000000027 + Root 13 : 18.446501496011710 Change is -0.000000000801442 + Root 14 : 18.446501496246510 Change is -0.000000004276114 + Root 15 : 19.651971326230740 Change is -0.000000000172730 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.030 Y2= 0.030 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= 1.121 Y2= 0.121 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-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= 1.002 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= 1.023 Y2= 0.023 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= 7 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= 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= 2.000 S2= 2.000 + 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= 2.000 S2= 2.000 + 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 + ExtSpn: IState= 11 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 + ExtSpn: IState= 12 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= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.8727 3.5071 0.5577 + 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 -0.0660 0.0044 0.0015 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -1.3746 0.1301 0.0000 1.9064 0.7491 + 11 0.1301 1.3746 0.0000 1.9064 0.7491 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4427 0.1960 0.5477 + 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 0.0195 0.0004 0.0005 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.6610 -0.0625 0.0000 0.4409 0.4987 + 11 -0.0625 -0.6610 0.0000 0.4409 0.4987 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.1064 1.1243 0.0000 + 11 1.1243 -0.1064 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1360 -0.8218 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 -1.5059 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 -0.9039 -0.9039 -0.7659 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0664 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 1.1243 -0.1064 + 11 0.0000 0.0000 0.0000 0.0000 -0.1064 -1.1243 + 12 0.2133 0.2133 -2.2863 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.4213 -0.2352 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 103.4032 -103.4032 0.0000 0.0000 + 11 -103.4032 103.4032 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8291 0.8291 0.5527 + 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 -0.0013 0.0013 0.0009 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.9087 -0.0081 0.0000 0.9168 0.6112 + 11 -0.0081 -0.9087 0.0000 0.9168 0.6112 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.4467 eV -506.73 nm f=-0.0000 =2.000 + 1A -> 2A -0.70924 + 1A -> 4A 0.10460 + 1B -> 2B 0.70924 + 1B -> 4B -0.10460 + 1A <- 2A -0.10200 + 1B <- 2B 0.10200 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.11436030697 + 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 6.4910 eV 191.01 nm f=0.5577 =0.000 + 1A -> 2A 0.73795 + 1A -> 4A 0.12516 + 1B -> 2B 0.73795 + 1B -> 4B 0.12516 + 1A <- 2A -0.24049 + 1B <- 2B -0.24049 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.0496 eV 112.21 nm f=0.0000 =2.000 + 1A -> 3A -0.70657 + 1B -> 3B 0.70657 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.9902 eV 103.40 nm f=0.0000 =2.000 + 1A -> 4A 0.70111 + 1B -> 4B -0.70111 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.6623 eV 97.92 nm f=0.0000 =0.000 + 1A -> 3A 0.70646 + 1B -> 3B 0.70646 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 13.6001 eV 91.16 nm f=0.0015 =0.000 + 1A -> 2A 0.15345 + 1A -> 4A -0.69821 + 1B -> 2B 0.15345 + 1B -> 4B -0.69821 + 1A <- 2A -0.10263 + 1B <- 2B -0.10263 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.8151 eV 89.75 nm f=0.0000 =2.000 + 1A -> 5A 0.70052 + 1B -> 5B 0.15681 + 1B -> 6B -0.68990 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.8151 eV 89.75 nm f=0.0000 =2.000 + 1A -> 6A 0.70052 + 1B -> 5B -0.68990 + 1B -> 6B -0.15681 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 15.7418 eV 78.76 nm f=0.0000 =2.000 + 1A -> 7A 0.70662 + 1B -> 7B -0.70662 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.0395 eV 77.30 nm f=0.7491 =0.000 + 1A -> 5A -0.68767 + 1A -> 6A -0.16616 + 1B -> 6B -0.70176 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 16.0395 eV 77.30 nm f=0.7491 =0.000 + 1A -> 5A -0.16616 + 1A -> 6A 0.68767 + 1B -> 5B 0.70176 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 17.9710 eV 68.99 nm f=0.0000 =0.000 + 1A -> 7A -0.70609 + 1B -> 7B -0.70609 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 18.4465 eV 67.21 nm f=0.0000 =2.000 + 1A -> 9A -0.70436 + 1B -> 8B 0.66183 + 1B -> 9B 0.24895 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 18.4465 eV 67.21 nm f=0.0000 =2.000 + 1A -> 8A -0.70436 + 1B -> 8B 0.24895 + 1B -> 9B -0.66183 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 19.6520 eV 63.09 nm f=0.0000 =0.000 + 1A -> 8A -0.53209 + 1A -> 9A -0.46570 + 1B -> 8B -0.59138 + 1B -> 9B 0.38765 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:25:31 2021, MaxMem= 33554432 cpu: 10.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 27 3.495993 + Leave Link 108 at Tue Jan 19 19:25:31 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 1.850000( 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 Tue Jan 19 19:25:31 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 0.2860417344 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:25:31 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= 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 Tue Jan 19 19:25:32 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:25:32 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:25:32 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:25:32 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 R1 and R2 ints in memory in canonical form, NReq=8160732. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.01835209129835 + DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.01835209129835 IErMin= 1 ErrMin= 1.38D-03 + ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-05 BMatP= 4.66D-05 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.666 Goal= None Shift= 0.000 + Gap= 1.666 Goal= None Shift= 0.000 + GapD= 1.666 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=5.90D-05 MaxDP=1.34D-03 OVMax= 3.84D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.01836990951635 Delta-E= -0.000017818218 Rises=F Damp=F + DIIS: error= 9.35D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.01836990951635 IErMin= 2 ErrMin= 9.35D-05 + ErrMax= 9.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 4.66D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.556D-01 0.944D+00 + Coeff: 0.556D-01 0.944D+00 + Gap= 0.164 Goal= None Shift= 0.000 + Gap= 0.164 Goal= None Shift= 0.000 + RMSDP=7.60D-06 MaxDP=1.47D-04 DE=-1.78D-05 OVMax= 4.01D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.01837003591069 Delta-E= -0.000000126394 Rises=F Damp=F + DIIS: error= 5.23D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.01837003591069 IErMin= 1 ErrMin= 5.23D-06 + ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 1.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.164 Goal= None Shift= 0.000 + Gap= 0.164 Goal= None Shift= 0.000 + RMSDP=7.60D-06 MaxDP=1.47D-04 DE=-1.26D-07 OVMax= 2.03D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.01837003639823 Delta-E= -0.000000000488 Rises=F Damp=F + DIIS: error= 4.96D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.01837003639823 IErMin= 2 ErrMin= 4.96D-07 + ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-12 BMatP= 1.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.362D-01 0.964D+00 + Coeff: 0.362D-01 0.964D+00 + Gap= 0.164 Goal= None Shift= 0.000 + Gap= 0.164 Goal= None Shift= 0.000 + RMSDP=4.01D-08 MaxDP=5.30D-07 DE=-4.88D-10 OVMax= 1.99D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.01837003640298 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.24D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.01837003640298 IErMin= 3 ErrMin= 3.24D-08 + ErrMax= 3.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-14 BMatP= 8.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.456D-02 0.193D-01 0.985D+00 + Coeff: -0.456D-02 0.193D-01 0.985D+00 + Gap= 0.164 Goal= None Shift= 0.000 + Gap= 0.164 Goal= None Shift= 0.000 + RMSDP=3.89D-09 MaxDP=8.47D-08 DE=-4.75D-12 OVMax= 1.40D-07 + + SCF Done: E(UB3LYP) = -1.01837003640 A.U. after 5 cycles + NFock= 5 Conv=0.39D-08 -V/T= 2.3228 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.698578301718D-01 PE=-2.438488856526D+00 EE= 3.642192555784D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:25:33 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12504498D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12504498D+02 + + Leave Link 801 at Tue Jan 19 19:25:33 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -2.513596629431344 + Root 2 : 6.293537800107470 + Root 3 : 11.016010446854070 + Root 4 : 11.886372205055610 + Root 5 : 12.614953477566160 + Root 6 : 13.459126210571560 + Root 7 : 13.799051780242920 + Root 8 : 13.799051780254680 + Root 9 : 15.423276889039000 + Root 10 : 15.986814505376740 + Root 11 : 15.986814505387980 + Root 12 : 17.684792774933410 + Root 13 : 18.225274974229330 + Root 14 : 18.225275223474070 + Root 15 : 19.446310115819550 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001920970431977 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001785093646879 + Root 7 not converged, maximum delta is 0.001336369589072 + Root 8 not converged, maximum delta is 0.001336369589138 + Root 9 not converged, maximum delta is 0.001384986726087 + Root 10 not converged, maximum delta is 0.001329345219088 + Root 11 not converged, maximum delta is 0.001329345219097 + Root 12 not converged, maximum delta is 0.002148109382536 + Root 13 not converged, maximum delta is 0.046600083519745 + Root 14 not converged, maximum delta is 0.046595780829593 + Root 15 not converged, maximum delta is 0.001189946798881 + Excitation Energies [eV] at current iteration: + Root 1 : -2.513673259072548 Change is -0.000076629641204 + Root 2 : 6.293433180158685 Change is -0.000104619948785 + Root 3 : 11.015791294200370 Change is -0.000219152653700 + Root 4 : 11.885909388100940 Change is -0.000462816954674 + Root 5 : 12.614568965584780 Change is -0.000384511981373 + Root 6 : 13.458633607361890 Change is -0.000492603209674 + Root 7 : 13.798829420818120 Change is -0.000222359424800 + Root 8 : 13.798829420829990 Change is -0.000222359424682 + Root 9 : 15.421972633563760 Change is -0.001304255475242 + Root 10 : 15.986564171457480 Change is -0.000250333919257 + Root 11 : 15.986564171468740 Change is -0.000250333919242 + Root 12 : 17.682414707092420 Change is -0.002378067840996 + Root 13 : 18.225075902645360 Change is -0.000199071583967 + Root 14 : 18.225075962858810 Change is -0.000199260615259 + Root 15 : 19.446047395280740 Change is -0.000262720538817 + Iteration 3 Dimension 82 NMult 60 NNew 22 + CISAX will form 22 AO SS matrices at one time. + NMat= 22 NSing= 22 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.011516301803095 + Root 8 not converged, maximum delta is 0.011516301803311 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.391402442408842 + Root 11 not converged, maximum delta is 0.391402442408636 + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.179435124776227 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.179433760254581 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.513670760584716 Change is 0.000002498487832 + Root 2 : 6.293433150633682 Change is -0.000000029525003 + Root 3 : 11.015791272746670 Change is -0.000000021453702 + Root 4 : 11.885908842057450 Change is -0.000000546043491 + Root 5 : 12.614568945153440 Change is -0.000000020431340 + Root 6 : 13.458633082638450 Change is -0.000000524723439 + Root 7 : 13.798829257011350 Change is -0.000000163806768 + Root 8 : 13.798829257023260 Change is -0.000000163806729 + Root 9 : 15.421972378843950 Change is -0.000000254719812 + Root 10 : 15.986564067698650 Change is -0.000000103758835 + Root 11 : 15.986564067702300 Change is -0.000000103766442 + Root 12 : 17.682414001483530 Change is -0.000000705608891 + Root 13 : 18.225075688349850 Change is -0.000000274508963 + Root 14 : 18.225075688436120 Change is -0.000000214209236 + Root 15 : 19.446047029726830 Change is -0.000000365553907 + Iteration 4 Dimension 83 NMult 82 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. + DSYEVD-2 returned Info= 167 IAlg= 4 N= 83 NDim= 83 NE2= 292609 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 not converged, maximum delta is 0.009548871517421 + Root 8 not converged, maximum delta is 0.009548871517640 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.389391246733776 + Root 11 not converged, maximum delta is 0.389391246733573 + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.059750976245508 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.059750188709162 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.513670760584385 Change is 0.000000000000331 + Root 2 : 6.293433150632983 Change is -0.000000000000699 + Root 3 : 11.015791272746690 Change is 0.000000000000026 + Root 4 : 11.885908842057450 Change is 0.000000000000000 + Root 5 : 12.614568945153550 Change is 0.000000000000104 + Root 6 : 13.458633082638470 Change is 0.000000000000020 + Root 7 : 13.798829257011200 Change is -0.000000000000151 + Root 8 : 13.798829257023070 Change is -0.000000000000190 + Root 9 : 15.421972378843940 Change is -0.000000000000012 + Root 10 : 15.986564067694830 Change is -0.000000000003819 + Root 11 : 15.986564067706120 Change is 0.000000000003822 + Root 12 : 17.682414001483560 Change is 0.000000000000036 + Root 13 : 18.225075688101750 Change is -0.000000000334375 + Root 14 : 18.225075688349130 Change is -0.000000000000722 + Root 15 : 19.446046674234280 Change is -0.000000355492546 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.017 Y2= 0.017 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= 1.134 Y2= 0.134 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-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= 1.002 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= 1.023 Y2= 0.023 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= 7 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= 8 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= 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= 2.000 S2= 2.000 + 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 + ExtSpn: IState= 11 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= 12 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= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.8863 3.5579 0.5486 + 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 -0.0993 0.0099 0.0032 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -1.3797 -0.1225 0.0000 1.9185 0.7514 + 11 -0.1225 1.3797 0.0000 1.9185 0.7514 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4322 0.1868 0.5383 + 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 0.0348 0.0012 0.0016 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.6585 0.0585 0.0000 0.4371 0.4960 + 11 0.0585 -0.6585 0.0000 0.4371 0.4960 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 -0.1022 1.1511 0.0000 + 11 1.1511 0.1022 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1420 -0.8577 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 -1.5108 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 -0.9057 -0.9057 -0.7670 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1217 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 1.1511 0.1022 + 11 0.0000 0.0000 0.0000 0.0000 0.1022 -1.1511 + 12 0.1996 0.1996 -2.3193 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.4348 -0.2375 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 -99.6924 99.6924 0.0000 0.0000 + 11 99.6924 -99.6924 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8152 0.8152 0.5434 + 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 -0.0035 0.0035 0.0023 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.9085 -0.0072 0.0000 0.9157 0.6105 + 11 -0.0072 -0.9085 0.0000 0.9157 0.6105 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.5137 eV -493.24 nm f=-0.0000 =2.000 + 1A -> 2A -0.70565 + 1B -> 2B 0.70565 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.11074574113 + 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 6.2934 eV 197.01 nm f=0.5486 =0.000 + 1A -> 2A 0.74295 + 1A -> 4A 0.12155 + 1B -> 2B 0.74295 + 1B -> 4B 0.12155 + 1A <- 2A -0.25364 + 1B <- 2B -0.25364 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.0158 eV 112.55 nm f=0.0000 =2.000 + 1A -> 3A -0.70663 + 1B -> 3B 0.70663 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.8859 eV 104.31 nm f=0.0000 =2.000 + 1A -> 4A 0.70148 + 1B -> 4B -0.70148 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.6146 eV 98.29 nm f=0.0000 =0.000 + 1A -> 3A 0.70645 + 1B -> 3B 0.70645 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 13.4586 eV 92.12 nm f=0.0032 =0.000 + 1A -> 2A 0.15128 + 1A -> 4A -0.69883 + 1B -> 2B 0.15128 + 1B -> 4B -0.69883 + 1A <- 2A -0.10370 + 1B <- 2B -0.10370 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.7988 eV 89.85 nm f=0.0000 =2.000 + 1A -> 5A 0.68463 + 1A -> 6A -0.17844 + 1B -> 5B 0.17829 + 1B -> 6B -0.68467 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.7988 eV 89.85 nm f=0.0000 =2.000 + 1A -> 5A 0.17844 + 1A -> 6A 0.68463 + 1B -> 5B -0.68467 + 1B -> 6B -0.17829 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 15.4220 eV 80.39 nm f=0.0000 =2.000 + 1A -> 7A 0.70674 + 1B -> 7B -0.70674 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.9866 eV 77.56 nm f=0.7514 =0.000 + 1A -> 5A -0.70532 + 1B -> 6B -0.70533 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 15.9866 eV 77.56 nm f=0.7514 =0.000 + 1A -> 6A 0.70532 + 1B -> 5B 0.70533 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 17.6824 eV 70.12 nm f=0.0000 =0.000 + 1A -> 7A -0.70612 + 1B -> 7B -0.70612 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 18.2251 eV 68.03 nm f=0.0000 =2.000 + 1A -> 8A 0.34798 + 1A -> 9A -0.61557 + 1B -> 8B 0.61559 + 1B -> 9B -0.34794 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 18.2251 eV 68.03 nm f=0.0000 =2.000 + 1A -> 8A -0.61557 + 1A -> 9A -0.34798 + 1B -> 8B 0.34794 + 1B -> 9B 0.61559 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 19.4460 eV 63.76 nm f=0.0000 =0.000 + 1A -> 8A -0.13420 + 1A -> 9A -0.69426 + 1B -> 8B -0.69425 + 1B -> 9B -0.13424 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:25:44 2021, MaxMem= 33554432 cpu: 9.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 28 3.590480 + Leave Link 108 at Tue Jan 19 19:25:44 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 Tue Jan 19 19:25:44 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:25:44 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 Tue Jan 19 19:25:45 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:25:45 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:25:45 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:25:45 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 R1 and R2 ints in memory in canonical form, NReq=8160732. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.01255103255027 + DIIS: error= 1.28D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.01255103255027 IErMin= 1 ErrMin= 1.28D-03 + ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-05 BMatP= 4.01D-05 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.702 Goal= None Shift= 0.000 + Gap= 1.702 Goal= None Shift= 0.000 + GapD= 1.702 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=5.63D-05 MaxDP=1.30D-03 OVMax= 3.62D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.01256675105842 Delta-E= -0.000015718508 Rises=F Damp=F + DIIS: error= 8.73D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.01256675105842 IErMin= 2 ErrMin= 8.73D-05 + ErrMax= 8.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 4.01D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.557D-01 0.944D+00 + Coeff: 0.557D-01 0.944D+00 + Gap= 0.156 Goal= None Shift= 0.000 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=7.29D-06 MaxDP=1.39D-04 DE=-1.57D-05 OVMax= 3.67D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.01256584900213 Delta-E= 0.000000902056 Rises=F Damp=F + DIIS: error= 5.03D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.01256584900213 IErMin= 1 ErrMin= 5.03D-06 + ErrMax= 5.03D-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= 0.156 Goal= None Shift= 0.000 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=7.29D-06 MaxDP=1.39D-04 DE= 9.02D-07 OVMax= 1.75D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.01256584938935 Delta-E= -0.000000000387 Rises=F Damp=F + DIIS: error= 3.86D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.01256584938935 IErMin= 2 ErrMin= 3.86D-07 + ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-12 BMatP= 1.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D-01 0.980D+00 + Coeff: 0.203D-01 0.980D+00 + Gap= 0.156 Goal= None Shift= 0.000 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=3.18D-08 MaxDP=4.21D-07 DE=-3.87D-10 OVMax= 1.65D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.01256584939261 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 3.46D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.01256584939261 IErMin= 3 ErrMin= 3.46D-08 + ErrMax= 3.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-14 BMatP= 6.10D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.461D-02 0.293D-01 0.975D+00 + Coeff: -0.461D-02 0.293D-01 0.975D+00 + Gap= 0.156 Goal= None Shift= 0.000 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=3.41D-09 MaxDP=8.29D-08 DE=-3.26D-12 OVMax= 1.35D-07 + + SCF Done: E(UB3LYP) = -1.01256584939 A.U. after 5 cycles + NFock= 5 Conv=0.34D-08 -V/T= 2.3175 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.685263059698D-01 PE=-2.417172581015D+00 EE= 3.575661053417D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:25:46 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12499829D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12499829D+02 + + Leave Link 801 at Tue Jan 19 19:25:46 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -2.557471902137341 + Root 2 : 6.102369450747419 + Root 3 : 10.984718935681320 + Root 4 : 11.789448695429460 + Root 5 : 12.570863401159690 + Root 6 : 13.328998548030250 + Root 7 : 13.789235653290910 + Root 8 : 13.789235653302070 + Root 9 : 15.119145438022550 + Root 10 : 15.940756273836260 + Root 11 : 15.940756273847740 + Root 12 : 17.407559797611050 + Root 13 : 18.013208488082040 + Root 14 : 18.013209145253860 + Root 15 : 19.248855653167860 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.002131074685002 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001706655193427 + Root 7 has converged. + Root 8 has converged. + Root 9 not converged, maximum delta is 0.001251343292179 + Root 10 not converged, maximum delta is 0.192786230162204 + Root 11 not converged, maximum delta is 0.192786230162181 + Root 12 not converged, maximum delta is 0.001734563903346 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.011777283917442 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.011770370109283 + Root 15 not converged, maximum delta is 0.001111298172644 + Excitation Energies [eV] at current iteration: + Root 1 : -2.557520458353949 Change is -0.000048556216607 + Root 2 : 6.102283173932531 Change is -0.000086276814889 + Root 3 : 10.984565863711390 Change is -0.000153071969930 + Root 4 : 11.789043602183120 Change is -0.000405093246339 + Root 5 : 12.570709446747670 Change is -0.000153954412016 + Root 6 : 13.328539636778530 Change is -0.000458911251724 + Root 7 : 13.789051534493000 Change is -0.000184118797906 + Root 8 : 13.789051534504140 Change is -0.000184118797936 + Root 9 : 15.118145600443700 Change is -0.000999837578852 + Root 10 : 15.940406061186060 Change is -0.000350212650201 + Root 11 : 15.940406061195510 Change is -0.000350212652231 + Root 12 : 17.405849012354840 Change is -0.001710785256204 + Root 13 : 18.013058386103890 Change is -0.000150759149980 + Root 14 : 18.013058424022500 Change is -0.000150064059547 + Root 15 : 19.248658081611060 Change is -0.000197571556797 + Iteration 3 Dimension 78 NMult 60 NNew 18 + CISAX will form 18 AO SS matrices at one time. + NMat= 18 NSing= 18 JSym2X= 0. + DSYEVD-2 returned Info= 157 IAlg= 4 N= 78 NDim= 78 NE2= 311366 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 not converged, maximum delta is 0.005594089227001 + Root 8 not converged, maximum delta is 0.005594089226597 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.351677469560973 + Root 11 not converged, maximum delta is 0.351677469561221 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.264202481279512 + Root 14 not converged, maximum delta is 0.264188991771996 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.557519519457436 Change is 0.000000938896512 + Root 2 : 6.102283138857688 Change is -0.000000035074843 + Root 3 : 10.984565856084730 Change is -0.000000007626659 + Root 4 : 11.789043421860250 Change is -0.000000180322874 + Root 5 : 12.570709328636430 Change is -0.000000118111240 + Root 6 : 13.328538419413010 Change is -0.000001217365513 + Root 7 : 13.789051529885490 Change is -0.000000004607510 + Root 8 : 13.789051529896700 Change is -0.000000004607438 + Root 9 : 15.118145220137310 Change is -0.000000380306392 + Root 10 : 15.940405878736930 Change is -0.000000182449132 + Root 11 : 15.940405878746560 Change is -0.000000182448951 + Root 12 : 17.405848420915600 Change is -0.000000591439238 + Root 13 : 18.013058292815290 Change is -0.000000093288596 + Root 14 : 18.013058293036380 Change is -0.000000130986112 + Root 15 : 19.248652247410390 Change is -0.000005834200667 + Iteration 4 Dimension 83 NMult 78 NNew 5 + CISAX will form 5 AO SS matrices at one time. + NMat= 5 NSing= 5 JSym2X= 0. + DSYEVD-2 returned Info= 167 IAlg= 4 N= 83 NDim= 83 NE2= 292609 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 not converged, maximum delta is 0.375073052102110 + Root 8 not converged, maximum delta is 0.375073052101668 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.009379603155174 + Root 11 not converged, maximum delta is 0.009379603155452 + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.125042038466564 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.125041995686046 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.557519519457260 Change is 0.000000000000177 + Root 2 : 6.102283138857957 Change is 0.000000000000270 + Root 3 : 10.984565856084700 Change is -0.000000000000038 + Root 4 : 11.789043421860150 Change is -0.000000000000098 + Root 5 : 12.570709328636460 Change is 0.000000000000026 + Root 6 : 13.328538419412960 Change is -0.000000000000056 + Root 7 : 13.789051408217300 Change is -0.000000121668194 + Root 8 : 13.789051408223200 Change is -0.000000121673496 + Root 9 : 15.118145220137300 Change is -0.000000000000012 + Root 10 : 15.940405878731760 Change is -0.000000000005166 + Root 11 : 15.940405878741700 Change is -0.000000000004858 + Root 12 : 17.405848420915570 Change is -0.000000000000033 + Root 13 : 18.013058292709160 Change is -0.000000000327221 + Root 14 : 18.013058292816190 Change is 0.000000000000903 + Root 15 : 19.248652091966630 Change is -0.000000155443765 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 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= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.148 Y2= 0.148 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= 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= 1.006 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= 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= 1.024 Y2= 0.024 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= 1.002 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= 8 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= 9 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= 10 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= 11 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= 12 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= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.8984 3.6038 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 -0.1311 0.0172 0.0056 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -1.3185 -0.4372 0.0000 1.9296 0.7536 + 11 -0.4372 1.3185 0.0000 1.9296 0.7536 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4215 0.1777 0.5283 + 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 0.0491 0.0024 0.0033 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.6249 0.2072 0.0000 0.4334 0.4933 + 11 0.2072 -0.6249 0.0000 0.4334 0.4933 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 -0.3720 1.1219 0.0000 + 11 1.1219 0.3720 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1490 -0.8934 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 -1.5136 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 -0.9072 -0.9072 -0.7659 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1763 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 1.1219 0.3720 + 11 0.0000 0.0000 0.0000 0.0000 0.3720 -1.1219 + 12 0.1848 0.1848 -2.3529 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.4484 -0.2415 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 -346.8227 346.8227 0.0000 0.0000 + 11 346.8227 -346.8227 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.8002 0.8002 0.5335 + 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 -0.0064 0.0064 0.0043 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.8239 -0.0906 0.0000 0.9145 0.6097 + 11 -0.0906 -0.8239 0.0000 0.9145 0.6097 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.5575 eV -484.78 nm f=-0.0000 =2.000 + 1A -> 2A -0.70371 + 1B -> 2B 0.70371 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.10655296642 + 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 6.1023 eV 203.18 nm f=0.5388 =0.000 + 1A -> 2A 0.74817 + 1A -> 4A 0.11798 + 1B -> 2B 0.74817 + 1B -> 4B 0.11798 + 1A <- 2A -0.26693 + 1B <- 2B -0.26693 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.9846 eV 112.87 nm f=0.0000 =2.000 + 1A -> 3A -0.70668 + 1B -> 3B 0.70668 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.7890 eV 105.17 nm f=0.0000 =2.000 + 1A -> 4A 0.70182 + 1B -> 4B -0.70182 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.5707 eV 98.63 nm f=0.0000 =0.000 + 1A -> 3A 0.70644 + 1B -> 3B 0.70644 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 13.3285 eV 93.02 nm f=0.0056 =0.000 + 1A -> 2A 0.14915 + 1A -> 4A -0.69942 + 1B -> 2B 0.14915 + 1B -> 4B -0.69942 + 1A <- 2A -0.10467 + 1B <- 2B -0.10467 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.7891 eV 89.91 nm f=0.0000 =2.000 + 1A -> 5A -0.13052 + 1A -> 6A 0.69536 + 1B -> 5B 0.13049 + 1B -> 6B -0.69537 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.7891 eV 89.91 nm f=0.0000 =2.000 + 1A -> 5A 0.69536 + 1A -> 6A 0.13052 + 1B -> 5B -0.69537 + 1B -> 6B -0.13049 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 15.1181 eV 82.01 nm f=0.0000 =2.000 + 1A -> 7A 0.70687 + 1B -> 7B -0.70687 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.9404 eV 77.78 nm f=0.7536 =0.000 + 1A -> 5A -0.47303 + 1A -> 6A -0.52602 + 1B -> 5B -0.47305 + 1B -> 6B -0.52600 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 15.9404 eV 77.78 nm f=0.7536 =0.000 + 1A -> 5A 0.52602 + 1A -> 6A -0.47303 + 1B -> 5B 0.52600 + 1B -> 6B -0.47305 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 17.4058 eV 71.23 nm f=0.0000 =0.000 + 1A -> 7A -0.70616 + 1B -> 7B -0.70616 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 18.0131 eV 68.83 nm f=0.0000 =2.000 + 1A -> 8A -0.70636 + 1B -> 8B 0.70636 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 18.0131 eV 68.83 nm f=0.0000 =2.000 + 1A -> 9A -0.70636 + 1B -> 9B 0.70636 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 19.2487 eV 64.41 nm f=0.0000 =0.000 + 1A -> 8A -0.41258 + 1A -> 9A -0.57426 + 1B -> 8B -0.41254 + 1B -> 9B -0.57429 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:25:58 2021, MaxMem= 33554432 cpu: 10.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 29 3.684966 + Leave Link 108 at Tue Jan 19 19:25:58 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 Tue Jan 19 19:25:58 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:25:58 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 Tue Jan 19 19:25:59 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:25:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:25:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:25:59 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 R1 and R2 ints in memory in canonical form, NReq=8160732. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.00701331263694 + DIIS: error= 1.19D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.00701331263694 IErMin= 1 ErrMin= 1.19D-03 + ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 3.47D-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= 1.732 Goal= None Shift= 0.000 + Gap= 1.732 Goal= None Shift= 0.000 + GapD= 1.732 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=5.39D-05 MaxDP=1.25D-03 OVMax= 3.41D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.00702719814890 Delta-E= -0.000013885512 Rises=F Damp=F + DIIS: error= 8.21D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.00702719814890 IErMin= 2 ErrMin= 8.21D-05 + ErrMax= 8.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 3.47D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.558D-01 0.944D+00 + Coeff: 0.558D-01 0.944D+00 + Gap= 0.149 Goal= None Shift= 0.000 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=7.01D-06 MaxDP=1.31D-04 DE=-1.39D-05 OVMax= 3.36D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.00702514381390 Delta-E= 0.000002054335 Rises=F Damp=F + DIIS: error= 4.95D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.00702514381390 IErMin= 1 ErrMin= 4.95D-06 + ErrMax= 4.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 1.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.149 Goal= None Shift= 0.000 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=7.01D-06 MaxDP=1.31D-04 DE= 2.05D-06 OVMax= 1.52D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.00702514416091 Delta-E= -0.000000000347 Rises=F Damp=F + DIIS: error= 2.99D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.00702514416091 IErMin= 2 ErrMin= 2.99D-07 + ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 1.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.653D-03 0.100D+01 + Coeff: -0.653D-03 0.100D+01 + Gap= 0.149 Goal= None Shift= 0.000 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=2.81D-08 MaxDP=3.80D-07 DE=-3.47D-10 OVMax= 1.44D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.00702514416330 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.77D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.00702514416330 IErMin= 3 ErrMin= 3.77D-08 + ErrMax= 3.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-14 BMatP= 4.94D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.405D-02 0.502D-01 0.954D+00 + Coeff: -0.405D-02 0.502D-01 0.954D+00 + Gap= 0.149 Goal= None Shift= 0.000 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=3.75D-09 MaxDP=1.22D-07 DE=-2.39D-12 OVMax= 3.17D-07 + + SCF Done: E(UB3LYP) = -1.00702514416 A.U. after 5 cycles + NFock= 5 Conv=0.37D-08 -V/T= 2.3117 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.677064970589D-01 PE=-2.397259664928D+00 EE= 3.511550962240D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:26:00 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12495476D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12495476D+02 + + Leave Link 801 at Tue Jan 19 19:26:00 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 809553 trying DSYEV. + DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 809553 trying DSYEV. + Excitation Energies [eV] at current iteration: + Root 1 : -2.582944926378308 + Root 2 : 5.917418925488757 + Root 3 : 10.955491448029280 + Root 4 : 11.699440124940190 + Root 5 : 12.530474463764650 + Root 6 : 13.209362071322550 + Root 7 : 13.785454273588690 + Root 8 : 13.785454273601120 + Root 9 : 14.832655132888660 + Root 10 : 15.901033409788700 + Root 11 : 15.901033409802000 + Root 12 : 17.144218245602590 + Root 13 : 17.810255499478630 + Root 14 : 17.810255659630610 + Root 15 : 19.059628401403470 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 404776 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.002199392310669 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001834350549730 + Root 7 not converged, maximum delta is 0.002796455709958 + Root 8 not converged, maximum delta is 0.002796455709965 + Root 9 not converged, maximum delta is 0.001130317999154 + Root 10 not converged, maximum delta is 0.001256087213921 + Root 11 not converged, maximum delta is 0.001256087213431 + Root 12 not converged, maximum delta is 0.001479026781468 + Root 13 not converged, maximum delta is 0.273698265542579 + Root 14 not converged, maximum delta is 0.273699443955676 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.582984275299304 Change is -0.000039348920997 + Root 2 : 5.917337906595630 Change is -0.000081018893128 + Root 3 : 10.955387164962310 Change is -0.000104283066964 + Root 4 : 11.699029886172760 Change is -0.000410238767428 + Root 5 : 12.530341931632620 Change is -0.000132532132029 + Root 6 : 13.208836504717380 Change is -0.000525566605176 + Root 7 : 13.785251274795310 Change is -0.000202998793387 + Root 8 : 13.785251274807530 Change is -0.000202998793595 + Root 9 : 14.831893872439880 Change is -0.000761260448784 + Root 10 : 15.900718996832950 Change is -0.000314412955754 + Root 11 : 15.900718996846230 Change is -0.000314412955772 + Root 12 : 17.143166794049450 Change is -0.001051451553147 + Root 13 : 17.810088527800400 Change is -0.000166971678234 + Root 14 : 17.810088536497840 Change is -0.000167123132766 + Root 15 : 19.059447258082980 Change is -0.000181143320494 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 not converged, maximum delta is 0.094920682072125 + Root 8 not converged, maximum delta is 0.094920682072114 + Root 9 has converged. + Root 10 has converged. + Root 11 has converged. + Root 12 has converged. + Root 13 not converged, maximum delta is 0.290581345834673 + Root 14 not converged, maximum delta is 0.290586758421083 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.582983289833148 Change is 0.000000985466157 + Root 2 : 5.917337882681401 Change is -0.000000023914228 + Root 3 : 10.955387117891510 Change is -0.000000047070804 + Root 4 : 11.699029692408150 Change is -0.000000193764611 + Root 5 : 12.530341921973610 Change is -0.000000009659009 + Root 6 : 13.208836228088300 Change is -0.000000276629079 + Root 7 : 13.785251162522350 Change is -0.000000112272952 + Root 8 : 13.785251162534140 Change is -0.000000112273387 + Root 9 : 14.831893588691810 Change is -0.000000283748067 + Root 10 : 15.900718642733900 Change is -0.000000354099044 + Root 11 : 15.900718642747670 Change is -0.000000354098563 + Root 12 : 17.143166527761920 Change is -0.000000266287530 + Root 13 : 17.810088093584870 Change is -0.000000434215525 + Root 14 : 17.810088126081990 Change is -0.000000410415855 + Root 15 : 19.059447195019600 Change is -0.000000063063375 + Iteration 4 Dimension 82 NMult 80 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 not converged, maximum delta is 0.091340371591337 + Root 8 not converged, maximum delta is 0.091340371591236 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.093303130856710 + Root 11 not converged, maximum delta is 0.093303130856776 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.111134613660062 + Root 14 not converged, maximum delta is 0.111139024738579 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.582983289833227 Change is -0.000000000000079 + Root 2 : 5.917337882681623 Change is 0.000000000000222 + Root 3 : 10.955387117891400 Change is -0.000000000000112 + Root 4 : 11.699029692408110 Change is -0.000000000000042 + Root 5 : 12.530341921973600 Change is -0.000000000000012 + Root 6 : 13.208836228088330 Change is 0.000000000000032 + Root 7 : 13.785251162521870 Change is -0.000000000000483 + Root 8 : 13.785251162534280 Change is 0.000000000000139 + Root 9 : 14.831893588691800 Change is -0.000000000000006 + Root 10 : 15.900718642734170 Change is 0.000000000000263 + Root 11 : 15.900718642747020 Change is -0.000000000000643 + Root 12 : 17.143166527761940 Change is 0.000000000000024 + Root 13 : 17.810088092218750 Change is -0.000000001366119 + Root 14 : 17.810088092612690 Change is -0.000000033469295 + Root 15 : 19.059446435245970 Change is -0.000000759773634 + Iteration 5 Dimension 83 NMult 82 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 has converged. + Root 7 not converged, maximum delta is 0.007418818413070 + Root 8 not converged, maximum delta is 0.007418818412904 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.029592141952072 + Root 11 not converged, maximum delta is 0.029592141951863 + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.088556636559979 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.088556487940907 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.582983289833323 Change is -0.000000000000096 + Root 2 : 5.917337882681540 Change is -0.000000000000083 + Root 3 : 10.955387117891460 Change is 0.000000000000060 + Root 4 : 11.699029692408140 Change is 0.000000000000036 + Root 5 : 12.530341921973610 Change is 0.000000000000012 + Root 6 : 13.208836228088250 Change is -0.000000000000082 + Root 7 : 13.785251162521820 Change is -0.000000000000048 + Root 8 : 13.785251162534290 Change is 0.000000000000012 + Root 9 : 14.831893588691810 Change is 0.000000000000006 + Root 10 : 15.900718642734330 Change is 0.000000000000166 + Root 11 : 15.900718642746450 Change is -0.000000000000574 + Root 12 : 17.143166527761940 Change is -0.000000000000003 + Root 13 : 17.810088092181510 Change is -0.000000000431188 + Root 14 : 17.810088092217570 Change is -0.000000000001178 + Root 15 : 19.059446386737900 Change is -0.000000048508063 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.006 Y2= 0.006 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= 1.163 Y2= 0.163 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= 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= 1.006 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 + ExtSpn: IState= 5 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= 6 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= 0.000 S2= 0.000 + ExtSpn: IState= 7 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= 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= 2.000 S2= 2.000 + ExtSpn: IState= 9 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= 10 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= 11 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 + ExtSpn: IState= 12 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= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.9091 3.6448 0.5284 + 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 -0.1615 0.0261 0.0084 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -1.3928 0.0022 0.0000 1.9398 0.7557 + 11 0.0022 1.3928 0.0000 1.9398 0.7557 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4109 0.1689 0.5177 + 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 0.0624 0.0039 0.0054 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.6558 -0.0010 0.0000 0.4300 0.4906 + 11 -0.0010 -0.6558 0.0000 0.4300 0.4906 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0019 1.2083 0.0000 + 11 1.2083 -0.0019 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1531 -0.9297 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 -1.5142 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 -0.9084 -0.9084 -0.7620 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.2300 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 1.2083 -0.0019 + 11 0.0000 0.0000 0.0000 0.0000 -0.0019 -1.2083 + 12 0.1688 0.1688 -2.3871 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.4632 -0.2409 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 1.8468 -1.8467 0.0000 0.0000 + 11 -1.8467 1.8468 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.7845 0.7845 0.5230 + 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 -0.0101 0.0101 0.0067 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.9133 0.0000 0.0000 0.9133 0.6089 + 11 0.0000 -0.9133 0.0000 0.9133 0.6089 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.5830 eV -480.00 nm f=-0.0000 =2.000 + 1A -> 2A -0.70300 + 1B -> 2B 0.70300 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.10194803758 + 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 5.9173 eV 209.53 nm f=0.5284 =0.000 + 1A -> 2A 0.75360 + 1A -> 4A 0.11449 + 1B -> 2B 0.75360 + 1B -> 4B 0.11449 + 1A <- 2A -0.28037 + 1B <- 2B -0.28037 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.9554 eV 113.17 nm f=0.0000 =2.000 + 1A -> 3A -0.70673 + 1B -> 3B 0.70673 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.6990 eV 105.98 nm f=0.0000 =2.000 + 1A -> 4A 0.70212 + 1B -> 4B -0.70212 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.5303 eV 98.95 nm f=0.0000 =0.000 + 1A -> 3A 0.70644 + 1B -> 3B 0.70644 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 13.2088 eV 93.86 nm f=0.0084 =0.000 + 1A -> 2A 0.14709 + 1A -> 4A -0.69998 + 1B -> 2B 0.14709 + 1B -> 4B -0.69998 + 1A <- 2A -0.10556 + 1B <- 2B -0.10556 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.7853 eV 89.94 nm f=0.0000 =2.000 + 1A -> 5A 0.67259 + 1A -> 6A -0.21951 + 1B -> 5B -0.67262 + 1B -> 6B 0.21943 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.7853 eV 89.94 nm f=0.0000 =2.000 + 1A -> 5A 0.21951 + 1A -> 6A 0.67259 + 1B -> 5B -0.21943 + 1B -> 6B -0.67262 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.8319 eV 83.59 nm f=0.0000 =2.000 + 1A -> 7A 0.70699 + 1B -> 7B -0.70699 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.9007 eV 77.97 nm f=0.7557 =0.000 + 1A -> 5A -0.66729 + 1A -> 6A 0.23485 + 1B -> 5B -0.66732 + 1B -> 6B 0.23476 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 15.9007 eV 77.97 nm f=0.7557 =0.000 + 1A -> 5A 0.23485 + 1A -> 6A 0.66729 + 1B -> 5B 0.23476 + 1B -> 6B 0.66732 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 17.1432 eV 72.32 nm f=0.0000 =0.000 + 1A -> 7A -0.70620 + 1B -> 7B -0.70620 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 17.8101 eV 69.61 nm f=0.0000 =2.000 + 1A -> 8A -0.54448 + 1A -> 9A -0.45123 + 1B -> 8B 0.45125 + 1B -> 9B 0.54446 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 17.8101 eV 69.61 nm f=0.0000 =2.000 + 1A -> 8A -0.45123 + 1A -> 9A 0.54448 + 1B -> 8B -0.54446 + 1B -> 9B 0.45125 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 19.0594 eV 65.05 nm f=0.0000 =0.000 + 1A -> 8A -0.65963 + 1A -> 9A -0.25474 + 1B -> 8B -0.25476 + 1B -> 9B -0.65962 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:26:11 2021, MaxMem= 33554432 cpu: 10.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 30 3.779452 + Leave Link 108 at Tue Jan 19 19:26:11 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 Tue Jan 19 19:26:11 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 0.2645886043 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:26:11 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= 1.50D-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 Tue Jan 19 19:26:11 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:26:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:26:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:26:12 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 R1 and R2 ints in memory in canonical form, NReq=8160732. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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= -1.00173090227976 + DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.00173090227976 IErMin= 1 ErrMin= 1.11D-03 + ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-05 BMatP= 3.01D-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= 1.753 Goal= None Shift= 0.000 + Gap= 1.753 Goal= None Shift= 0.000 + GapD= 1.753 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=5.20D-05 MaxDP=1.21D-03 OVMax= 3.22D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.00174319215037 Delta-E= -0.000012289871 Rises=F Damp=F + DIIS: error= 7.75D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.00174319215037 IErMin= 2 ErrMin= 7.75D-05 + ErrMax= 7.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 3.01D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.559D-01 0.944D+00 + Coeff: 0.559D-01 0.944D+00 + Gap= 0.141 Goal= None Shift= 0.000 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=6.77D-06 MaxDP=1.24D-04 DE=-1.23D-05 OVMax= 3.08D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.00174052827669 Delta-E= 0.000002663874 Rises=F Damp=F + DIIS: error= 5.07D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.00174052827669 IErMin= 1 ErrMin= 5.07D-06 + ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 1.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.141 Goal= None Shift= 0.000 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=6.77D-06 MaxDP=1.24D-04 DE= 2.66D-06 OVMax= 1.44D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.00174052854844 Delta-E= -0.000000000272 Rises=F Damp=F + DIIS: error= 1.42D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.00174052854844 IErMin= 2 ErrMin= 1.42D-06 + ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 1.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.210D-01 0.979D+00 + Coeff: 0.210D-01 0.979D+00 + Gap= 0.141 Goal= None Shift= 0.000 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=1.54D-07 MaxDP=3.51D-06 DE=-2.72D-10 OVMax= 1.92D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.00174052834434 Delta-E= 0.000000000204 Rises=F Damp=F + DIIS: error= 4.07D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -1.00174052854844 IErMin= 2 ErrMin= 1.42D-06 + ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-10 BMatP= 4.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D-01 0.743D+00 0.267D+00 + Coeff: -0.105D-01 0.743D+00 0.267D+00 + Gap= 0.141 Goal= None Shift= 0.000 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=1.15D-07 MaxDP=2.64D-06 DE= 2.04D-10 OVMax= 1.45D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -1.00174052857857 Delta-E= -0.000000000234 Rises=F Damp=F + DIIS: error= 7.68D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.00174052857857 IErMin= 4 ErrMin= 7.68D-08 + ErrMax= 7.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 4.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-02 0.410D-01 0.322D-01 0.930D+00 + Coeff: -0.280D-02 0.410D-01 0.322D-01 0.930D+00 + Gap= 0.141 Goal= None Shift= 0.000 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=2.75D-09 MaxDP=8.64D-08 DE=-2.34D-10 OVMax= 2.82D-07 + + SCF Done: E(UB3LYP) = -1.00174052858 A.U. after 6 cycles + NFock= 6 Conv=0.28D-08 -V/T= 2.3055 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.673454325161D-01 PE=-2.378650967434D+00 EE= 3.449764020445D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:26:13 2021, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12489632D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12489632D+02 + + Leave Link 801 at Tue Jan 19 19:26:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.593515344349249 + Root 2 : 5.738454144881127 + Root 3 : 10.927648015331290 + Root 4 : 11.615806165242680 + Root 5 : 12.492956902936590 + Root 6 : 13.099174946830590 + Root 7 : 13.787269744705940 + Root 8 : 13.787269744717010 + Root 9 : 14.565010971012800 + Root 10 : 15.867487950984890 + Root 11 : 15.867487950999710 + Root 12 : 16.896169461139380 + Root 13 : 17.615966140048840 + Root 14 : 17.615966202287460 + Root 15 : 18.878283459182160 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.002392942812144 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001889334260525 + Root 7 not converged, maximum delta is 0.024548732009494 + Root 8 not converged, maximum delta is 0.024548732009309 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.001929478457692 + Root 11 not converged, maximum delta is 0.001929478457864 + Root 12 not converged, maximum delta is 0.001038035675285 + Root 13 not converged, maximum delta is 0.123967087736414 + Root 14 not converged, maximum delta is 0.123966758048361 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.593613971605007 Change is -0.000098627255758 + Root 2 : 5.738376872801884 Change is -0.000077272079243 + Root 3 : 10.927496961425370 Change is -0.000151053905914 + Root 4 : 11.615337080865830 Change is -0.000469084376847 + Root 5 : 12.492824845715680 Change is -0.000132057220913 + Root 6 : 13.098656930633530 Change is -0.000518016197059 + Root 7 : 13.786990243093130 Change is -0.000279501612812 + Root 8 : 13.786990243104230 Change is -0.000279501612782 + Root 9 : 14.564369042464120 Change is -0.000641928548685 + Root 10 : 15.867215115044320 Change is -0.000272835940564 + Root 11 : 15.867215115059030 Change is -0.000272835940685 + Root 12 : 16.895502069729720 Change is -0.000667391409661 + Root 13 : 17.615878510017290 Change is -0.000087630031554 + Root 14 : 17.615878567792050 Change is -0.000087634495409 + Root 15 : 18.878171160872360 Change is -0.000112298309802 + Iteration 3 Dimension 78 NMult 60 NNew 18 + CISAX will form 18 AO SS matrices at one time. + NMat= 18 NSing= 18 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 not converged, maximum delta is 0.047921353777081 + Root 8 not converged, maximum delta is 0.047921353776828 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.105835467761211 + Root 11 not converged, maximum delta is 0.105835467760953 + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.157139663694786 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.157153228419558 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.593613929985952 Change is 0.000000041619055 + Root 2 : 5.738376846124348 Change is -0.000000026677536 + Root 3 : 10.927496961425370 Change is 0.000000000000000 + Root 4 : 11.615336913844430 Change is -0.000000167021405 + Root 5 : 12.492824827916200 Change is -0.000000017799475 + Root 6 : 13.098656749238110 Change is -0.000000181395416 + Root 7 : 13.786990118474940 Change is -0.000000124618194 + Root 8 : 13.786990118485960 Change is -0.000000124618266 + Root 9 : 14.564369042464080 Change is -0.000000000000039 + Root 10 : 15.867214702306050 Change is -0.000000412738276 + Root 11 : 15.867214702320090 Change is -0.000000412738937 + Root 12 : 16.895501680332610 Change is -0.000000389397107 + Root 13 : 17.615878051340360 Change is -0.000000516451695 + Root 14 : 17.615878086812560 Change is -0.000000423204729 + Root 15 : 18.878171063421380 Change is -0.000000097450973 + Iteration 4 Dimension 80 NMult 78 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 not converged, maximum delta is 0.009228984177123 + Root 8 not converged, maximum delta is 0.009228984177265 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.004009893873383 + Root 11 not converged, maximum delta is 0.004009893873517 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.021803127296385 + Root 14 not converged, maximum delta is 0.021794324846889 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.593613929987394 Change is -0.000000000001442 + Root 2 : 5.738376846124463 Change is 0.000000000000115 + Root 3 : 10.927496961425400 Change is 0.000000000000030 + Root 4 : 11.615336913844400 Change is -0.000000000000029 + Root 5 : 12.492824827916230 Change is 0.000000000000032 + Root 6 : 13.098656749238130 Change is 0.000000000000024 + Root 7 : 13.786990118474880 Change is -0.000000000000054 + Root 8 : 13.786990118486030 Change is 0.000000000000066 + Root 9 : 14.564369042464040 Change is -0.000000000000039 + Root 10 : 15.867214702306220 Change is 0.000000000000175 + Root 11 : 15.867214702320060 Change is -0.000000000000027 + Root 12 : 16.895501680332570 Change is -0.000000000000048 + Root 13 : 17.615878050869280 Change is -0.000000000471073 + Root 14 : 17.615878051222680 Change is -0.000000035589878 + Root 15 : 18.878171001669300 Change is -0.000000061752083 + Iteration 5 Dimension 81 NMult 80 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 has converged. + Root 7 not converged, maximum delta is 0.364546505563316 + Root 8 not converged, maximum delta is 0.364546505563116 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.032178278886660 + Root 11 not converged, maximum delta is 0.032178278886603 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.419711006943361 + Root 14 not converged, maximum delta is 0.419710877564688 + Root 15 not converged, maximum delta is 0.002417054796374 + Excitation Energies [eV] at current iteration: + Root 1 : -2.593613929986538 Change is 0.000000000000856 + Root 2 : 5.738376846124491 Change is 0.000000000000029 + Root 3 : 10.927496961425400 Change is 0.000000000000000 + Root 4 : 11.615336913844490 Change is 0.000000000000092 + Root 5 : 12.492824827916230 Change is 0.000000000000000 + Root 6 : 13.098656749238140 Change is 0.000000000000006 + Root 7 : 13.786990118477730 Change is 0.000000000002846 + Root 8 : 13.786990118482980 Change is -0.000000000003045 + Root 9 : 14.564369042464050 Change is 0.000000000000012 + Root 10 : 15.867214702306430 Change is 0.000000000000202 + Root 11 : 15.867214702319750 Change is -0.000000000000311 + Root 12 : 16.895501680332550 Change is -0.000000000000018 + Root 13 : 17.615878050860720 Change is -0.000000000008559 + Root 14 : 17.615878050883090 Change is -0.000000000339589 + Root 15 : 18.878170962249840 Change is -0.000000039419462 + Iteration 6 Dimension 83 NMult 81 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. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.252744640987722 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.252744640987734 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.065365015492711 + Root 11 not converged, maximum delta is 0.065365015492666 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.309943094200371 + Root 14 not converged, maximum delta is 0.309943084526928 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.593613929986681 Change is -0.000000000000142 + Root 2 : 5.738376846124477 Change is -0.000000000000014 + Root 3 : 10.927496961425370 Change is -0.000000000000030 + Root 4 : 11.615336913844070 Change is -0.000000000000417 + Root 5 : 12.492824827916300 Change is 0.000000000000066 + Root 6 : 13.098656749238130 Change is -0.000000000000006 + Root 7 : 13.786990118479080 Change is -0.000000000003900 + Root 8 : 13.786990118481720 Change is 0.000000000003988 + Root 9 : 14.564369042464040 Change is -0.000000000000012 + Root 10 : 15.867214702307170 Change is 0.000000000000746 + Root 11 : 15.867214702318920 Change is -0.000000000000834 + Root 12 : 16.895501680332530 Change is -0.000000000000015 + Root 13 : 17.615878050855110 Change is -0.000000000005619 + Root 14 : 17.615878050870890 Change is -0.000000000012208 + Root 15 : 18.878170801099320 Change is -0.000000161150519 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 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= 2 X2= 1.178 Y2= 0.178 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= 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= 1.006 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= 5 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= 6 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= 7 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= 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= 2.000 S2= 2.000 + ExtSpn: IState= 9 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= 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 + ExtSpn: IState= 11 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= 12 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= 0.000 S2= 0.000 + ExtSpn: IState= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.9187 3.6814 0.5176 + 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 -0.1906 0.0363 0.0117 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -1.3942 0.0721 0.0000 1.9491 0.7577 + 11 0.0721 1.3942 0.0000 1.9491 0.7577 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4003 0.1602 0.5066 + 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 0.0748 0.0056 0.0078 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.6525 -0.0337 0.0000 0.4269 0.4881 + 11 -0.0337 -0.6525 0.0000 0.4269 0.4881 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0637 1.2330 0.0000 + 11 1.2330 -0.0637 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1627 -0.9652 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 -1.5129 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 -0.9092 -0.9092 -0.7550 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.2829 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 1.2330 -0.0637 + 11 0.0000 0.0000 0.0000 0.0000 -0.0637 -1.2330 + 12 0.1515 0.1515 -2.4219 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.4768 -0.2490 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 62.8290 -62.8290 0.0000 0.0000 + 11 -62.8290 62.8290 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.7681 0.7681 0.5120 + 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 -0.0143 0.0143 0.0095 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.9097 -0.0024 0.0000 0.9121 0.6081 + 11 -0.0024 -0.9097 0.0000 0.9121 0.6081 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.5936 eV -478.04 nm f=-0.0000 =2.000 + 1A -> 2A -0.70322 + 1B -> 2B 0.70322 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.09705409085 + 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 5.7384 eV 216.06 nm f=0.5176 =0.000 + 1A -> 2A 0.75926 + 1A -> 4A 0.11108 + 1B -> 2B 0.75926 + 1B -> 4B 0.11108 + 1A <- 2A -0.29394 + 1B <- 2B -0.29394 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.9275 eV 113.46 nm f=0.0000 =2.000 + 1A -> 3A -0.70676 + 1B -> 3B 0.70676 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.6153 eV 106.74 nm f=0.0000 =2.000 + 1A -> 4A 0.70240 + 1B -> 4B -0.70240 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.4928 eV 99.24 nm f=0.0000 =0.000 + 1A -> 3A 0.70644 + 1B -> 3B 0.70644 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 13.0987 eV 94.65 nm f=0.0117 =0.000 + 1A -> 2A 0.14511 + 1A -> 4A -0.70051 + 1B -> 2B 0.14511 + 1B -> 4B -0.70051 + 1A <- 2A -0.10639 + 1B <- 2B -0.10639 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.7870 eV 89.93 nm f=0.0000 =2.000 + 1A -> 5A 0.70444 + 1B -> 5B -0.35457 + 1B -> 6B 0.61224 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.7870 eV 89.93 nm f=0.0000 =2.000 + 1A -> 6A 0.70444 + 1B -> 5B -0.61224 + 1B -> 6B -0.35457 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.5644 eV 85.13 nm f=0.0000 =2.000 + 1A -> 7A 0.70710 + 1B -> 7B -0.70710 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.8672 eV 78.14 nm f=0.7577 =0.000 + 1A -> 5A -0.63545 + 1A -> 6A -0.31083 + 1B -> 5B -0.62150 + 1B -> 6B 0.33785 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 15.8672 eV 78.14 nm f=0.7577 =0.000 + 1A -> 5A -0.31083 + 1A -> 6A 0.63545 + 1B -> 5B 0.33785 + 1B -> 6B 0.62150 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 16.8955 eV 73.38 nm f=0.0000 =0.000 + 1A -> 7A -0.70625 + 1B -> 7B -0.70625 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 17.6159 eV 70.38 nm f=0.0000 =2.000 + 1A -> 8A -0.65774 + 1A -> 9A -0.25973 + 1B -> 8B 0.65906 + 1B -> 9B 0.25638 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 17.6159 eV 70.38 nm f=0.0000 =2.000 + 1A -> 8A -0.25973 + 1A -> 9A 0.65774 + 1B -> 8B 0.25638 + 1B -> 9B -0.65906 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 18.8782 eV 65.68 nm f=0.0000 =0.000 + 1A -> 8A -0.56508 + 1A -> 9A -0.42508 + 1B -> 8B -0.56723 + 1B -> 9B -0.42220 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:26:24 2021, MaxMem= 33554432 cpu: 10.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 31 3.873939 + Leave Link 108 at Tue Jan 19 19:26:24 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 Tue Jan 19 19:26:24 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:26:24 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 Tue Jan 19 19:26:25 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:26:25 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:26:25 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:26:25 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 R1 and R2 ints in memory in canonical form, NReq=8160732. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.996695753765117 + DIIS: error= 1.03D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.996695753765117 IErMin= 1 ErrMin= 1.03D-03 + ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 2.63D-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= 1.764 Goal= None Shift= 0.000 + Gap= 1.764 Goal= None Shift= 0.000 + GapD= 1.764 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=5.06D-05 MaxDP=1.17D-03 OVMax= 3.04D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.996706653645942 Delta-E= -0.000010899881 Rises=F Damp=F + DIIS: error= 7.36D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.996706653645942 IErMin= 2 ErrMin= 7.36D-05 + ErrMax= 7.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 2.63D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.558D-01 0.944D+00 + Coeff: 0.558D-01 0.944D+00 + Gap= 0.135 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=6.53D-06 MaxDP=1.16D-04 DE=-1.09D-05 OVMax= 2.84D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.996704207154061 Delta-E= 0.000002446492 Rises=F Damp=F + DIIS: error= 3.97D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.996704207154061 IErMin= 1 ErrMin= 3.97D-06 + ErrMax= 3.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 1.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.135 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=6.53D-06 MaxDP=1.16D-04 DE= 2.45D-06 OVMax= 9.99D-06 + + Cycle 4 Pass 1 IDiag 1: + E=-0.996704207379275 Delta-E= -0.000000000225 Rises=F Damp=F + DIIS: error= 2.21D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.996704207379275 IErMin= 2 ErrMin= 2.21D-07 + ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 1.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.211D-01 0.102D+01 + Coeff: -0.211D-01 0.102D+01 + Gap= 0.135 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.36D-08 MaxDP=2.89D-07 DE=-2.25D-10 OVMax= 9.37D-07 + + Cycle 5 Pass 1 IDiag 1: + E=-0.996704207380260 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.66D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.996704207380260 IErMin= 3 ErrMin= 2.66D-08 + ErrMax= 2.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-14 BMatP= 2.69D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-02 0.639D-01 0.940D+00 + Coeff: -0.354D-02 0.639D-01 0.940D+00 + Gap= 0.135 Goal= None Shift= 0.000 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.89D-09 MaxDP=4.72D-08 DE=-9.85D-13 OVMax= 1.18D-07 + + SCF Done: E(UB3LYP) = -0.996704207380 A.U. after 5 cycles + NFock= 5 Conv=0.19D-08 -V/T= 2.2988 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.673946131312D-01 PE=-2.361254647474D+00 EE= 3.390206032605D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:26:26 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12480854D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12480854D+02 + + Leave Link 801 at Tue Jan 19 19:26:26 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 809553 trying DSYEV. + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -2.592100005328111 + Root 2 : 5.565229287734953 + Root 3 : 10.900176658507030 + Root 4 : 11.537876437700020 + Root 5 : 12.457634393137790 + Root 6 : 12.997697747887420 + Root 7 : 13.794013444278860 + Root 8 : 13.794013444290120 + Root 9 : 14.316876789760870 + Root 10 : 15.839893892387190 + Root 11 : 15.839893892399640 + Root 12 : 16.663533240012650 + Root 13 : 17.430306689542960 + Root 14 : 17.430307130167410 + Root 15 : 18.704726777774710 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001130789402528 + Root 4 not converged, maximum delta is 0.002389802058400 + Root 5 not converged, maximum delta is 0.001318883110990 + Root 6 not converged, maximum delta is 0.001763283767948 + Root 7 not converged, maximum delta is 0.002821941127770 + Root 8 not converged, maximum delta is 0.002821941127750 + Root 9 not converged, maximum delta is 0.001592016967750 + Root 10 not converged, maximum delta is 0.002578194735048 + Root 11 not converged, maximum delta is 0.002578194735077 + Root 12 not converged, maximum delta is 0.001313930585847 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.240111822747907 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.240100729794333 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.592176118946182 Change is -0.000076113618072 + Root 2 : 5.565182322533063 Change is -0.000046965201889 + Root 3 : 10.899911618186160 Change is -0.000265040320877 + Root 4 : 11.537483884824760 Change is -0.000392552875250 + Root 5 : 12.457310568127660 Change is -0.000323825010133 + Root 6 : 12.997213137994650 Change is -0.000484609892778 + Root 7 : 13.793853803265560 Change is -0.000159641013293 + Root 8 : 13.793853803276900 Change is -0.000159641013221 + Root 9 : 14.316112921410930 Change is -0.000763868349942 + Root 10 : 15.839644452649080 Change is -0.000249439738107 + Root 11 : 15.839644452661490 Change is -0.000249439738143 + Root 12 : 16.663006499291420 Change is -0.000526740721234 + Root 13 : 17.430203440465040 Change is -0.000103689702378 + Root 14 : 17.430203455835480 Change is -0.000103233707478 + Root 15 : 18.704643874206610 Change is -0.000082903568099 + Iteration 3 Dimension 84 NMult 60 NNew 24 + CISAX will form 24 AO SS matrices at one time. + NMat= 24 NSing= 24 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.138836543611323 + Root 8 not converged, maximum delta is 0.138836543611018 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.005996489159778 + Root 11 not converged, maximum delta is 0.005996489159943 + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.106775097578065 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.106787748392636 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.592176087708801 Change is 0.000000031237381 + Root 2 : 5.565182315088689 Change is -0.000000007444374 + Root 3 : 10.899911495640570 Change is -0.000000122545586 + Root 4 : 11.537483725818600 Change is -0.000000159006168 + Root 5 : 12.457310454755630 Change is -0.000000113372026 + Root 6 : 12.997212922860710 Change is -0.000000215133936 + Root 7 : 13.793853707277000 Change is -0.000000095988566 + Root 8 : 13.793853707287460 Change is -0.000000095989439 + Root 9 : 14.316112755314440 Change is -0.000000166096492 + Root 10 : 15.839644286682640 Change is -0.000000165966441 + Root 11 : 15.839644286694900 Change is -0.000000165966592 + Root 12 : 16.663005939465550 Change is -0.000000559825872 + Root 13 : 17.430203100981080 Change is -0.000000354854402 + Root 14 : 17.430203134799180 Change is -0.000000305665861 + Root 15 : 18.704643724080340 Change is -0.000000150126267 + Iteration 4 Dimension 86 NMult 84 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 not converged, maximum delta is 0.148082377945688 + Root 8 not converged, maximum delta is 0.148082377945116 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.283568182380043 + Root 11 not converged, maximum delta is 0.283568182380496 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.001387372923928 + Root 14 not converged, maximum delta is 0.001390303553970 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.592176087707992 Change is 0.000000000000809 + Root 2 : 5.565182315088468 Change is -0.000000000000221 + Root 3 : 10.899911495640540 Change is -0.000000000000030 + Root 4 : 11.537483725818610 Change is 0.000000000000014 + Root 5 : 12.457310454755690 Change is 0.000000000000053 + Root 6 : 12.997212922860680 Change is -0.000000000000026 + Root 7 : 13.793853707276640 Change is -0.000000000000356 + Root 8 : 13.793853707287970 Change is 0.000000000000511 + Root 9 : 14.316112755314500 Change is 0.000000000000057 + Root 10 : 15.839644286685920 Change is 0.000000000003281 + Root 11 : 15.839644286691800 Change is -0.000000000003103 + Root 12 : 16.663005939465490 Change is -0.000000000000057 + Root 13 : 17.430203100330680 Change is -0.000000000650403 + Root 14 : 17.430203100584190 Change is -0.000000034214986 + Root 15 : 18.704643673978700 Change is -0.000000050101638 + Iteration 5 Dimension 87 NMult 86 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 has converged. + Root 7 not converged, maximum delta is 0.012223777563136 + Root 8 not converged, maximum delta is 0.012223777563047 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.028473982544288 + Root 11 not converged, maximum delta is 0.028473982544045 + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.376886316805468 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.376886377264290 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.592176087707438 Change is 0.000000000000555 + Root 2 : 5.565182315088793 Change is 0.000000000000325 + Root 3 : 10.899911495640650 Change is 0.000000000000113 + Root 4 : 11.537483725818660 Change is 0.000000000000050 + Root 5 : 12.457310454755700 Change is 0.000000000000014 + Root 6 : 12.997212922860680 Change is 0.000000000000000 + Root 7 : 13.793853707276340 Change is -0.000000000000299 + Root 8 : 13.793853707287780 Change is -0.000000000000196 + Root 9 : 14.316112755314540 Change is 0.000000000000045 + Root 10 : 15.839644286686390 Change is 0.000000000000465 + Root 11 : 15.839644286691360 Change is -0.000000000000438 + Root 12 : 16.663005939465460 Change is -0.000000000000030 + Root 13 : 17.430203100327240 Change is -0.000000000256942 + Root 14 : 17.430203100329950 Change is -0.000000000000725 + Root 15 : 18.704643668649180 Change is -0.000000005329516 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.007 Y2= 0.007 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= 1.195 Y2= 0.195 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= 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= 1.006 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= 5 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= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.024 Y2= 0.024 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= 7 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 + ExtSpn: IState= 8 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= 2.000 S2= 2.000 + ExtSpn: IState= 9 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= 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 + ExtSpn: IState= 11 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= 12 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= 13 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= 14 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= 2.000 S2= 2.000 + ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 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 1.9271 3.7138 0.5064 + 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 -0.2182 0.0476 0.0152 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.9356 1.0403 0.0000 1.9575 0.7596 + 11 -1.0403 0.9356 0.0000 1.9575 0.7596 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3897 0.1519 0.4951 + 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 0.0864 0.0075 0.0104 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.4354 -0.4841 0.0000 0.4240 0.4855 + 11 0.4841 -0.4354 0.0000 0.4240 0.4855 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.9377 -0.8434 0.0000 + 11 0.8434 0.9377 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1683 -1.0014 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 -1.5098 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 -0.9095 -0.9095 -0.7445 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.3348 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 -0.8434 -0.9377 + 11 0.0000 0.0000 0.0000 0.0000 0.9377 -0.8434 + 12 0.1329 0.1329 -2.4573 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.4919 -0.2507 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 -620.4264 620.4264 0.0000 0.0000 + 11 620.4264 -620.4264 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.7511 0.7511 0.5007 + 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 -0.0189 0.0189 0.0126 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.4074 -0.5036 0.0000 0.9110 0.6073 + 11 -0.5036 -0.4074 0.0000 0.9110 0.6073 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.5922 eV -478.30 nm f=-0.0000 =2.000 + 1A -> 2A -0.70420 + 1B -> 2B 0.70420 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.09196492991 + 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 5.5652 eV 222.79 nm f=0.5064 =0.000 + 1A -> 2A 0.76514 + 1A -> 4A 0.10778 + 1B -> 2B 0.76514 + 1B -> 4B 0.10778 + 1A <- 2A -0.30764 + 1B <- 2B -0.30764 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.8999 eV 113.75 nm f=0.0000 =2.000 + 1A -> 3A -0.70677 + 1B -> 3B 0.70677 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.5375 eV 107.46 nm f=0.0000 =2.000 + 1A -> 4A 0.70266 + 1B -> 4B -0.70266 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.4573 eV 99.53 nm f=0.0000 =0.000 + 1A -> 3A 0.70646 + 1B -> 3B 0.70646 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.9972 eV 95.39 nm f=0.0152 =0.000 + 1A -> 2A 0.14323 + 1A -> 4A -0.70100 + 1B -> 2B 0.14323 + 1B -> 4B -0.70100 + 1A <- 2A -0.10715 + 1B <- 2B -0.10715 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.7939 eV 89.88 nm f=0.0000 =2.000 + 1A -> 5A 0.30294 + 1A -> 6A 0.63936 + 1B -> 5B -0.63934 + 1B -> 6B -0.30299 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.7939 eV 89.88 nm f=0.0000 =2.000 + 1A -> 5A 0.63936 + 1A -> 6A -0.30294 + 1B -> 5B 0.30299 + 1B -> 6B -0.63934 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3161 eV 86.60 nm f=0.0000 =2.000 + 1A -> 7A 0.70719 + 1B -> 7B -0.70719 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.8396 eV 78.27 nm f=0.7596 =0.000 + 1A -> 5A 0.65608 + 1A -> 6A 0.26445 + 1B -> 5B 0.26441 + 1B -> 6B 0.65610 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 15.8396 eV 78.27 nm f=0.7596 =0.000 + 1A -> 5A 0.26445 + 1A -> 6A -0.65608 + 1B -> 5B -0.65610 + 1B -> 6B 0.26441 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 16.6630 eV 74.41 nm f=0.0000 =0.000 + 1A -> 7A -0.70631 + 1B -> 7B -0.70631 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 17.4302 eV 71.13 nm f=0.0000 =2.000 + 1A -> 8A -0.65446 + 1A -> 9A -0.26794 + 1B -> 8B 0.65446 + 1B -> 9B 0.26794 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 17.4302 eV 71.13 nm f=0.0000 =2.000 + 1A -> 8A -0.26794 + 1A -> 9A 0.65446 + 1B -> 8B 0.26794 + 1B -> 9B -0.65446 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 18.7046 eV 66.29 nm f=0.0000 =0.000 + 1A -> 8A -0.44920 + 1A -> 9A -0.54610 + 1B -> 8B -0.44921 + 1B -> 9B -0.54610 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:26:37 2021, MaxMem= 33554432 cpu: 10.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 32 3.968425 + Leave Link 108 at Tue Jan 19 19:26:37 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 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 Tue Jan 19 19:26:37 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 0.2519891469 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:26:37 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= 1.58D-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 Tue Jan 19 19:26:37 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:26:37 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:26:37 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:26:38 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 R1 and R2 ints in memory in canonical form, NReq=8160676. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.991900077032430 + DIIS: error= 9.64D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.991900077032430 IErMin= 1 ErrMin= 9.64D-04 + ErrMax= 9.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 2.30D-05 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.64D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.765 Goal= None Shift= 0.000 + Gap= 1.765 Goal= None Shift= 0.000 + RMSDP=4.96D-05 MaxDP=1.14D-03 OVMax= 2.88D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.991909758969842 Delta-E= -0.000009681937 Rises=F Damp=F + DIIS: error= 7.01D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.991909758969842 IErMin= 2 ErrMin= 7.01D-05 + ErrMax= 7.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 2.30D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.556D-01 0.944D+00 + Coeff: 0.556D-01 0.944D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=6.29D-06 MaxDP=1.09D-04 DE=-9.68D-06 OVMax= 2.62D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.991908087246140 Delta-E= 0.000001671724 Rises=F Damp=F + DIIS: error= 9.67D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.991908087246140 IErMin= 1 ErrMin= 9.67D-06 + ErrMax= 9.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 3.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=6.29D-06 MaxDP=1.09D-04 DE= 1.67D-06 OVMax= 8.81D-06 + + Cycle 4 Pass 1 IDiag 1: + E=-0.991908087508081 Delta-E= -0.000000000262 Rises=F Damp=F + DIIS: error= 5.63D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.991908087508081 IErMin= 2 ErrMin= 5.63D-07 + ErrMax= 5.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-12 BMatP= 3.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.243D-01 0.102D+01 + Coeff: -0.243D-01 0.102D+01 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=7.34D-08 MaxDP=1.58D-06 DE=-2.62D-10 OVMax= 8.78D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.991908087459776 Delta-E= 0.000000000048 Rises=F Damp=F + DIIS: error= 1.95D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.991908087508081 IErMin= 2 ErrMin= 5.63D-07 + ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-11 BMatP= 9.39D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D-01 0.783D+00 0.238D+00 + Coeff: -0.205D-01 0.783D+00 0.238D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=5.55D-08 MaxDP=1.25D-06 DE= 4.83D-11 OVMax= 7.04D-06 + + Cycle 6 Pass 1 IDiag 1: + E=-0.991908087513102 Delta-E= -0.000000000053 Rises=F Damp=F + DIIS: error= 6.95D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.991908087513102 IErMin= 4 ErrMin= 6.95D-08 + ErrMax= 6.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-14 BMatP= 9.39D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-02 0.302D-01 0.418D-01 0.929D+00 + Coeff: -0.116D-02 0.302D-01 0.418D-01 0.929D+00 + Gap= 0.128 Goal= None Shift= 0.000 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=2.17D-09 MaxDP=5.58D-08 DE=-5.33D-11 OVMax= 2.47D-07 + + SCF Done: E(UB3LYP) = -0.991908087513 A.U. after 6 cycles + NFock= 6 Conv=0.22D-08 -V/T= 2.2919 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.678094293015D-01 PE=-2.344985258469D+00 EE= 3.332785947064D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:26:39 2021, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12468339D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12468339D+02 + + Leave Link 801 at Tue Jan 19 19:26:39 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 809553 trying DSYEV. + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -2.580812450749134 + Root 2 : 5.397581906960692 + Root 3 : 10.871950495291670 + Root 4 : 11.465430927822230 + Root 5 : 12.423347155792160 + Root 6 : 12.904257901778480 + Root 7 : 13.805531043410550 + Root 8 : 13.805531043414120 + Root 9 : 14.088001310218850 + Root 10 : 15.817922396422130 + Root 11 : 15.817922396426610 + Root 12 : 16.445472647399310 + Root 13 : 17.252947606943980 + Root 14 : 17.252947774667960 + Root 15 : 18.538808780137790 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 404776 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001338977318187 + Root 4 not converged, maximum delta is 0.002391859496438 + Root 5 not converged, maximum delta is 0.001604722450897 + Root 6 not converged, maximum delta is 0.001708453694038 + Root 7 not converged, maximum delta is 0.008130367598927 + Root 8 not converged, maximum delta is 0.008130367598875 + Root 9 not converged, maximum delta is 0.002176905437058 + Root 10 not converged, maximum delta is 0.251969088296861 + Root 11 not converged, maximum delta is 0.251969088296750 + Root 12 not converged, maximum delta is 0.002081368168906 + Root 13 not converged, maximum delta is 0.014391486013384 + Root 14 not converged, maximum delta is 0.014384652271121 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.580875645080223 Change is -0.000063194331090 + Root 2 : 5.397539913755570 Change is -0.000041993205123 + Root 3 : 10.871532346699910 Change is -0.000418148591756 + Root 4 : 11.465031639576060 Change is -0.000399288246177 + Root 5 : 12.422889902377320 Change is -0.000457253414834 + Root 6 : 12.903793321692240 Change is -0.000464580086246 + Root 7 : 13.805432135810360 Change is -0.000098907600197 + Root 8 : 13.805432135813910 Change is -0.000098907600212 + Root 9 : 14.086977163337960 Change is -0.001024146880892 + Root 10 : 15.817766703639270 Change is -0.000155692782860 + Root 11 : 15.817766703641830 Change is -0.000155692784781 + Root 12 : 16.444795307715030 Change is -0.000677339684284 + Root 13 : 17.252873636292860 Change is -0.000073970651123 + Root 14 : 17.252873770263760 Change is -0.000074004404197 + Root 15 : 18.538719624056580 Change is -0.000089156081213 + Iteration 3 Dimension 84 NMult 60 NNew 24 + CISAX will form 24 AO SS matrices at one time. + NMat= 24 NSing= 24 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.124005587601454 + Root 8 not converged, maximum delta is 0.124005587601796 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.024713703826761 + Root 11 not converged, maximum delta is 0.024713703826470 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.024246941743801 + Root 14 not converged, maximum delta is 0.024218849955688 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.580875611648647 Change is 0.000000033431577 + Root 2 : 5.397539909099011 Change is -0.000000004656558 + Root 3 : 10.871532167508130 Change is -0.000000179191784 + Root 4 : 11.465031487645400 Change is -0.000000151930653 + Root 5 : 12.422889799339520 Change is -0.000000103037805 + Root 6 : 12.903793116612650 Change is -0.000000205079594 + Root 7 : 13.805432010643390 Change is -0.000000125166962 + Root 8 : 13.805432010646620 Change is -0.000000125167289 + Root 9 : 14.086976682241890 Change is -0.000000481096071 + Root 10 : 15.817766251021970 Change is -0.000000452617300 + Root 11 : 15.817766251024330 Change is -0.000000452617500 + Root 12 : 16.444794437930870 Change is -0.000000869784163 + Root 13 : 17.252873269906460 Change is -0.000000366386402 + Root 14 : 17.252873325358880 Change is -0.000000444904882 + Root 15 : 18.538719567884890 Change is -0.000000056171685 + Iteration 4 Dimension 86 NMult 84 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 not converged, maximum delta is 0.009867124029448 + Root 8 not converged, maximum delta is 0.009867124029838 + Root 9 has converged. + Root 10 has converged. + Root 11 has converged. + Root 12 has converged. + Root 13 not converged, maximum delta is 0.058989217074966 + Root 14 not converged, maximum delta is 0.058970864132707 + Root 15 not converged, maximum delta is 0.001451843527805 + Excitation Energies [eV] at current iteration: + Root 1 : -2.580875611648408 Change is 0.000000000000239 + Root 2 : 5.397539909100717 Change is 0.000000000001705 + Root 3 : 10.871532167508120 Change is -0.000000000000008 + Root 4 : 11.465031487645430 Change is 0.000000000000023 + Root 5 : 12.422889799339510 Change is -0.000000000000006 + Root 6 : 12.903793116612680 Change is 0.000000000000038 + Root 7 : 13.805432010643310 Change is -0.000000000000085 + Root 8 : 13.805432010646470 Change is -0.000000000000154 + Root 9 : 14.086976682241920 Change is 0.000000000000030 + Root 10 : 15.817766251021930 Change is -0.000000000000039 + Root 11 : 15.817766251024110 Change is -0.000000000000224 + Root 12 : 16.444794437930900 Change is 0.000000000000036 + Root 13 : 17.252873268903700 Change is -0.000000001002754 + Root 14 : 17.252873269209640 Change is -0.000000056149232 + Root 15 : 18.538719243793360 Change is -0.000000324091533 + Iteration 5 Dimension 88 NMult 86 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. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.409587170612958 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.409587170612803 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.001029375859739 + Root 11 not converged, maximum delta is 0.001029375859938 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.020241376115007 + Root 14 not converged, maximum delta is 0.020241359989206 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.580875611648615 Change is -0.000000000000207 + Root 2 : 5.397539909099910 Change is -0.000000000000807 + Root 3 : 10.871532167508170 Change is 0.000000000000045 + Root 4 : 11.465031487645350 Change is -0.000000000000073 + Root 5 : 12.422889799339550 Change is 0.000000000000039 + Root 6 : 12.903793116612600 Change is -0.000000000000077 + Root 7 : 13.805432010644890 Change is -0.000000000001574 + Root 8 : 13.805432010645080 Change is 0.000000000001767 + Root 9 : 14.086976682241860 Change is -0.000000000000054 + Root 10 : 15.817766251021970 Change is 0.000000000000039 + Root 11 : 15.817766251024220 Change is 0.000000000000112 + Root 12 : 16.444794437930830 Change is -0.000000000000066 + Root 13 : 17.252873268888450 Change is -0.000000000015256 + Root 14 : 17.252873269153620 Change is -0.000000000056026 + Root 15 : 18.538718757578090 Change is -0.000000486215266 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.011 Y2= 0.011 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= 1.212 Y2= 0.212 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-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= 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= 1.002 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= 1.025 Y2= 0.025 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= 7 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= 8 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= 9 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= 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 + ExtSpn: IState= 11 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= 12 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= 13 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= 2.000 S2= 2.000 + ExtSpn: IState= 14 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= 2.000 S2= 2.000 + ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 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 1.9345 3.7421 0.4949 + 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 -0.2445 0.0598 0.0189 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 1.3844 0.2204 0.0000 1.9652 0.7616 + 11 -0.2204 1.3844 0.0000 1.9652 0.7616 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3792 0.1438 0.4833 + 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 0.0972 0.0095 0.0133 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.6410 -0.1020 0.0000 0.4213 0.4831 + 11 0.1020 -0.6410 0.0000 0.4213 0.4831 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.2024 -1.2718 0.0000 + 11 1.2718 0.2024 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1767 -1.0371 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 -1.5049 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 -0.9092 -0.9092 -0.7310 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.3858 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 -1.2718 -0.2024 + 11 0.0000 0.0000 0.0000 0.0000 0.2024 -1.2718 + 12 0.1133 0.1133 -2.4930 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.5066 -0.2567 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 -198.1961 198.1961 0.0000 0.0000 + 11 198.1961 -198.1961 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.7336 0.7336 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 -0.0238 0.0238 0.0158 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.8874 -0.0225 0.0000 0.9099 0.6066 + 11 -0.0225 -0.8874 0.0000 0.9099 0.6066 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.5809 eV -480.40 nm f=-0.0000 =2.000 + 1A -> 2A -0.70580 + 1B -> 2B 0.70580 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.08675352518 + 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 5.3975 eV 229.70 nm f=0.4949 =0.000 + 1A -> 2A 0.77123 + 1A -> 4A 0.10458 + 1B -> 2B 0.77123 + 1B -> 4B 0.10458 + 1A <- 2A -0.32148 + 1B <- 2B -0.32148 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.8715 eV 114.04 nm f=0.0000 =2.000 + 1A -> 3A -0.70674 + 1B -> 3B 0.70674 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.4650 eV 108.14 nm f=0.0000 =2.000 + 1A -> 4A 0.70289 + 1B -> 4B -0.70289 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.4229 eV 99.80 nm f=0.0000 =0.000 + 1A -> 3A 0.70649 + 1B -> 3B 0.70649 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.9038 eV 96.08 nm f=0.0189 =0.000 + 1A -> 2A 0.14144 + 1A -> 4A -0.70146 + 1B -> 2B 0.14144 + 1B -> 4B -0.70146 + 1A <- 2A -0.10787 + 1B <- 2B -0.10787 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.8054 eV 89.81 nm f=0.0000 =2.000 + 1A -> 5A 0.69065 + 1A -> 6A -0.15346 + 1B -> 6B -0.70620 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.8054 eV 89.81 nm f=0.0000 =2.000 + 1A -> 5A 0.15346 + 1A -> 6A 0.69065 + 1B -> 5B -0.70620 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.0870 eV 88.01 nm f=0.0000 =2.000 + 1A -> 7A 0.70724 + 1B -> 7B -0.70724 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.8178 eV 78.38 nm f=0.7616 =0.000 + 1A -> 5A 0.39077 + 1A -> 6A 0.58963 + 1B -> 5B 0.64379 + 1B -> 6B 0.29309 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 15.8178 eV 78.38 nm f=0.7616 =0.000 + 1A -> 5A 0.58963 + 1A -> 6A -0.39077 + 1B -> 5B -0.29309 + 1B -> 6B 0.64379 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 16.4448 eV 75.39 nm f=0.0000 =0.000 + 1A -> 7A -0.70637 + 1B -> 7B -0.70637 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 17.2529 eV 71.86 nm f=0.0000 =2.000 + 1A -> 8A 0.47339 + 1A -> 9A -0.52539 + 1B -> 8B -0.46052 + 1B -> 9B 0.53670 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 17.2529 eV 71.86 nm f=0.0000 =2.000 + 1A -> 8A 0.52539 + 1A -> 9A 0.47339 + 1B -> 8B -0.53670 + 1B -> 9B -0.46052 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 18.5387 eV 66.88 nm f=0.0000 =0.000 + 1A -> 8A -0.33242 + 1A -> 9A -0.62410 + 1B -> 8B -0.34744 + 1B -> 9B -0.61587 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:26:50 2021, MaxMem= 33554432 cpu: 10.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 33 4.062911 + Leave Link 108 at Tue Jan 19 19:26:50 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 2.150000( 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 Tue Jan 19 19:26:50 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 0.2461289342 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:26:50 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= 1.62D-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 Tue Jan 19 19:26:51 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:26:51 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:26:51 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:26:51 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 R1 and R2 ints in memory in canonical form, NReq=8160676. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.987336062799259 + DIIS: error= 8.99D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.987336062799259 IErMin= 1 ErrMin= 8.99D-04 + ErrMax= 8.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 2.02D-05 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.99D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.756 Goal= None Shift= 0.000 + Gap= 1.756 Goal= None Shift= 0.000 + RMSDP=4.86D-05 MaxDP=1.10D-03 OVMax= 2.73D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.987344666996243 Delta-E= -0.000008604197 Rises=F Damp=F + DIIS: error= 6.71D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.987344666996243 IErMin= 2 ErrMin= 6.71D-05 + ErrMax= 6.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 2.02D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D-01 0.945D+00 + Coeff: 0.554D-01 0.945D+00 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=6.02D-06 MaxDP=1.03D-04 DE=-8.60D-06 OVMax= 2.43D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.987343743582322 Delta-E= 0.000000923414 Rises=F Damp=F + DIIS: error= 1.69D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.987343743582322 IErMin= 1 ErrMin= 1.69D-05 + ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-09 BMatP= 7.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=6.02D-06 MaxDP=1.03D-04 DE= 9.23D-07 OVMax= 8.99D-06 + + Cycle 4 Pass 1 IDiag 1: + E=-0.987343744005137 Delta-E= -0.000000000423 Rises=F Damp=F + DIIS: error= 3.72D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.987343744005137 IErMin= 2 ErrMin= 3.72D-07 + ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-12 BMatP= 7.53D-09 + 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= 0.122 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=4.56D-08 MaxDP=5.94D-07 DE=-4.23D-10 OVMax= 5.87D-07 + + Cycle 5 Pass 1 IDiag 1: + E=-0.987343744005958 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.20D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.987343744005958 IErMin= 3 ErrMin= 2.20D-08 + ErrMax= 2.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-14 BMatP= 6.26D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.376D-03-0.220D-01 0.102D+01 + Coeff: 0.376D-03-0.220D-01 0.102D+01 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=3.22D-09 MaxDP=6.43D-08 DE=-8.22D-13 OVMax= 3.60D-07 + + SCF Done: E(UB3LYP) = -0.987343744006 A.U. after 5 cycles + NFock= 5 Conv=0.32D-08 -V/T= 2.2847 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.685485409703D-01 PE=-2.329763053597D+00 EE= 3.277418343933D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:26:52 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12452031D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12452031D+02 + + Leave Link 801 at Tue Jan 19 19:26:52 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -2.561433115706873 + Root 2 : 5.235276945496851 + Root 3 : 10.841791282062810 + Root 4 : 11.398039297514270 + Root 5 : 12.389378322281280 + Root 6 : 12.818201950863760 + Root 7 : 13.821453365629520 + Root 8 : 13.821453365640670 + Root 9 : 13.877489713444040 + Root 10 : 15.801454535782770 + Root 11 : 15.801454535794460 + Root 12 : 16.240357458453250 + Root 13 : 17.083802434768380 + Root 14 : 17.083802484613600 + Root 15 : 18.380297573338130 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001427789160745 + Root 4 not converged, maximum delta is 0.002353144909472 + Root 5 not converged, maximum delta is 0.001839660871106 + Root 6 not converged, maximum delta is 0.001630487133792 + Root 7 not converged, maximum delta is 0.001538156009363 + Root 8 not converged, maximum delta is 0.001538156009390 + Root 9 not converged, maximum delta is 0.002626883001054 + Root 10 not converged, maximum delta is 0.003404354047098 + Root 11 not converged, maximum delta is 0.003404354047075 + Root 12 not converged, maximum delta is 0.002817987767685 + Root 13 not converged, maximum delta is 0.096943252214105 + Root 14 not converged, maximum delta is 0.096941037595082 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.561490305216402 Change is -0.000057189509529 + Root 2 : 5.235239867756788 Change is -0.000037077740063 + Root 3 : 10.841310105520300 Change is -0.000481176542506 + Root 4 : 11.397587216674140 Change is -0.000452080840132 + Root 5 : 12.388776403457610 Change is -0.000601918823674 + Root 6 : 12.817760640397440 Change is -0.000441310466318 + Root 7 : 13.821301170550060 Change is -0.000152195079469 + Root 8 : 13.821301170561180 Change is -0.000152195079484 + Root 9 : 13.876228809160110 Change is -0.001260904283931 + Root 10 : 15.801319913463990 Change is -0.000134622318783 + Root 11 : 15.801319913475630 Change is -0.000134622318825 + Root 12 : 16.239206050119590 Change is -0.001151408333664 + Root 13 : 17.083702442703410 Change is -0.000099992064980 + Root 14 : 17.083702507872790 Change is -0.000099976740805 + Root 15 : 18.380254660539230 Change is -0.000042912798899 + Iteration 3 Dimension 84 NMult 60 NNew 24 + CISAX will form 24 AO SS matrices at one time. + NMat= 24 NSing= 24 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.036464022860524 + Root 8 not converged, maximum delta is 0.036464022860755 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.020430656575782 + Root 11 not converged, maximum delta is 0.020430656576126 + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.157660545992063 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.157659767726691 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.561490208274638 Change is 0.000000096941764 + Root 2 : 5.235239865212256 Change is -0.000000002544531 + Root 3 : 10.841309963629130 Change is -0.000000141891168 + Root 4 : 11.397587057182710 Change is -0.000000159491430 + Root 5 : 12.388776227383640 Change is -0.000000176073967 + Root 6 : 12.817760430221120 Change is -0.000000210176318 + Root 7 : 13.821301082370840 Change is -0.000000088179214 + Root 8 : 13.821301082381900 Change is -0.000000088179280 + Root 9 : 13.876228565149760 Change is -0.000000244010344 + Root 10 : 15.801319742408440 Change is -0.000000171055552 + Root 11 : 15.801319742429190 Change is -0.000000171046443 + Root 12 : 16.239205048602710 Change is -0.000001001516885 + Root 13 : 17.083702219083820 Change is -0.000000288788971 + Root 14 : 17.083702219792740 Change is -0.000000222910668 + Root 15 : 18.380254645906710 Change is -0.000000014632519 + Iteration 4 Dimension 87 NMult 84 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 not converged, maximum delta is 0.032355391525856 + Root 8 not converged, maximum delta is 0.032355391505727 + Root 9 has converged. + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.002449699808797 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.002449699712609 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.318942953044286 + Root 14 not converged, maximum delta is 0.318942202142796 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.561490208274381 Change is 0.000000000000257 + Root 2 : 5.235239865212288 Change is 0.000000000000031 + Root 3 : 10.841309963629070 Change is -0.000000000000060 + Root 4 : 11.397587057182680 Change is -0.000000000000029 + Root 5 : 12.388776227383700 Change is 0.000000000000053 + Root 6 : 12.817760430221140 Change is 0.000000000000020 + Root 7 : 13.821301082369590 Change is -0.000000000001254 + Root 8 : 13.821301082381890 Change is -0.000000000000018 + Root 9 : 13.876228565149680 Change is -0.000000000000082 + Root 10 : 15.801319742304150 Change is -0.000000000125033 + Root 11 : 15.801319742408370 Change is -0.000000000000073 + Root 12 : 16.239205048602720 Change is 0.000000000000015 + Root 13 : 17.083702218904010 Change is -0.000000000179811 + Root 14 : 17.083702218947550 Change is -0.000000000845187 + Root 15 : 18.380254591221640 Change is -0.000000054685077 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.016 Y2= 0.016 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= 1.231 Y2= 0.231 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=-1.11D-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= 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= 1.002 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= 6 X2= 1.025 Y2= 0.025 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= 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= 1.002 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= 9 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= 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 + ExtSpn: IState= 11 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= 12 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= 13 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= 2.000 S2= 2.000 + ExtSpn: IState= 14 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= 15 X2= 1.000 Y2= 0.000 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 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 1.9408 3.7667 0.4831 + 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 -0.2696 0.0727 0.0228 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.1141 1.3997 0.0000 1.9721 0.7634 + 11 1.3997 0.1141 0.0000 1.9721 0.7634 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3688 0.1360 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 0.1073 0.0115 0.0163 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0526 -0.6450 0.0000 0.4188 0.4808 + 11 -0.6450 -0.0526 0.0000 0.4188 0.4808 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 1.3103 0.1069 0.0000 + 11 0.1069 -1.3103 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1827 -1.0732 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 -1.4984 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 -0.9082 -0.9082 -0.7148 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.4359 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.1069 -1.3103 + 11 0.0000 0.0000 0.0000 0.0000 -1.3103 -0.1069 + 12 0.0930 0.0930 -2.5290 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.5223 -0.2591 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 105.7662 -105.7662 0.0000 0.0000 + 11 -105.7662 105.7662 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.7158 0.7158 0.4772 + 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 -0.0289 0.0289 0.0193 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.0060 -0.9028 0.0000 0.9088 0.6059 + 11 -0.9028 -0.0060 0.0000 0.9088 0.6059 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.5615 eV -484.03 nm f=-0.0000 =2.000 + 1A -> 2A -0.70792 + 1B -> 2B 0.70792 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.08147678117 + 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 5.2352 eV 236.83 nm f=0.4831 =0.000 + 1A -> 2A 0.77756 + 1A -> 4A 0.10149 + 1B -> 2B 0.77756 + 1B -> 4B 0.10149 + 1A <- 2A -0.33544 + 1B <- 2B -0.33544 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.8413 eV 114.36 nm f=0.0000 =2.000 + 1A -> 3A -0.70665 + 1B -> 3B 0.70665 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.3976 eV 108.78 nm f=0.0000 =2.000 + 1A -> 4A 0.70311 + 1B -> 4B -0.70311 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.3888 eV 100.08 nm f=0.0000 =0.000 + 1A -> 3A 0.70653 + 1B -> 3B 0.70653 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.8178 eV 96.73 nm f=0.0228 =0.000 + 1A -> 2A 0.13976 + 1A -> 4A -0.70189 + 1B -> 2B 0.13976 + 1B -> 4B -0.70189 + 1A <- 2A -0.10854 + 1B <- 2B -0.10854 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.8213 eV 89.71 nm f=0.0000 =2.000 + 1A -> 5A -0.21398 + 1A -> 6A 0.67435 + 1B -> 5B 0.21394 + 1B -> 6B -0.67436 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.8213 eV 89.71 nm f=0.0000 =2.000 + 1A -> 5A 0.67435 + 1A -> 6A 0.21398 + 1B -> 5B -0.67436 + 1B -> 6B -0.21394 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.8762 eV 89.35 nm f=0.0000 =2.000 + 1A -> 7A 0.70724 + 1B -> 7B -0.70724 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.8013 eV 78.46 nm f=0.7634 =0.000 + 1A -> 5A 0.68643 + 1A -> 6A 0.17076 + 1B -> 5B 0.68644 + 1B -> 6B 0.17072 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 15.8013 eV 78.46 nm f=0.7634 =0.000 + 1A -> 5A -0.17076 + 1A -> 6A 0.68643 + 1B -> 5B -0.17072 + 1B -> 6B 0.68644 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 16.2392 eV 76.35 nm f=0.0000 =0.000 + 1A -> 7A -0.70645 + 1B -> 7B -0.70645 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 17.0837 eV 72.57 nm f=0.0000 =2.000 + 1A -> 8A 0.67001 + 1A -> 9A 0.22634 + 1B -> 8B -0.67001 + 1B -> 9B -0.22634 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 17.0837 eV 72.57 nm f=0.0000 =2.000 + 1A -> 8A -0.22634 + 1A -> 9A 0.67001 + 1B -> 8B 0.22634 + 1B -> 9B -0.67001 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 18.3803 eV 67.46 nm f=0.0000 =0.000 + 1A -> 8A -0.70055 + 1B -> 8B -0.70055 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:27:03 2021, MaxMem= 33554432 cpu: 10.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 34 4.157397 + Leave Link 108 at Tue Jan 19 19:27:03 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 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 Tue Jan 19 19:27:03 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 0.2405350948 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:27:03 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= 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 Tue Jan 19 19:27:03 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:27:03 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:27:03 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:27:03 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 R1 and R2 ints in memory in canonical form, NReq=8160648. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.982995475537707 + DIIS: error= 8.38D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.982995475537707 IErMin= 1 ErrMin= 8.38D-04 + ErrMax= 8.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 1.77D-05 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.38D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.738 Goal= None Shift= 0.000 + Gap= 1.738 Goal= None Shift= 0.000 + RMSDP=4.73D-05 MaxDP=1.07D-03 OVMax= 2.58D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.983003117588523 Delta-E= -0.000007642051 Rises=F Damp=F + DIIS: error= 6.43D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.983003117588523 IErMin= 2 ErrMin= 6.43D-05 + ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-08 BMatP= 1.77D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-01 0.945D+00 + Coeff: 0.555D-01 0.945D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=5.71D-06 MaxDP=9.76D-05 DE=-7.64D-06 OVMax= 2.25D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.983002515464066 Delta-E= 0.000000602124 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.983002515464066 IErMin= 1 ErrMin= 1.99D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-09 BMatP= 8.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=5.71D-06 MaxDP=9.76D-05 DE= 6.02D-07 OVMax= 2.12D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.983002515726774 Delta-E= -0.000000000263 Rises=F Damp=F + DIIS: error= 4.26D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.983002515726774 IErMin= 2 ErrMin= 4.26D-06 + ErrMax= 4.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-10 BMatP= 8.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.229D-01 0.977D+00 + Coeff: 0.229D-01 0.977D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=5.51D-07 MaxDP=1.25D-05 DE=-2.63D-10 OVMax= 6.97D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.983002512497493 Delta-E= 0.000000003229 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.983002515726774 IErMin= 2 ErrMin= 4.26D-06 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-09 BMatP= 3.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.210D-01 0.803D+00 0.218D+00 + Coeff: -0.210D-01 0.803D+00 0.218D+00 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=4.32D-07 MaxDP=9.58D-06 DE= 3.23D-09 OVMax= 5.49D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.983002515980935 Delta-E= -0.000000003483 Rises=F Damp=F + DIIS: error= 1.61D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.983002515980935 IErMin= 4 ErrMin= 1.61D-08 + ErrMax= 1.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-14 BMatP= 3.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D-02-0.461D-01-0.114D-01 0.106D+01 + Coeff: 0.102D-02-0.461D-01-0.114D-01 0.106D+01 + Gap= 0.117 Goal= None Shift= 0.000 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=1.70D-09 MaxDP=2.38D-08 DE=-3.48D-09 OVMax= 6.19D-08 + + SCF Done: E(UB3LYP) = -0.983002515981 A.U. after 6 cycles + NFock= 6 Conv=0.17D-08 -V/T= 2.2773 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.695738161603D-01 PE=-2.315513711708D+00 EE= 3.224022847533D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:27:05 2021, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12432538D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12432538D+02 + + Leave Link 801 at Tue Jan 19 19:27:05 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 7 was old state 9 + New state 9 was old state 7 + New state 10 was old state 11 + New state 11 was old state 10 + Excitation Energies [eV] at current iteration: + Root 1 : -2.535416322805598 + Root 2 : 5.078111330041307 + Root 3 : 10.808884057572240 + Root 4 : 11.335244578510950 + Root 5 : 12.355131886277440 + Root 6 : 12.738958525774640 + Root 7 : 13.684479155219200 + Root 8 : 13.841146033819780 + Root 9 : 13.841146033853460 + Root 10 : 15.790117800584030 + Root 11 : 15.790117804635940 + Root 12 : 16.045961546013990 + Root 13 : 16.922557324942030 + Root 14 : 16.922557364214400 + Root 15 : 18.229130960624850 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001475329512764 + Root 4 not converged, maximum delta is 0.002329591206191 + Root 5 not converged, maximum delta is 0.002061110044876 + Root 6 not converged, maximum delta is 0.001473963481300 + Root 7 not converged, maximum delta is 0.002977717785911 + Root 8 not converged, maximum delta is 0.500318317505022 + Root 9 not converged, maximum delta is 0.500318317557027 + Root 10 not converged, maximum delta is 0.345366516613835 + Root 11 not converged, maximum delta is 0.345366516473949 + Root 12 not converged, maximum delta is 0.003237434876169 + Root 13 not converged, maximum delta is 0.002905013645589 + Root 14 not converged, maximum delta is 0.002909141693431 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.535467476946462 Change is -0.000051154140864 + Root 2 : 5.078077729910666 Change is -0.000033600130642 + Root 3 : 10.808400027415110 Change is -0.000484030157129 + Root 4 : 11.334806826671550 Change is -0.000437751839402 + Root 5 : 12.354449815473830 Change is -0.000682070803602 + Root 6 : 12.738552975426860 Change is -0.000405550347783 + Root 7 : 13.682836656821980 Change is -0.001642498397215 + Root 8 : 13.841013242057580 Change is -0.000132791762206 + Root 9 : 13.841013242073580 Change is -0.000132791779882 + Root 10 : 15.790006431288990 Change is -0.000111369295038 + Root 11 : 15.790006431301980 Change is -0.000111373333968 + Root 12 : 16.044314168672920 Change is -0.001647377341073 + Root 13 : 16.922482649077460 Change is -0.000074675864565 + Root 14 : 16.922482659801290 Change is -0.000074704413114 + Root 15 : 18.229083366879530 Change is -0.000047593745323 + Iteration 3 Dimension 83 NMult 60 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + 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 0.424419552377007 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.424419552377935 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.357618509465494 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.357618509465597 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.159631634040622 + Root 14 not converged, maximum delta is 0.159618877506053 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.535467177614301 Change is 0.000000299332161 + Root 2 : 5.078077729035148 Change is -0.000000000875518 + Root 3 : 10.808399861240460 Change is -0.000000166174656 + Root 4 : 11.334806601385880 Change is -0.000000225285669 + Root 5 : 12.354449629537860 Change is -0.000000185935977 + Root 6 : 12.738552713115860 Change is -0.000000262311001 + Root 7 : 13.682836225734410 Change is -0.000000431087572 + Root 8 : 13.841013117630100 Change is -0.000000124443482 + Root 9 : 13.841013117630330 Change is -0.000000124427244 + Root 10 : 15.790006292677130 Change is -0.000000138624843 + Root 11 : 15.790006292684860 Change is -0.000000138604137 + Root 12 : 16.044313521919890 Change is -0.000000646753033 + Root 13 : 16.922482217183640 Change is -0.000000431893823 + Root 14 : 16.922482294280650 Change is -0.000000365520642 + Root 15 : 18.229083319284360 Change is -0.000000047595171 + Iteration 4 Dimension 84 NMult 83 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 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.070233012334061 + Root 9 not converged, maximum delta is 0.070233012334031 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.456496506041924 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.456496506041867 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.284656978898503 + Root 14 not converged, maximum delta is 0.284666972258721 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.535467177615047 Change is -0.000000000000746 + Root 2 : 5.078077729035569 Change is 0.000000000000421 + Root 3 : 10.808399861240510 Change is 0.000000000000053 + Root 4 : 11.334806601385850 Change is -0.000000000000029 + Root 5 : 12.354449629537980 Change is 0.000000000000119 + Root 6 : 12.738552713115900 Change is 0.000000000000045 + Root 7 : 13.682836225734510 Change is 0.000000000000103 + Root 8 : 13.841013117628850 Change is -0.000000000001248 + Root 9 : 13.841013117631660 Change is 0.000000000001323 + Root 10 : 15.790006292676300 Change is -0.000000000008553 + Root 11 : 15.790006292685690 Change is 0.000000000008556 + Root 12 : 16.044313521919920 Change is 0.000000000000036 + Root 13 : 16.922482217160520 Change is -0.000000000023117 + Root 14 : 16.922482217307060 Change is -0.000000076973589 + Root 15 : 18.229083316720640 Change is -0.000000002563714 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.022 Y2= 0.022 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= 1.250 Y2= 0.250 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= 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= 1.006 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= 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= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.025 Y2= 0.025 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= 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= 1.002 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= 9 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= 10 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= 11 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= 12 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 + ExtSpn: IState= 13 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= 2.000 S2= 2.000 + ExtSpn: IState= 14 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= 15 X2= 1.000 Y2= 0.000 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 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 1.9462 3.7878 0.4712 + 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 -0.2934 0.0861 0.0269 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 1.2053 0.7249 0.0000 1.9782 0.7653 + 11 -0.7249 1.2053 0.0000 1.9782 0.7653 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3585 0.1285 0.4591 + 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 0.1166 0.0136 0.0194 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.5531 -0.3327 0.0000 0.4166 0.4786 + 11 0.3327 -0.5531 0.0000 0.4166 0.4786 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.6915 -1.1497 0.0000 + 11 1.1497 0.6915 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1878 -1.1094 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 -1.4904 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 -0.9063 -0.9063 -0.6964 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.4849 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 -1.1497 -0.6915 + 11 0.0000 0.0000 0.0000 0.0000 0.6915 -1.1497 + 12 0.0726 0.0726 -2.5655 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.5385 -0.2604 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 -589.4000 589.4000 0.0000 0.0000 + 11 589.4000 -589.4000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.6977 0.6977 0.4651 + 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 -0.0342 0.0342 0.0228 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.6666 -0.2412 0.0000 0.9078 0.6052 + 11 -0.2412 -0.6666 0.0000 0.9078 0.6052 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.5355 eV -489.00 nm f=-0.0000 =2.000 + 1A -> 2A -0.71051 + 1B -> 2B 0.71051 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.07617922433 + 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 5.0781 eV 244.16 nm f=0.4712 =0.000 + 1A -> 2A 0.78410 + 1B -> 2B 0.78410 + 1A <- 2A -0.34952 + 1B <- 2B -0.34952 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.8084 eV 114.71 nm f=0.0000 =2.000 + 1A -> 3A -0.70648 + 1B -> 3B 0.70648 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.3348 eV 109.38 nm f=0.0000 =2.000 + 1A -> 4A 0.70331 + 1B -> 4B -0.70331 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.3544 eV 100.36 nm f=0.0000 =0.000 + 1A -> 3A 0.70659 + 1B -> 3B 0.70659 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.7386 eV 97.33 nm f=0.0269 =0.000 + 1A -> 2A 0.13819 + 1A -> 4A -0.70229 + 1B -> 2B 0.13819 + 1B -> 4B -0.70229 + 1A <- 2A -0.10917 + 1B <- 2B -0.10917 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.6828 eV 90.61 nm f=0.0000 =2.000 + 1A -> 7A 0.70716 + 1B -> 7B -0.70716 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.8410 eV 89.58 nm f=0.0000 =2.000 + 1A -> 5A 0.67819 + 1A -> 6A 0.20146 + 1B -> 5B -0.20700 + 1B -> 6B -0.67652 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.8410 eV 89.58 nm f=0.0000 =2.000 + 1A -> 5A 0.20146 + 1A -> 6A -0.67819 + 1B -> 5B 0.67652 + 1B -> 6B -0.20700 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.7900 eV 78.52 nm f=0.7653 =0.000 + 1A -> 5A 0.60940 + 1A -> 6A 0.35910 + 1B -> 5B 0.36407 + 1B -> 6B 0.60644 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 15.7900 eV 78.52 nm f=0.7653 =0.000 + 1A -> 5A 0.35910 + 1A -> 6A -0.60940 + 1B -> 5B -0.60644 + 1B -> 6B 0.36407 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 16.0443 eV 77.28 nm f=0.0000 =0.000 + 1A -> 7A -0.70654 + 1B -> 7B -0.70654 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 16.9225 eV 73.27 nm f=0.0000 =2.000 + 1A -> 8A 0.70722 + 1B -> 8B -0.70722 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 16.9225 eV 73.27 nm f=0.0000 =2.000 + 1A -> 9A 0.70722 + 1B -> 9B -0.70722 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 18.2291 eV 68.01 nm f=0.0000 =0.000 + 1A -> 8A -0.63495 + 1A -> 9A -0.31120 + 1B -> 8B -0.63193 + 1B -> 9B -0.31728 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:27:16 2021, MaxMem= 33554432 cpu: 10.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 35 4.251884 + Leave Link 108 at Tue Jan 19 19:27:17 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 Tue Jan 19 19:27:17 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:27:17 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= 1.69D-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 Tue Jan 19 19:27:17 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:27:17 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:27:17 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:27:18 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 R1 and R2 ints in memory in canonical form, NReq=8160648. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.978869534933696 + DIIS: error= 7.80D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.978869534933696 IErMin= 1 ErrMin= 7.80D-04 + ErrMax= 7.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.55D-05 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.80D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.714 Goal= None Shift= 0.000 + Gap= 1.714 Goal= None Shift= 0.000 + RMSDP=4.58D-05 MaxDP=1.04D-03 OVMax= 2.44D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.978876316439800 Delta-E= -0.000006781506 Rises=F Damp=F + DIIS: error= 6.17D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.978876316439800 IErMin= 2 ErrMin= 6.17D-05 + ErrMax= 6.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-08 BMatP= 1.55D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.559D-01 0.944D+00 + Coeff: 0.559D-01 0.944D+00 + Gap= 0.111 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=5.37D-06 MaxDP=9.12D-05 DE=-6.78D-06 OVMax= 2.10D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.978875728221959 Delta-E= 0.000000588218 Rises=F Damp=F + DIIS: error= 1.75D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.978875728221959 IErMin= 1 ErrMin= 1.75D-05 + ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-09 BMatP= 6.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.111 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=5.37D-06 MaxDP=9.12D-05 DE= 5.88D-07 OVMax= 1.17D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.978875728720288 Delta-E= -0.000000000498 Rises=F Damp=F + DIIS: error= 3.51D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.978875728720288 IErMin= 2 ErrMin= 3.51D-07 + ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-12 BMatP= 6.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.294D-01 0.103D+01 + Coeff: -0.294D-01 0.103D+01 + Gap= 0.111 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=5.87D-08 MaxDP=7.96D-07 DE=-4.98D-10 OVMax= 8.42D-07 + + Cycle 5 Pass 1 IDiag 1: + E=-0.978875728721911 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.30D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.978875728721911 IErMin= 3 ErrMin= 1.30D-08 + ErrMax= 1.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-14 BMatP= 8.25D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-02-0.595D-01 0.106D+01 + Coeff: 0.131D-02-0.595D-01 0.106D+01 + Gap= 0.111 Goal= None Shift= 0.000 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=2.26D-09 MaxDP=4.10D-08 DE=-1.62D-12 OVMax= 4.25D-08 + + SCF Done: E(UB3LYP) = -0.978875728722 A.U. after 5 cycles + NFock= 5 Conv=0.23D-08 -V/T= 2.2699 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.708504848384D-01 PE=-2.302168475184D+00 EE= 3.172523911391D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:27:19 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12410957D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12410957D+02 + + Leave Link 801 at Tue Jan 19 19:27:19 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -2.503953814825394 + Root 2 : 4.925882711715212 + Root 3 : 10.772679880702820 + Root 4 : 11.276809700904180 + Root 5 : 12.320282546769400 + Root 6 : 12.666060665642250 + Root 7 : 13.507737815628510 + Root 8 : 13.864158393605700 + Root 9 : 13.864158393614180 + Root 10 : 15.783579173435580 + Root 11 : 15.783579173452610 + Root 12 : 15.860347229034910 + Root 13 : 16.769051157576270 + Root 14 : 16.769051213225790 + Root 15 : 18.085057374694680 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001431133056726 + Root 4 not converged, maximum delta is 0.002287407543375 + Root 5 not converged, maximum delta is 0.001711328216910 + Root 6 not converged, maximum delta is 0.001430828548466 + Root 7 not converged, maximum delta is 0.003174127584162 + Root 8 not converged, maximum delta is 0.053126757978871 + Root 9 not converged, maximum delta is 0.053126757978857 + Root 10 not converged, maximum delta is 0.008149539784853 + Root 11 not converged, maximum delta is 0.008149539784913 + Root 12 not converged, maximum delta is 0.003568538073323 + Root 13 not converged, maximum delta is 0.109843995483959 + Root 14 not converged, maximum delta is 0.109841650435570 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.504001006806577 Change is -0.000047191981183 + Root 2 : 4.925853846524337 Change is -0.000028865190875 + Root 3 : 10.772239484451880 Change is -0.000440396250942 + Root 4 : 11.276392482064540 Change is -0.000417218839634 + Root 5 : 12.319701167638440 Change is -0.000581379130958 + Root 6 : 12.665676692047010 Change is -0.000383973595247 + Root 7 : 13.505829249005640 Change is -0.001908566622870 + Root 8 : 13.864096562909400 Change is -0.000061830696299 + Root 9 : 13.864096562922700 Change is -0.000061830691474 + Root 10 : 15.783483549460480 Change is -0.000095623975091 + Root 11 : 15.783483549477120 Change is -0.000095623975493 + Root 12 : 15.858506022268010 Change is -0.001841206766895 + Root 13 : 16.768970443135060 Change is -0.000080714441210 + Root 14 : 16.768970683799420 Change is -0.000080529426361 + Root 15 : 18.084994850865600 Change is -0.000062523829081 + Iteration 3 Dimension 83 NMult 60 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.206759424553455 + Root 9 not converged, maximum delta is 0.206759424552484 + Root 10 not converged, maximum delta is 0.341255216026156 + Root 11 not converged, maximum delta is 0.341255216024465 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.353808366416256 + Root 14 not converged, maximum delta is 0.353791532436976 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.504000463210258 Change is 0.000000543596319 + Root 2 : 4.925853846055292 Change is -0.000000000469045 + Root 3 : 10.772239347295990 Change is -0.000000137155890 + Root 4 : 11.276392163014820 Change is -0.000000319049721 + Root 5 : 12.319701003983780 Change is -0.000000163654666 + Root 6 : 12.665676408766970 Change is -0.000000283280037 + Root 7 : 13.505828850776960 Change is -0.000000398228689 + Root 8 : 13.864096400452870 Change is -0.000000162456531 + Root 9 : 13.864096400463610 Change is -0.000000162459093 + Root 10 : 15.783483430946740 Change is -0.000000118513746 + Root 11 : 15.783483430950640 Change is -0.000000118526477 + Root 12 : 15.858505714240150 Change is -0.000000308027858 + Root 13 : 16.768970272677920 Change is -0.000000170457138 + Root 14 : 16.768970291461730 Change is -0.000000392337700 + Root 15 : 18.084994803187200 Change is -0.000000047678402 + Iteration 4 Dimension 85 NMult 83 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 0.034320272573721 + Root 9 not converged, maximum delta is 0.034320272574810 + Root 10 not converged, maximum delta is 0.331204034270302 + Root 11 not converged, maximum delta is 0.331204034268205 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.120819308120453 + Root 14 not converged, maximum delta is 0.120831197806140 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.504000463211030 Change is -0.000000000000772 + Root 2 : 4.925853846055226 Change is -0.000000000000066 + Root 3 : 10.772239347295980 Change is -0.000000000000015 + Root 4 : 11.276392163014780 Change is -0.000000000000044 + Root 5 : 12.319701003983830 Change is 0.000000000000054 + Root 6 : 12.665676408766940 Change is -0.000000000000027 + Root 7 : 13.505828850776970 Change is 0.000000000000012 + Root 8 : 13.864096400453270 Change is 0.000000000000402 + Root 9 : 13.864096400463980 Change is 0.000000000000375 + Root 10 : 15.783483430940470 Change is -0.000000000006266 + Root 11 : 15.783483430957200 Change is 0.000000000006556 + Root 12 : 15.858505714240230 Change is 0.000000000000073 + Root 13 : 16.768970271596920 Change is -0.000000001080999 + Root 14 : 16.768970271639130 Change is -0.000000019822600 + Root 15 : 18.084994796635670 Change is -0.000000006551527 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.030 Y2= 0.030 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= 2 X2= 1.270 Y2= 0.270 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-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= 1.11D-15 + 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= 1.025 Y2= 0.025 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= 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= 1.002 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 + 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= 2.000 S2= 2.000 + 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 + ExtSpn: IState= 11 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= 12 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= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.9508 3.8055 0.4593 + 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 -0.3161 0.0999 0.0310 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 1.3735 0.3116 0.0000 1.9836 0.7670 + 11 -0.3116 1.3735 0.0000 1.9836 0.7670 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3483 0.1213 0.4467 + 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 0.1253 0.0157 0.0225 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.6279 -0.1424 0.0000 0.4146 0.4765 + 11 0.1424 -0.6279 0.0000 0.4146 0.4765 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.3028 -1.3350 0.0000 + 11 1.3350 0.3028 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1934 -1.1455 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 -1.4809 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 -0.9035 -0.9035 -0.6762 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.5329 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 -1.3350 -0.3028 + 11 0.0000 0.0000 0.0000 0.0000 0.3028 -1.3350 + 12 0.0522 0.0522 -2.6028 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.5550 -0.2625 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 -294.1316 294.1315 0.0000 0.0000 + 11 294.1315 -294.1316 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.6794 0.6794 0.4529 + 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 -0.0396 0.0396 0.0264 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.8625 -0.0444 0.0000 0.9068 0.6046 + 11 -0.0444 -0.8625 0.0000 0.9068 0.6046 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.5040 eV -495.14 nm f=-0.0000 =2.000 + 1A -> 2A -0.71349 + 1B -> 2B 0.71349 + 1A <- 2A 0.11476 + 1B <- 2B -0.11476 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.07089605654 + 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 4.9259 eV 251.70 nm f=0.4593 =0.000 + 1A -> 2A 0.79088 + 1B -> 2B 0.79088 + 1A <- 2A -0.36373 + 1B <- 2B -0.36373 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.7722 eV 115.10 nm f=0.0000 =2.000 + 1A -> 3A -0.70621 + 1B -> 3B 0.70621 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.2764 eV 109.95 nm f=0.0000 =2.000 + 1A -> 4A 0.70349 + 1B -> 4B -0.70349 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.3197 eV 100.64 nm f=0.0000 =0.000 + 1A -> 3A 0.70666 + 1B -> 3B 0.70666 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.6657 eV 97.89 nm f=0.0310 =0.000 + 1A -> 2A 0.13671 + 1A -> 4A -0.70266 + 1B -> 2B 0.13671 + 1B -> 4B -0.70266 + 1A <- 2A -0.10977 + 1B <- 2B -0.10977 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.5058 eV 91.80 nm f=0.0000 =2.000 + 1A -> 7A 0.70697 + 1B -> 7B -0.70697 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.8641 eV 89.43 nm f=0.0000 =2.000 + 1A -> 6A -0.70741 + 1B -> 6B 0.70741 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.8641 eV 89.43 nm f=0.0000 =2.000 + 1A -> 5A 0.70741 + 1B -> 5B -0.70741 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.7835 eV 78.55 nm f=0.7670 =0.000 + 1A -> 5A 0.27685 + 1A -> 6A 0.65089 + 1B -> 5B 0.27691 + 1B -> 6B 0.65086 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 15.7835 eV 78.55 nm f=0.7670 =0.000 + 1A -> 5A 0.65089 + 1A -> 6A -0.27685 + 1B -> 5B 0.65086 + 1B -> 6B -0.27691 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.8585 eV 78.18 nm f=0.0000 =0.000 + 1A -> 7A -0.70663 + 1B -> 7B -0.70663 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 16.7690 eV 73.94 nm f=0.0000 =2.000 + 1A -> 8A 0.69474 + 1A -> 9A -0.13238 + 1B -> 8B 0.13230 + 1B -> 9B -0.69475 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 16.7690 eV 73.94 nm f=0.0000 =2.000 + 1A -> 8A 0.13238 + 1A -> 9A 0.69474 + 1B -> 8B -0.69475 + 1B -> 9B -0.13230 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 18.0850 eV 68.56 nm f=0.0000 =0.000 + 1A -> 8A -0.37556 + 1A -> 9A -0.59913 + 1B -> 8B -0.59918 + 1B -> 9B -0.37549 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:27:30 2021, MaxMem= 33554432 cpu: 10.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 36 4.346370 + Leave Link 108 at Tue Jan 19 19:27:30 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 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 Tue Jan 19 19:27:30 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 0.2300770472 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:27:30 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= 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 Tue Jan 19 19:27:31 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:27:31 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:27:31 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:27:31 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 R1 and R2 ints in memory in canonical form, NReq=8160620. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.974949159130274 + DIIS: error= 7.25D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.974949159130274 IErMin= 1 ErrMin= 7.25D-04 + ErrMax= 7.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 1.35D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.25D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.686 Goal= None Shift= 0.000 + Gap= 1.686 Goal= None Shift= 0.000 + RMSDP=4.43D-05 MaxDP=1.02D-03 OVMax= 2.32D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.974955175279065 Delta-E= -0.000006016149 Rises=F Damp=F + DIIS: error= 5.94D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.974955175279065 IErMin= 2 ErrMin= 5.94D-05 + ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-08 BMatP= 1.35D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.566D-01 0.943D+00 + Coeff: 0.566D-01 0.943D+00 + Gap= 0.106 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.03D-06 MaxDP=8.58D-05 DE=-6.02D-06 OVMax= 1.96D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.974954830483879 Delta-E= 0.000000344795 Rises=F Damp=F + DIIS: error= 1.46D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.974954830483879 IErMin= 1 ErrMin= 1.46D-05 + ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-09 BMatP= 5.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.106 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.03D-06 MaxDP=8.58D-05 DE= 3.45D-07 OVMax= 1.49D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.974954831075672 Delta-E= -0.000000000592 Rises=F Damp=F + DIIS: error= 4.16D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.974954831075672 IErMin= 2 ErrMin= 4.16D-07 + ErrMax= 4.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 5.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.343D-01 0.103D+01 + Coeff: -0.343D-01 0.103D+01 + Gap= 0.106 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=9.15D-08 MaxDP=2.74D-06 DE=-5.92D-10 OVMax= 7.98D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.974954831031746 Delta-E= 0.000000000044 Rises=F Damp=F + DIIS: error= 1.87D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.974954831075672 IErMin= 2 ErrMin= 4.16D-07 + ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-11 BMatP= 1.26D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-01 0.816D+00 0.212D+00 + Coeff: -0.279D-01 0.816D+00 0.212D+00 + Gap= 0.106 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.73D-08 MaxDP=1.26D-06 DE= 4.39D-11 OVMax= 7.29D-06 + + Cycle 6 Pass 1 IDiag 1: + E=-0.974954831079560 Delta-E= -0.000000000048 Rises=F Damp=F + DIIS: error= 2.38D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.974954831079560 IErMin= 4 ErrMin= 2.38D-07 + ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 1.26D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D-02-0.442D-01 0.109D+00 0.934D+00 + Coeff: 0.106D-02-0.442D-01 0.109D+00 0.934D+00 + Gap= 0.106 Goal= None Shift= 0.000 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=6.71D-09 MaxDP=1.83D-07 DE=-4.78D-11 OVMax= 8.22D-07 + + SCF Done: E(UB3LYP) = -0.974954831080 A.U. after 6 cycles + NFock= 6 Conv=0.67D-08 -V/T= 2.2623 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.723469426626D-01 PE=-2.289663821078D+00 EE= 3.122850001228D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:27:33 2021, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12388651D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12388651D+02 + + Leave Link 801 at Tue Jan 19 19:27:33 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 10 was old state 12 + New state 11 was old state 10 + New state 12 was old state 11 + Excitation Energies [eV] at current iteration: + Root 1 : -2.468046277980668 + Root 2 : 4.778398768831136 + Root 3 : 10.732921217878720 + Root 4 : 11.222473026379200 + Root 5 : 12.285121017283770 + Root 6 : 12.599046521638450 + Root 7 : 13.346563062536950 + Root 8 : 13.890099696432160 + Root 9 : 13.890099696443650 + Root 10 : 15.683052236522750 + Root 11 : 15.781420348762710 + Root 12 : 15.781420348774420 + Root 13 : 16.622946600701060 + Root 14 : 16.622946624126420 + Root 15 : 17.947815324924260 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001284663785015 + Root 4 not converged, maximum delta is 0.002219405210429 + Root 5 not converged, maximum delta is 0.001741187378656 + Root 6 not converged, maximum delta is 0.001326545429343 + Root 7 not converged, maximum delta is 0.003231277014945 + Root 8 not converged, maximum delta is 0.147820739445809 + Root 9 not converged, maximum delta is 0.147820739445733 + Root 10 not converged, maximum delta is 0.003592801891394 + Root 11 has converged. + Root 12 has converged. + Root 13 not converged, maximum delta is 0.416107802313746 + Root 14 not converged, maximum delta is 0.416107304287739 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.468090660777699 Change is -0.000044382797032 + Root 2 : 4.778372998676200 Change is -0.000025770154936 + Root 3 : 10.732534942031040 Change is -0.000386275847676 + Root 4 : 11.222084067469160 Change is -0.000388958910037 + Root 5 : 12.284573633693380 Change is -0.000547383590399 + Root 6 : 12.598696110566520 Change is -0.000350411071928 + Root 7 : 13.344594944940870 Change is -0.001968117596079 + Root 8 : 13.890061405780010 Change is -0.000038290652151 + Root 9 : 13.890061405790180 Change is -0.000038290653471 + Root 10 : 15.680891500024330 Change is -0.002160736498425 + Root 11 : 15.781366412208200 Change is -0.000053936554514 + Root 12 : 15.781366412219820 Change is -0.000053936554602 + Root 13 : 16.622885571284230 Change is -0.000061029416837 + Root 14 : 16.622885581075450 Change is -0.000061043050964 + Root 15 : 17.947735713946980 Change is -0.000079610977274 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + DSYEVD-2 returned Info= 161 IAlg= 4 N= 80 NDim= 80 NE2= 303582 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 0.158882859637122 + Root 9 not converged, maximum delta is 0.158882859637074 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.497467431301159 + Root 12 not converged, maximum delta is 0.497467431300950 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.125000833060406 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.125001519478820 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.468089880699210 Change is 0.000000780078489 + Root 2 : 4.778372998495901 Change is -0.000000000180299 + Root 3 : 10.732534815005930 Change is -0.000000127025113 + Root 4 : 11.222083632717830 Change is -0.000000434751330 + Root 5 : 12.284573464729030 Change is -0.000000168964346 + Root 6 : 12.598695832487060 Change is -0.000000278079459 + Root 7 : 13.344594533025030 Change is -0.000000411915835 + Root 8 : 13.890061234161300 Change is -0.000000171618716 + Root 9 : 13.890061234168090 Change is -0.000000171622090 + Root 10 : 15.680890929531400 Change is -0.000000570492933 + Root 11 : 15.781366342245440 Change is -0.000000069962757 + Root 12 : 15.781366342245480 Change is -0.000000069974343 + Root 13 : 16.622885167907720 Change is -0.000000413167733 + Root 14 : 16.622885168016730 Change is -0.000000403267495 + Root 15 : 17.947735706576650 Change is -0.000000007370330 + Iteration 4 Dimension 86 NMult 80 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. + DSYEVD-2 returned Info= 173 IAlg= 4 N= 86 NDim= 86 NE2= 282402 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 0.317082952658014 + Root 9 not converged, maximum delta is 0.317082952657928 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.489163274357506 + Root 12 not converged, maximum delta is 0.489163274357275 + Root 13 not converged, maximum delta is 0.038905218078882 + Root 14 not converged, maximum delta is 0.038905934769036 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.468089880702326 Change is -0.000000000003116 + Root 2 : 4.778372998496141 Change is 0.000000000000239 + Root 3 : 10.732534815006040 Change is 0.000000000000113 + Root 4 : 11.222083632717850 Change is 0.000000000000015 + Root 5 : 12.284573464729000 Change is -0.000000000000035 + Root 6 : 12.598695832487120 Change is 0.000000000000057 + Root 7 : 13.344594533025020 Change is -0.000000000000014 + Root 8 : 13.890061234081520 Change is -0.000000000079774 + Root 9 : 13.890061234092910 Change is -0.000000000075179 + Root 10 : 15.680890929531400 Change is 0.000000000000000 + Root 11 : 15.781366179472900 Change is -0.000000162772541 + Root 12 : 15.781366179484290 Change is -0.000000162761191 + Root 13 : 16.622885167891760 Change is -0.000000000015960 + Root 14 : 16.622885167930460 Change is -0.000000000086276 + Root 15 : 17.947735685686440 Change is -0.000000020890216 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.039 Y2= 0.039 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= 1.291 Y2= 0.291 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= 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= 1.007 Y2= 0.007 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= 1.002 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= 1.026 Y2= 0.026 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= 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= 1.002 Y2= 0.002 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= 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 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= 12 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= 0.000 S2= 0.000 + ExtSpn: IState= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.9545 3.8200 0.4472 + 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 -0.3376 0.1140 0.0352 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 1.4004 0.1647 0.0000 1.9882 0.7687 + 12 -0.1647 1.4004 0.0000 1.9882 0.7687 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3382 0.1144 0.4342 + 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 0.1334 0.0178 0.0256 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 -0.6381 -0.0751 0.0000 0.4128 0.4745 + 12 0.0751 -0.6381 0.0000 0.4128 0.4745 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.1631 -1.3867 0.0000 + 12 1.3867 0.1631 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.1994 -1.1816 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 -1.4699 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 -0.8998 -0.8998 -0.6541 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.5799 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0320 0.0320 -2.6414 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 -1.3867 -0.1631 + 12 0.0000 0.0000 0.0000 0.0000 0.1631 -1.3867 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.5717 -0.2653 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 -161.5506 161.5506 0.0000 0.0000 + 12 161.5506 -161.5506 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.6610 0.6610 0.4407 + 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 -0.0450 0.0450 0.0300 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 -0.8936 -0.0124 0.0000 0.9060 0.6040 + 12 -0.0124 -0.8936 0.0000 0.9060 0.6040 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.4681 eV -502.35 nm f=-0.0000 =2.000 + 1A -> 2A -0.71684 + 1B -> 2B 0.71684 + 1A <- 2A 0.13314 + 1B <- 2B -0.13314 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.06565546922 + 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 4.7784 eV 259.47 nm f=0.4472 =0.000 + 1A -> 2A 0.79788 + 1B -> 2B 0.79788 + 1A <- 2A -0.37806 + 1B <- 2B -0.37806 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.7325 eV 115.52 nm f=0.0000 =2.000 + 1A -> 3A -0.70582 + 1B -> 3B 0.70582 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.2221 eV 110.48 nm f=0.0000 =2.000 + 1A -> 4A -0.70366 + 1B -> 4B 0.70366 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.2846 eV 100.93 nm f=0.0000 =0.000 + 1A -> 3A 0.70673 + 1B -> 3B 0.70673 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.5987 eV 98.41 nm f=0.0352 =0.000 + 1A -> 2A 0.13534 + 1A -> 4A 0.70301 + 1B -> 2B 0.13534 + 1B -> 4B 0.70301 + 1A <- 2A -0.11033 + 1B <- 2B -0.11033 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.3446 eV 92.91 nm f=0.0000 =2.000 + 1A -> 5A 0.70665 + 1B -> 5B -0.70665 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.8901 eV 89.26 nm f=0.0000 =2.000 + 1A -> 6A -0.50790 + 1A -> 7A -0.49249 + 1B -> 6B 0.45666 + 1B -> 7B 0.54034 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.8901 eV 89.26 nm f=0.0000 =2.000 + 1A -> 6A 0.49249 + 1A -> 7A -0.50790 + 1B -> 6B -0.54034 + 1B -> 7B 0.45666 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.6809 eV 79.07 nm f=0.0000 =0.000 + 1A -> 5A -0.70672 + 1B -> 5B -0.70672 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 15.7814 eV 78.56 nm f=0.7687 =0.000 + 1A -> 6A 0.51155 + 1A -> 7A 0.48847 + 1B -> 6B 0.46069 + 1B -> 7B 0.53671 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.7814 eV 78.56 nm f=0.7687 =0.000 + 1A -> 6A 0.48847 + 1A -> 7A -0.51155 + 1B -> 6B 0.53671 + 1B -> 7B -0.46069 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 16.6229 eV 74.59 nm f=0.0000 =2.000 + 1A -> 9A 0.70199 + 1B -> 9B -0.70182 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 16.6229 eV 74.59 nm f=0.0000 =2.000 + 1A -> 8A 0.70199 + 1B -> 8B -0.70182 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 17.9477 eV 69.08 nm f=0.0000 =0.000 + 1A -> 8A -0.55173 + 1A -> 9A -0.44227 + 1B -> 8B -0.55263 + 1B -> 9B -0.44114 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:27:43 2021, MaxMem= 33554432 cpu: 9.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 37 4.440856 + Leave Link 108 at Tue Jan 19 19:27:44 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 Tue Jan 19 19:27:44 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:27:44 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 Tue Jan 19 19:27:44 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:27:44 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:27:44 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:27:44 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 R1 and R2 ints in memory in canonical form, NReq=8160620. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.971225357925288 + DIIS: error= 6.75D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.971225357925288 IErMin= 1 ErrMin= 6.75D-04 + ErrMax= 6.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.18D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.75D-03 + 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 + RMSDP=4.29D-05 MaxDP=9.90D-04 OVMax= 2.19D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.971230698570434 Delta-E= -0.000005340645 Rises=F Damp=F + DIIS: error= 5.72D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.971230698570434 IErMin= 2 ErrMin= 5.72D-05 + ErrMax= 5.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-08 BMatP= 1.18D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.574D-01 0.943D+00 + Coeff: 0.574D-01 0.943D+00 + Gap= 0.102 Goal= None Shift= 0.000 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=4.69D-06 MaxDP=8.07D-05 DE=-5.34D-06 OVMax= 1.83D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.971231357228072 Delta-E= -0.000000658658 Rises=F Damp=F + DIIS: error= 1.65D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.971231357228072 IErMin= 1 ErrMin= 1.65D-05 + ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-09 BMatP= 7.12D-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=4.69D-06 MaxDP=8.07D-05 DE=-6.59D-07 OVMax= 1.90D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.971231358113850 Delta-E= -0.000000000886 Rises=F Damp=F + DIIS: error= 4.37D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.971231358113850 IErMin= 2 ErrMin= 4.37D-07 + ErrMax= 4.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 7.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.360D-01 0.104D+01 + Coeff: -0.360D-01 0.104D+01 + Gap= 0.102 Goal= None Shift= 0.000 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=8.63D-08 MaxDP=2.03D-06 DE=-8.86D-10 OVMax= 1.31D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.971231358117230 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.38D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.971231358117230 IErMin= 3 ErrMin= 1.38D-08 + ErrMax= 1.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-14 BMatP= 1.26D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-02-0.543D-01 0.105D+01 + Coeff: 0.137D-02-0.543D-01 0.105D+01 + Gap= 0.102 Goal= None Shift= 0.000 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=2.78D-09 MaxDP=8.32D-08 DE=-3.38D-12 OVMax= 8.61D-08 + + SCF Done: E(UB3LYP) = -0.971231358117 A.U. after 5 cycles + NFock= 5 Conv=0.28D-08 -V/T= 2.2548 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.740341469072D-01 PE=-2.277940694349D+00 EE= 3.074933984355D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:27:45 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12367056D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12367056D+02 + + Leave Link 801 at Tue Jan 19 19:27:45 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -2.428535378944430 + Root 2 : 4.635468915975432 + Root 3 : 10.689525213481270 + Root 4 : 11.172004939090480 + Root 5 : 12.249688606462000 + Root 6 : 12.537453828105760 + Root 7 : 13.200894334192800 + Root 8 : 13.918457210065110 + Root 9 : 13.918457210078180 + Root 10 : 15.513745805232540 + Root 11 : 15.783250583268950 + Root 12 : 15.783250583283640 + Root 13 : 16.483977242251830 + Root 14 : 16.483977485646810 + Root 15 : 17.817084545949300 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001061363255802 + Root 4 not converged, maximum delta is 0.002120563286710 + Root 5 not converged, maximum delta is 0.001504093645613 + Root 6 not converged, maximum delta is 0.001480174015185 + Root 7 not converged, maximum delta is 0.003145361557029 + Root 8 not converged, maximum delta is 0.006204209664736 + Root 9 not converged, maximum delta is 0.006204209664717 + Root 10 not converged, maximum delta is 0.003470757955552 + Root 11 not converged, maximum delta is 0.002442203700129 + Root 12 not converged, maximum delta is 0.002442203700155 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.490692500694892 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.490691559315562 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.428577622485176 Change is -0.000042243540746 + Root 2 : 4.635445869901280 Change is -0.000023046074152 + Root 3 : 10.689185591775150 Change is -0.000339621706117 + Root 4 : 11.171652057889800 Change is -0.000352881200678 + Root 5 : 12.249239840986710 Change is -0.000448765475293 + Root 6 : 12.537222733945290 Change is -0.000231094160473 + Root 7 : 13.199008525739870 Change is -0.001885808452932 + Root 8 : 13.918408265886880 Change is -0.000048944178230 + Root 9 : 13.918408265900160 Change is -0.000048944178021 + Root 10 : 15.511442971247180 Change is -0.002302833985361 + Root 11 : 15.783232808778410 Change is -0.000017774490535 + Root 12 : 15.783232808793300 Change is -0.000017774490342 + Root 13 : 16.483912328613190 Change is -0.000065157033620 + Root 14 : 16.483912522858610 Change is -0.000064719393225 + Root 15 : 17.817012567768020 Change is -0.000071978181277 + Iteration 3 Dimension 82 NMult 60 NNew 22 + CISAX will form 22 AO SS matrices at one time. + NMat= 22 NSing= 22 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.011084929176959 + Root 9 not converged, maximum delta is 0.011084929177190 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.357116437544461 + Root 12 not converged, maximum delta is 0.357116437544510 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.030282944338857 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.030294966474244 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.428576641927908 Change is 0.000000980557268 + Root 2 : 4.635445869128905 Change is -0.000000000772375 + Root 3 : 10.689185476277120 Change is -0.000000115498031 + Root 4 : 11.171651497011520 Change is -0.000000560878277 + Root 5 : 12.249239705150370 Change is -0.000000135836340 + Root 6 : 12.537222623019450 Change is -0.000000110925834 + Root 7 : 13.199008193113340 Change is -0.000000332626528 + Root 8 : 13.918408066453720 Change is -0.000000199433165 + Root 9 : 13.918408066467010 Change is -0.000000199433153 + Root 10 : 15.511442447582020 Change is -0.000000523665159 + Root 11 : 15.783232607417810 Change is -0.000000201360608 + Root 12 : 15.783232607424750 Change is -0.000000201368550 + Root 13 : 16.483912116686910 Change is -0.000000406171698 + Root 14 : 16.483912201249020 Change is -0.000000127364166 + Root 15 : 17.817012016732330 Change is -0.000000551035696 + Iteration 4 Dimension 86 NMult 82 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 not converged, maximum delta is 0.268755586951207 + Root 9 not converged, maximum delta is 0.268755586951421 + Root 10 has converged. + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.507612488640073 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.507612488639934 + Root 13 not converged, maximum delta is 0.056980495775093 + Root 14 not converged, maximum delta is 0.056990200169094 + Root 15 not converged, maximum delta is 0.001591229367561 + Excitation Energies [eV] at current iteration: + Root 1 : -2.428576641928145 Change is -0.000000000000237 + Root 2 : 4.635445869128852 Change is -0.000000000000053 + Root 3 : 10.689185476277450 Change is 0.000000000000323 + Root 4 : 11.171651497011520 Change is 0.000000000000000 + Root 5 : 12.249239705150110 Change is -0.000000000000255 + Root 6 : 12.537222623019520 Change is 0.000000000000065 + Root 7 : 13.199008193113310 Change is -0.000000000000026 + Root 8 : 13.918408066299850 Change is -0.000000000153866 + Root 9 : 13.918408066310920 Change is -0.000000000156093 + Root 10 : 15.511442447582030 Change is 0.000000000000012 + Root 11 : 15.783232606987170 Change is -0.000000000437581 + Root 12 : 15.783232606999050 Change is -0.000000000418760 + Root 13 : 16.483912115983130 Change is -0.000000000703783 + Root 14 : 16.483912116583630 Change is -0.000000084665392 + Root 15 : 17.817011860313650 Change is -0.000000156418680 + Iteration 5 Dimension 89 NMult 86 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 not converged, maximum delta is 0.183653881291199 + Root 9 not converged, maximum delta is 0.183653881291082 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.335568124821391 + Root 12 not converged, maximum delta is 0.335568124821225 + Root 13 not converged, maximum delta is 0.169035152499796 + Root 14 not converged, maximum delta is 0.169035365168933 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.428576641926977 Change is 0.000000000001168 + Root 2 : 4.635445869128799 Change is -0.000000000000053 + Root 3 : 10.689185476277210 Change is -0.000000000000239 + Root 4 : 11.171651497011580 Change is 0.000000000000059 + Root 5 : 12.249239705150420 Change is 0.000000000000310 + Root 6 : 12.537222623019640 Change is 0.000000000000118 + Root 7 : 13.199008193113300 Change is -0.000000000000012 + Root 8 : 13.918408066303760 Change is 0.000000000003909 + Root 9 : 13.918408066306820 Change is -0.000000000004094 + Root 10 : 15.511442447582070 Change is 0.000000000000036 + Root 11 : 15.783232606985940 Change is -0.000000000001230 + Root 12 : 15.783232606999490 Change is 0.000000000000438 + Root 13 : 16.483912115976620 Change is -0.000000000006504 + Root 14 : 16.483912115999600 Change is -0.000000000584024 + Root 15 : 17.817011783166230 Change is -0.000000077147422 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.049 Y2= 0.049 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= 1.313 Y2= 0.313 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= 1.002 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= 4 X2= 1.007 Y2= 0.007 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= 1.002 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= 6 X2= 1.026 Y2= 0.026 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= 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= 1.002 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= 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 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= 12 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= 13 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= 14 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= 2.000 S2= 2.000 + ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-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 1.9574 3.8314 0.4351 + 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 -0.3580 0.1282 0.0394 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 1.4113 -0.0199 0.0000 1.9922 0.7703 + 12 0.0199 1.4113 0.0000 1.9922 0.7703 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3283 0.1077 0.4217 + 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 0.1409 0.0199 0.0287 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 -0.6412 0.0091 0.0000 0.4113 0.4727 + 12 -0.0091 -0.6412 0.0000 0.4113 0.4727 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 -0.0201 -1.4238 0.0000 + 12 1.4238 -0.0201 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.2039 -1.2178 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 -1.4577 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 -0.8952 -0.8952 -0.6297 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.6258 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0120 0.0120 -2.6817 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 -1.4238 0.0201 + 12 0.0000 0.0000 0.0000 0.0000 -0.0201 -1.4238 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.5891 -0.2660 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 20.0573 -20.0574 0.0000 0.0000 + 12 -20.0574 20.0573 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.6425 0.6425 0.4283 + 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 -0.0505 0.0505 0.0336 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 -0.9050 -0.0002 0.0000 0.9051 0.6034 + 12 -0.0002 -0.9050 0.0000 0.9051 0.6034 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.4286 eV -510.52 nm f=-0.0000 =2.000 + 1A -> 2A -0.72052 + 1B -> 2B 0.72052 + 1A <- 2A 0.15100 + 1B <- 2B -0.15100 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.06047991138 + 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 4.6354 eV 267.47 nm f=0.4351 =0.000 + 1A -> 2A 0.80511 + 1B -> 2B 0.80511 + 1A <- 2A -0.39251 + 1B <- 2B -0.39251 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.6892 eV 115.99 nm f=0.0000 =2.000 + 1A -> 3A -0.70530 + 1B -> 3B 0.70530 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.1717 eV 110.98 nm f=0.0000 =2.000 + 1A -> 4A -0.70382 + 1B -> 4B 0.70382 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.2492 eV 101.22 nm f=0.0000 =0.000 + 1A -> 3A 0.70680 + 1B -> 3B 0.70680 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.5372 eV 98.89 nm f=0.0394 =0.000 + 1A -> 2A 0.13407 + 1A -> 4A 0.70333 + 1B -> 2B 0.13407 + 1B -> 4B 0.70333 + 1A <- 2A -0.11088 + 1B <- 2B -0.11088 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.1990 eV 93.93 nm f=0.0000 =2.000 + 1A -> 5A 0.70620 + 1B -> 5B -0.70620 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.9184 eV 89.08 nm f=0.0000 =2.000 + 1A -> 6A -0.57891 + 1A -> 7A 0.40663 + 1B -> 6B 0.70149 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.9184 eV 89.08 nm f=0.0000 =2.000 + 1A -> 6A 0.40663 + 1A -> 7A 0.57891 + 1B -> 7B -0.70149 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.5114 eV 79.93 nm f=0.0000 =0.000 + 1A -> 5A -0.70681 + 1B -> 5B -0.70681 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 15.7832 eV 78.55 nm f=0.7703 =0.000 + 1A -> 6A 0.69980 + 1A -> 7A -0.10276 + 1B -> 6B 0.58518 + 1B -> 7B 0.39729 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.7832 eV 78.55 nm f=0.7703 =0.000 + 1A -> 6A 0.10276 + 1A -> 7A 0.69980 + 1B -> 6B -0.39729 + 1B -> 7B 0.58518 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 16.4839 eV 75.22 nm f=0.0000 =2.000 + 1A -> 8A 0.70553 + 1B -> 8B -0.51247 + 1B -> 9B 0.48744 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 16.4839 eV 75.22 nm f=0.0000 =2.000 + 1A -> 9A 0.70553 + 1B -> 8B -0.48744 + 1B -> 9B -0.51247 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 17.8170 eV 69.59 nm f=0.0000 =0.000 + 1A -> 8A -0.60945 + 1A -> 9A -0.35859 + 1B -> 8B -0.69825 + 1B -> 9B 0.11164 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:27:57 2021, MaxMem= 33554432 cpu: 10.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 38 4.535343 + Leave Link 108 at Tue Jan 19 19:27:57 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 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 Tue Jan 19 19:27:57 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 0.2204905036 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:27:57 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= 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 Tue Jan 19 19:27:57 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:27:57 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:27:57 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:27:57 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 R1 and R2 ints in memory in canonical form, NReq=8160620. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.967689560159944 + DIIS: error= 6.29D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.967689560159944 IErMin= 1 ErrMin= 6.29D-04 + ErrMax= 6.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.03D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.29D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.623 Goal= None Shift= 0.000 + Gap= 1.623 Goal= None Shift= 0.000 + RMSDP=4.17D-05 MaxDP=9.64D-04 OVMax= 2.08D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.967694306521755 Delta-E= -0.000004746362 Rises=F Damp=F + DIIS: error= 5.51D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.967694306521755 IErMin= 2 ErrMin= 5.51D-05 + ErrMax= 5.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-08 BMatP= 1.03D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.581D-01 0.942D+00 + Coeff: 0.581D-01 0.942D+00 + Gap= 0.097 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=4.38D-06 MaxDP=7.63D-05 DE=-4.75D-06 OVMax= 1.72D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.967696856836277 Delta-E= -0.000002550315 Rises=F Damp=F + DIIS: error= 2.27D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.967696856836277 IErMin= 1 ErrMin= 2.27D-05 + ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.097 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=4.38D-06 MaxDP=7.63D-05 DE=-2.55D-06 OVMax= 2.52D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.967696858254147 Delta-E= -0.000000001418 Rises=F Damp=F + DIIS: error= 1.89D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.967696858254147 IErMin= 2 ErrMin= 1.89D-06 + ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-11 BMatP= 1.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D-01 0.102D+01 + Coeff: -0.245D-01 0.102D+01 + Gap= 0.097 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=3.25D-07 MaxDP=9.21D-06 DE=-1.42D-09 OVMax= 3.92D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.967696857066602 Delta-E= 0.000000001188 Rises=F Damp=F + DIIS: error= 9.49D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.967696858254147 IErMin= 2 ErrMin= 1.89D-06 + ErrMax= 9.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 8.29D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.258D-01 0.852D+00 0.174D+00 + Coeff: -0.258D-01 0.852D+00 0.174D+00 + Gap= 0.097 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=2.59D-07 MaxDP=5.59D-06 DE= 1.19D-09 OVMax= 3.30D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.967696858308347 Delta-E= -0.000000001242 Rises=F Damp=F + DIIS: error= 1.12D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.967696858308347 IErMin= 4 ErrMin= 1.12D-07 + ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-13 BMatP= 8.29D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-02-0.489D-01 0.257D-02 0.105D+01 + Coeff: 0.115D-02-0.489D-01 0.257D-02 0.105D+01 + Gap= 0.097 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=4.38D-09 MaxDP=1.49D-07 DE=-1.24D-09 OVMax= 3.91D-07 + + SCF Done: E(UB3LYP) = -0.967696858308 A.U. after 6 cycles + NFock= 6 Conv=0.44D-08 -V/T= 2.2472 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.758852009620D-01 PE=-2.266943903328D+00 EE= 3.028713404789D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:27:59 2021, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12386817D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.97262564D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12386817D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.97262564D-01 + + Leave Link 801 at Tue Jan 19 19:27:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -2.386125793739446 + Root 2 : 4.496913762058328 + Root 3 : 10.642515329431770 + Root 4 : 11.125203089581000 + Root 5 : 12.214174139967170 + Root 6 : 12.481190673274840 + Root 7 : 13.071057431857090 + Root 8 : 13.948722554037980 + Root 9 : 13.948722554050050 + Root 10 : 15.353009995019920 + Root 11 : 15.788671995280740 + Root 12 : 15.788671995294320 + Root 13 : 16.351814169474680 + Root 14 : 16.351814178367750 + Root 15 : 17.692617990135870 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001990734661947 + Root 5 not converged, maximum delta is 0.001301240153532 + Root 6 not converged, maximum delta is 0.001679864562887 + Root 7 not converged, maximum delta is 0.002943451895160 + Root 8 not converged, maximum delta is 0.246838763044828 + Root 9 not converged, maximum delta is 0.246838763044798 + Root 10 not converged, maximum delta is 0.003382846006003 + Root 11 not converged, maximum delta is 0.186955618664701 + Root 12 not converged, maximum delta is 0.186955618664695 + Root 13 not converged, maximum delta is 0.013488322211493 + Root 14 not converged, maximum delta is 0.013481605687189 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.386166229540331 Change is -0.000040435800886 + Root 2 : 4.496891726751691 Change is -0.000022035306637 + Root 3 : 10.642198549537340 Change is -0.000316779894431 + Root 4 : 11.124892237870730 Change is -0.000310851710272 + Root 5 : 12.213871601984740 Change is -0.000302537982425 + Root 6 : 12.480907081847890 Change is -0.000283591426953 + Root 7 : 13.069381658947350 Change is -0.001675772909738 + Root 8 : 13.948638802681520 Change is -0.000083751356455 + Root 9 : 13.948638802690970 Change is -0.000083751359072 + Root 10 : 15.350898630065410 Change is -0.002111364954513 + Root 11 : 15.788634099422050 Change is -0.000037895858690 + Root 12 : 15.788634099433720 Change is -0.000037895860599 + Root 13 : 16.351714661039320 Change is -0.000099508435352 + Root 14 : 16.351714665255860 Change is -0.000099513111896 + Root 15 : 17.692505904681070 Change is -0.000112085454794 + Iteration 3 Dimension 82 NMult 60 NNew 22 + CISAX will form 22 AO SS matrices at one time. + NMat= 22 NSing= 22 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.460832806660029 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.460832806660130 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.304883532925708 + Root 12 not converged, maximum delta is 0.304883532925620 + Root 13 not converged, maximum delta is 0.117390950853804 + Root 14 not converged, maximum delta is 0.117396713585103 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.386165110354058 Change is 0.000001119186273 + Root 2 : 4.496891724303943 Change is -0.000000002447748 + Root 3 : 10.642198467077680 Change is -0.000000082459661 + Root 4 : 11.124891554586300 Change is -0.000000683284425 + Root 5 : 12.213871537012390 Change is -0.000000064972352 + Root 6 : 12.480906846892940 Change is -0.000000234954940 + Root 7 : 13.069380998463330 Change is -0.000000660484018 + Root 8 : 13.948638323295790 Change is -0.000000479395187 + Root 9 : 13.948638323301800 Change is -0.000000479379716 + Root 10 : 15.350898108922820 Change is -0.000000521142590 + Root 11 : 15.788633742549800 Change is -0.000000356872247 + Root 12 : 15.788633742551350 Change is -0.000000356882374 + Root 13 : 16.351714598342170 Change is -0.000000062697155 + Root 14 : 16.351714602355570 Change is -0.000000062900289 + Root 15 : 17.692505766889940 Change is -0.000000137791137 + Iteration 4 Dimension 85 NMult 82 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 not converged, maximum delta is 0.382075808284349 + Root 9 not converged, maximum delta is 0.382075808284168 + Root 10 has converged. + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.183563937764184 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.183563937764265 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.184918772433155 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.184916053257581 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.386165110354799 Change is -0.000000000000741 + Root 2 : 4.496891724303705 Change is -0.000000000000238 + Root 3 : 10.642198467077720 Change is 0.000000000000038 + Root 4 : 11.124891554586240 Change is -0.000000000000059 + Root 5 : 12.213871537012430 Change is 0.000000000000039 + Root 6 : 12.480906846892970 Change is 0.000000000000026 + Root 7 : 13.069380998463420 Change is 0.000000000000082 + Root 8 : 13.948638323222730 Change is -0.000000000073059 + Root 9 : 13.948638323234780 Change is -0.000000000067022 + Root 10 : 15.350898108922800 Change is -0.000000000000021 + Root 11 : 15.788633741245200 Change is -0.000000001306145 + Root 12 : 15.788633741250840 Change is -0.000000001298964 + Root 13 : 16.351714598321210 Change is -0.000000004034362 + Root 14 : 16.351714598343830 Change is 0.000000000001656 + Root 15 : 17.692505766325670 Change is -0.000000000564263 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.060 Y2= 0.060 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= 1.337 Y2= 0.337 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= 1.002 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= 4 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= 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= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.026 Y2= 0.026 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= 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= 1.002 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= 9 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= 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 + ExtSpn: IState= 11 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= 12 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= 13 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= 2.000 S2= 2.000 + ExtSpn: IState= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.9596 3.8399 0.4230 + 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 -0.3774 0.1424 0.0435 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.7587 1.1915 0.0000 1.9954 0.7719 + 12 1.1915 -0.7587 0.0000 1.9954 0.7719 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3184 0.1014 0.4091 + 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 0.1479 0.0219 0.0318 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 -0.3439 -0.5400 0.0000 0.4099 0.4710 + 12 -0.5400 0.3439 0.0000 0.4099 0.4710 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 1.2246 -0.7798 0.0000 + 12 -0.7798 -1.2246 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.2099 -1.2536 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 -1.4443 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 -0.8897 -0.8897 -0.6025 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.6706 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.0080 -0.0080 -2.7242 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 -0.7798 -1.2246 + 12 0.0000 0.0000 0.0000 0.0000 -1.2246 0.7798 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.6065 -0.2689 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 -657.0655 657.0656 0.0000 0.0000 + 12 657.0656 -657.0655 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.6240 0.6240 0.4160 + 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 -0.0558 0.0558 0.0372 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 -0.2609 -0.6435 0.0000 0.9044 0.6029 + 12 -0.6435 -0.2609 0.0000 0.9044 0.6029 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.3862 eV -519.60 nm f=-0.0000 =2.000 + 1A -> 2A -0.72451 + 1B -> 2B 0.72451 + 1A <- 2A 0.16842 + 1B <- 2B -0.16842 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.05538681640 + 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 4.4969 eV 275.71 nm f=0.4230 =0.000 + 1A -> 2A 0.81258 + 1B -> 2B 0.81258 + 1A <- 2A -0.40709 + 1B <- 2B -0.40709 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.6422 eV 116.50 nm f=0.0000 =2.000 + 1A -> 3A -0.70466 + 1B -> 3B 0.70466 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.1249 eV 111.45 nm f=0.0000 =2.000 + 1A -> 4A -0.70396 + 1B -> 4B 0.70396 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.2139 eV 101.51 nm f=0.0000 =0.000 + 1A -> 3A 0.70687 + 1B -> 3B 0.70687 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.4809 eV 99.34 nm f=0.0435 =0.000 + 1A -> 2A 0.13290 + 1A -> 4A 0.70363 + 1B -> 2B 0.13290 + 1B -> 4B 0.70363 + 1A <- 2A -0.11140 + 1B <- 2B -0.11140 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.0694 eV 94.87 nm f=0.0000 =2.000 + 1A -> 5A 0.70560 + 1B -> 5B -0.70560 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.9486 eV 88.89 nm f=0.0000 =2.000 + 1A -> 7A -0.70100 + 1B -> 6B 0.62927 + 1B -> 7B 0.32327 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.9486 eV 88.89 nm f=0.0000 =2.000 + 1A -> 6A 0.70100 + 1B -> 6B 0.32327 + 1B -> 7B -0.62927 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.3509 eV 80.77 nm f=0.0000 =0.000 + 1A -> 5A -0.70689 + 1B -> 5B -0.70689 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 15.7886 eV 78.53 nm f=0.7719 =0.000 + 1A -> 6A 0.47562 + 1A -> 7A 0.52350 + 1B -> 6B 0.15687 + 1B -> 7B 0.68967 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.7886 eV 78.53 nm f=0.7719 =0.000 + 1A -> 6A -0.52350 + 1A -> 7A 0.47562 + 1B -> 6B 0.68967 + 1B -> 7B -0.15687 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 16.3517 eV 75.82 nm f=0.0000 =2.000 + 1A -> 8A -0.37716 + 1A -> 9A 0.59832 + 1B -> 8B -0.52664 + 1B -> 9B -0.47211 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 16.3517 eV 75.82 nm f=0.0000 =2.000 + 1A -> 8A 0.59832 + 1A -> 9A 0.37716 + 1B -> 8B -0.47211 + 1B -> 9B 0.52664 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 17.6925 eV 70.08 nm f=0.0000 =0.000 + 1A -> 8A 0.38362 + 1A -> 9A -0.59401 + 1B -> 8B -0.52131 + 1B -> 9B -0.47775 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:28:08 2021, MaxMem= 33554432 cpu: 9.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 39 4.629829 + Leave Link 108 at Tue Jan 19 19:28:09 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 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 Tue Jan 19 19:28:09 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 0.2159906974 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:28:09 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= 1.72D-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 Tue Jan 19 19:28:09 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:28:09 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:28:09 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:28:09 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 R1 and R2 ints in memory in canonical form, NReq=8160592. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.964333788237558 + DIIS: error= 5.86D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.964333788237558 IErMin= 1 ErrMin= 5.86D-04 + ErrMax= 5.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-06 BMatP= 9.01D-06 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.86D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.592 Goal= None Shift= 0.000 + Gap= 1.592 Goal= None Shift= 0.000 + RMSDP=4.06D-05 MaxDP=9.39D-04 OVMax= 1.97D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.964338009380487 Delta-E= -0.000004221143 Rises=F Damp=F + DIIS: error= 5.30D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.964338009380487 IErMin= 2 ErrMin= 5.30D-05 + ErrMax= 5.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-08 BMatP= 9.01D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.588D-01 0.941D+00 + Coeff: 0.588D-01 0.941D+00 + Gap= 0.093 Goal= None Shift= 0.000 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=4.09D-06 MaxDP=7.17D-05 DE=-4.22D-06 OVMax= 1.61D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.964342924464157 Delta-E= -0.000004915084 Rises=F Damp=F + DIIS: error= 2.77D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.964342924464157 IErMin= 1 ErrMin= 2.77D-05 + ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 2.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.093 Goal= None Shift= 0.000 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=4.09D-06 MaxDP=7.17D-05 DE=-4.92D-06 OVMax= 2.87D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.964342926640462 Delta-E= -0.000000002176 Rises=F Damp=F + DIIS: error= 5.74D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.964342926640462 IErMin= 2 ErrMin= 5.74D-07 + ErrMax= 5.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 2.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.271D-01 0.103D+01 + Coeff: -0.271D-01 0.103D+01 + Gap= 0.093 Goal= None Shift= 0.000 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=1.28D-07 MaxDP=3.22D-06 DE=-2.18D-09 OVMax= 1.76D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.964342926646812 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 2.16D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.964342926646812 IErMin= 3 ErrMin= 2.16D-08 + ErrMax= 2.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-14 BMatP= 2.24D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D-02-0.596D-01 0.106D+01 + Coeff: 0.130D-02-0.596D-01 0.106D+01 + Gap= 0.093 Goal= None Shift= 0.000 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=4.83D-09 MaxDP=1.34D-07 DE=-6.35D-12 OVMax= 9.00D-08 + + SCF Done: E(UB3LYP) = -0.964342926647 A.U. after 5 cycles + NFock= 5 Conv=0.48D-08 -V/T= 2.2397 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.778753578831D-01 PE=-2.256621962391D+00 EE= 2.984129804770D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:28:10 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12405815D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.93062103D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12405815D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.93062103D-01 + + Leave Link 801 at Tue Jan 19 19:28:10 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -2.341408115661178 + Root 2 : 4.362582689590058 + Root 3 : 10.591874404241010 + Root 4 : 11.081874389800330 + Root 5 : 12.178772519520070 + Root 6 : 12.429658406557850 + Root 7 : 12.957782230791590 + Root 8 : 13.980365889755650 + Root 9 : 13.980365889769680 + Root 10 : 15.202279305485180 + Root 11 : 15.797151623840200 + Root 12 : 15.797151623852610 + Root 13 : 16.226063421790750 + Root 14 : 16.226065122420770 + Root 15 : 17.574021210172820 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001837541783845 + Root 5 not converged, maximum delta is 0.001032828625154 + Root 6 not converged, maximum delta is 0.001489164232121 + Root 7 not converged, maximum delta is 0.002728603597730 + Root 8 not converged, maximum delta is 0.001621950232861 + Root 9 not converged, maximum delta is 0.001621950232666 + Root 10 not converged, maximum delta is 0.003086721352175 + Root 11 not converged, maximum delta is 0.195932723745042 + Root 12 not converged, maximum delta is 0.195932723744999 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.054587339200964 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.054611096906236 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.341446750126070 Change is -0.000038634464892 + Root 2 : 4.362539390188866 Change is -0.000043299401192 + Root 3 : 10.591634095068960 Change is -0.000240309172048 + Root 4 : 11.081613597445530 Change is -0.000260792354794 + Root 5 : 12.178538599490250 Change is -0.000233920029822 + Root 6 : 12.429422540350880 Change is -0.000235866206976 + Root 7 : 12.956305017516460 Change is -0.001477213275128 + Root 8 : 13.980266365065840 Change is -0.000099524689811 + Root 9 : 13.980266365079880 Change is -0.000099524689792 + Root 10 : 15.200544900575940 Change is -0.001734404909236 + Root 11 : 15.797106325254260 Change is -0.000045298585940 + Root 12 : 15.797106325264080 Change is -0.000045298588535 + Root 13 : 16.225951492746650 Change is -0.000113629674123 + Root 14 : 16.225951583155150 Change is -0.000111838635601 + Root 15 : 17.573894029506530 Change is -0.000127180666290 + Iteration 3 Dimension 82 NMult 60 NNew 22 + CISAX will form 22 AO SS matrices at one time. + NMat= 22 NSing= 22 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.434953158709294 + Root 9 not converged, maximum delta is 0.434953158709081 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.194328192577690 + Root 12 not converged, maximum delta is 0.194328192576602 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.009698158930979 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.009731614211595 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.341445611853038 Change is 0.000001138273032 + Root 2 : 4.362539380436722 Change is -0.000000009752144 + Root 3 : 10.591634001101380 Change is -0.000000093967586 + Root 4 : 11.081612922098180 Change is -0.000000675347357 + Root 5 : 12.178538541400490 Change is -0.000000058089761 + Root 6 : 12.429422429991010 Change is -0.000000110359865 + Root 7 : 12.956304388642840 Change is -0.000000628873622 + Root 8 : 13.980266144923990 Change is -0.000000220141851 + Root 9 : 13.980266144928340 Change is -0.000000220151548 + Root 10 : 15.200544469213530 Change is -0.000000431362414 + Root 11 : 15.797106025389900 Change is -0.000000299864360 + Root 12 : 15.797106025402220 Change is -0.000000299861859 + Root 13 : 16.225951328033860 Change is -0.000000255121291 + Root 14 : 16.225951382204610 Change is -0.000000110542045 + Root 15 : 17.573893903622930 Change is -0.000000125883597 + Iteration 4 Dimension 83 NMult 82 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 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.045748243302779 + Root 9 not converged, maximum delta is 0.045748243302891 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.002586648153758 + Root 12 not converged, maximum delta is 0.002586648153942 + Root 13 not converged, maximum delta is 0.106084527538096 + Root 14 not converged, maximum delta is 0.106086304954678 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.341445611853319 Change is -0.000000000000281 + Root 2 : 4.362539380436909 Change is 0.000000000000188 + Root 3 : 10.591634001101380 Change is 0.000000000000000 + Root 4 : 11.081612922098250 Change is 0.000000000000076 + Root 5 : 12.178538541400430 Change is -0.000000000000060 + Root 6 : 12.429422429990980 Change is -0.000000000000027 + Root 7 : 12.956304388642840 Change is 0.000000000000000 + Root 8 : 13.980266144923180 Change is -0.000000000000801 + Root 9 : 13.980266144929130 Change is 0.000000000000788 + Root 10 : 15.200544469213450 Change is -0.000000000000079 + Root 11 : 15.797106025389900 Change is 0.000000000000000 + Root 12 : 15.797106025402120 Change is -0.000000000000094 + Root 13 : 16.225951328029390 Change is -0.000000000004471 + Root 14 : 16.225951328215390 Change is -0.000000053989212 + Root 15 : 17.573893900383870 Change is -0.000000003239065 + Iteration 5 Dimension 84 NMult 83 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 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.448588901882983 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.448588901882782 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.170024507386521 + Root 12 not converged, maximum delta is 0.170024507385416 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.064731025474597 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.064731397623679 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.341445611851054 Change is 0.000000000002265 + Root 2 : 4.362539380437023 Change is 0.000000000000113 + Root 3 : 10.591634001101350 Change is -0.000000000000023 + Root 4 : 11.081612922098150 Change is -0.000000000000104 + Root 5 : 12.178538541400450 Change is 0.000000000000020 + Root 6 : 12.429422429991010 Change is 0.000000000000027 + Root 7 : 12.956304388642720 Change is -0.000000000000115 + Root 8 : 13.980266144921020 Change is -0.000000000008099 + Root 9 : 13.980266144931380 Change is 0.000000000008196 + Root 10 : 15.200544469213460 Change is 0.000000000000015 + Root 11 : 15.797106025390820 Change is 0.000000000000921 + Root 12 : 15.797106025401200 Change is -0.000000000000927 + Root 13 : 16.225951327668100 Change is -0.000000000547300 + Root 14 : 16.225951328030150 Change is 0.000000000000758 + Root 15 : 17.573893899220460 Change is -0.000000001163402 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.072 Y2= 0.072 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= 2 X2= 1.361 Y2= 0.361 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= 3 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= 4 X2= 1.007 Y2= 0.007 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= 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= 1.026 Y2= 0.026 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= 7 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= 8 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= 9 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= 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 + ExtSpn: IState= 11 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= 12 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= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.9610 3.8456 0.4110 + 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 -0.3956 0.1565 0.0477 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 1.2182 0.7170 0.0000 1.9981 0.7733 + 12 0.7170 -1.2182 0.0000 1.9981 0.7733 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3088 0.0954 0.3965 + 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 0.1542 0.0238 0.0347 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 -0.5509 -0.3243 0.0000 0.4087 0.4693 + 12 -0.3243 0.5509 0.0000 0.4087 0.4693 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.7507 -1.2754 0.0000 + 12 -1.2754 -0.7507 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.2152 -1.2895 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 -1.4296 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 -0.8833 -0.8833 -0.5714 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.7141 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.0280 -0.0280 -2.7694 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 -1.2754 -0.7507 + 12 0.0000 0.0000 0.0000 0.0000 -0.7507 1.2754 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.6245 -0.2710 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 -646.7051 646.7051 0.0000 0.0000 + 12 646.7051 -646.7051 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.6055 0.6055 0.4037 + 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 -0.0610 0.0610 0.0407 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 -0.6711 -0.2325 0.0000 0.9037 0.6025 + 12 -0.2325 -0.6711 0.0000 0.9037 0.6025 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.3414 eV -529.52 nm f=-0.0000 =2.000 + 1A -> 2A -0.72879 + 1B -> 2B 0.72879 + 1A <- 2A 0.18546 + 1B <- 2B -0.18546 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.05038947334 + 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 4.3625 eV 284.20 nm f=0.4110 =0.000 + 1A -> 2A 0.82029 + 1B -> 2B 0.82029 + 1A <- 2A -0.42179 + 1B <- 2B -0.42179 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.5916 eV 117.06 nm f=0.0000 =2.000 + 1A -> 3A -0.70391 + 1B -> 3B 0.70391 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.0816 eV 111.88 nm f=0.0000 =2.000 + 1A -> 4A -0.70410 + 1B -> 4B 0.70410 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.1785 eV 101.81 nm f=0.0000 =0.000 + 1A -> 3A 0.70694 + 1B -> 3B 0.70694 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.4294 eV 99.75 nm f=0.0477 =0.000 + 1A -> 2A 0.13182 + 1A -> 4A 0.70390 + 1B -> 2B 0.13182 + 1B -> 4B 0.70390 + 1A <- 2A -0.11191 + 1B <- 2B -0.11191 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.9563 eV 95.69 nm f=0.0000 =2.000 + 1A -> 5A 0.70489 + 1B -> 5B -0.70489 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.9803 eV 88.69 nm f=0.0000 =2.000 + 1A -> 6A -0.37747 + 1A -> 7A -0.59831 + 1B -> 6B 0.14964 + 1B -> 7B 0.69143 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.9803 eV 88.69 nm f=0.0000 =2.000 + 1A -> 6A 0.59831 + 1A -> 7A -0.37747 + 1B -> 6B -0.69143 + 1B -> 7B 0.14964 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.2005 eV 81.57 nm f=0.0000 =0.000 + 1A -> 5A -0.70696 + 1B -> 5B -0.70696 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 15.7971 eV 78.49 nm f=0.7733 =0.000 + 1A -> 6A 0.67541 + 1A -> 7A 0.20992 + 1B -> 6B 0.56261 + 1B -> 7B 0.42862 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.7971 eV 78.49 nm f=0.7733 =0.000 + 1A -> 6A -0.20992 + 1A -> 7A 0.67541 + 1B -> 6B -0.42862 + 1B -> 7B 0.56261 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 16.2260 eV 76.41 nm f=0.0000 =2.000 + 1A -> 8A 0.65298 + 1A -> 9A 0.27179 + 1B -> 8B -0.68086 + 1B -> 9B -0.19153 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 16.2260 eV 76.41 nm f=0.0000 =2.000 + 1A -> 8A -0.27179 + 1A -> 9A 0.65298 + 1B -> 8B 0.19153 + 1B -> 9B -0.68086 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 17.5739 eV 70.55 nm f=0.0000 =0.000 + 1A -> 8A -0.65929 + 1A -> 9A -0.25564 + 1B -> 8B -0.68518 + 1B -> 9B -0.17475 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:28:20 2021, MaxMem= 33554432 cpu: 8.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 40 4.724315 + Leave Link 108 at Tue Jan 19 19:28:20 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 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 Tue Jan 19 19:28:20 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 0.2116708834 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:28:20 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= 1.72D-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 Tue Jan 19 19:28:20 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:28:20 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:28:20 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:28:21 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 R1 and R2 ints in memory in canonical form, NReq=8160592. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.961150609712067 + DIIS: error= 5.45D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.961150609712067 IErMin= 1 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-06 BMatP= 7.86D-06 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.561 Goal= None Shift= 0.000 + Gap= 1.561 Goal= None Shift= 0.000 + RMSDP=3.95D-05 MaxDP=9.13D-04 OVMax= 1.87D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.961154361858674 Delta-E= -0.000003752147 Rises=F Damp=F + DIIS: error= 5.11D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.961154361858674 IErMin= 2 ErrMin= 5.11D-05 + ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-08 BMatP= 7.86D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.597D-01 0.940D+00 + Coeff: 0.597D-01 0.940D+00 + Gap= 0.089 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=3.81D-06 MaxDP=6.77D-05 DE=-3.75D-06 OVMax= 1.52D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.961161321866681 Delta-E= -0.000006960008 Rises=F Damp=F + DIIS: error= 2.60D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.961161321866681 IErMin= 1 ErrMin= 2.60D-05 + ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 2.17D-08 + 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=3.81D-06 MaxDP=6.77D-05 DE=-6.96D-06 OVMax= 3.35D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.961161324535661 Delta-E= -0.000000002669 Rises=F Damp=F + DIIS: error= 1.43D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.961161324535661 IErMin= 2 ErrMin= 1.43D-06 + ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-11 BMatP= 2.17D-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= 0.089 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.93D-07 MaxDP=9.21D-06 DE=-2.67D-09 OVMax= 3.25D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.961161323684088 Delta-E= 0.000000000852 Rises=F Damp=F + DIIS: error= 8.03D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.961161324535661 IErMin= 2 ErrMin= 1.43D-06 + ErrMax= 8.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 5.91D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.214D-01 0.862D+00 0.159D+00 + Coeff: -0.214D-01 0.862D+00 0.159D+00 + Gap= 0.089 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=2.21D-07 MaxDP=4.72D-06 DE= 8.52D-10 OVMax= 2.83D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.961161324570697 Delta-E= -0.000000000887 Rises=F Damp=F + DIIS: error= 2.18D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.961161324570697 IErMin= 4 ErrMin= 2.18D-07 + ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-13 BMatP= 5.91D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.968D-03-0.470D-01 0.194D-01 0.103D+01 + Coeff: 0.968D-03-0.470D-01 0.194D-01 0.103D+01 + Gap= 0.089 Goal= None Shift= 0.000 + Gap= 0.089 Goal= None Shift= 0.000 + RMSDP=7.56D-09 MaxDP=2.50D-07 DE=-8.87D-10 OVMax= 7.51D-07 + + SCF Done: E(UB3LYP) = -0.961161324571 A.U. after 6 cycles + NFock= 6 Conv=0.76D-08 -V/T= 2.2323 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.799821820054D-01 PE=-2.246927148348D+00 EE= 2.941127583360D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:28:22 2021, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12417651D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.89100327D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12417651D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.89100327D-01 + + Leave Link 801 at Tue Jan 19 19:28:22 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -2.294883645042530 + Root 2 : 4.232265122805868 + Root 3 : 10.537772509127400 + Root 4 : 11.041841565653220 + Root 5 : 12.143326276785530 + Root 6 : 12.382699493253960 + Root 7 : 12.861681100248330 + Root 8 : 14.012921628927660 + Root 9 : 14.012921628940670 + Root 10 : 15.063362403815060 + Root 11 : 15.808241572861740 + Root 12 : 15.808241572876160 + Root 13 : 16.106399078671360 + Root 14 : 16.106399359974450 + Root 15 : 17.461011040641290 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 404776 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001671791521442 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001678309681525 + Root 7 not converged, maximum delta is 0.002396988996117 + Root 8 not converged, maximum delta is 0.009957535647752 + Root 9 not converged, maximum delta is 0.009957535647755 + Root 10 not converged, maximum delta is 0.002773435330837 + Root 11 has converged. + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.102588221350210 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.102602124086410 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.294920140622324 Change is -0.000036495579794 + Root 2 : 4.232226609860708 Change is -0.000038512945159 + Root 3 : 10.537593694738070 Change is -0.000178814389329 + Root 4 : 11.041620958085820 Change is -0.000220607567399 + Root 5 : 12.143149842966950 Change is -0.000176433818583 + Root 6 : 12.382447808755770 Change is -0.000251684498191 + Root 7 : 12.860468720648860 Change is -0.001212379599472 + Root 8 : 14.012829292856310 Change is -0.000092336071345 + Root 9 : 14.012829292869420 Change is -0.000092336071248 + Root 10 : 15.061994881023570 Change is -0.001367522791492 + Root 11 : 15.808184402941140 Change is -0.000057169920600 + Root 12 : 15.808184402955360 Change is -0.000057169920802 + Root 13 : 16.106294744186260 Change is -0.000104615788192 + Root 14 : 16.106294747852200 Change is -0.000104330819160 + Root 15 : 17.460869712300820 Change is -0.000141328340470 + Iteration 3 Dimension 76 NMult 60 NNew 16 + CISAX will form 16 AO SS matrices at one time. + NMat= 16 NSing= 16 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 0.189864364432677 + Root 9 not converged, maximum delta is 0.189864364432559 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.024620189768845 + Root 12 not converged, maximum delta is 0.024620189768839 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.090520762170906 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.090505139774859 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.294919114810973 Change is 0.000001025811350 + Root 2 : 4.232226607465047 Change is -0.000000002395661 + Root 3 : 10.537593670164110 Change is -0.000000024573957 + Root 4 : 11.041620182995410 Change is -0.000000775090410 + Root 5 : 12.143149795800470 Change is -0.000000047166481 + Root 6 : 12.382447675466300 Change is -0.000000133289470 + Root 7 : 12.860468324431100 Change is -0.000000396217760 + Root 8 : 14.012829125260940 Change is -0.000000167595375 + Root 9 : 14.012829125271370 Change is -0.000000167598045 + Root 10 : 15.061994697636940 Change is -0.000000183386628 + Root 11 : 15.808184400975000 Change is -0.000000001966137 + Root 12 : 15.808184400989200 Change is -0.000000001966158 + Root 13 : 16.106294532650410 Change is -0.000000215201790 + Root 14 : 16.106294552718160 Change is -0.000000191468097 + Root 15 : 17.460869690183910 Change is -0.000000022116916 + Iteration 4 Dimension 81 NMult 76 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 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.472034299206581 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.472034299206702 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.022072333472983 + Root 12 not converged, maximum delta is 0.022072333472966 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.372555988740949 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.372557915977420 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.294919114808896 Change is 0.000000000002077 + Root 2 : 4.232226607465281 Change is 0.000000000000233 + Root 3 : 10.537593670164080 Change is -0.000000000000030 + Root 4 : 11.041620182995430 Change is 0.000000000000015 + Root 5 : 12.143149795800450 Change is -0.000000000000021 + Root 6 : 12.382447675466320 Change is 0.000000000000014 + Root 7 : 12.860468324431050 Change is -0.000000000000045 + Root 8 : 14.012829125240920 Change is -0.000000000030452 + Root 9 : 14.012829125246100 Change is -0.000000000014836 + Root 10 : 15.061994697636930 Change is -0.000000000000006 + Root 11 : 15.808184300664660 Change is -0.000000100310341 + Root 12 : 15.808184300678810 Change is -0.000000100310392 + Root 13 : 16.106294532589950 Change is -0.000000020128214 + Root 14 : 16.106294532687270 Change is 0.000000000036857 + Root 15 : 17.460869652109230 Change is -0.000000038074672 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.085 Y2= 0.085 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= 1.386 Y2= 0.386 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= 1.002 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= 4 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= 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= 1.026 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= 7 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= 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= 2.000 S2= 2.000 + 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 X2= 1.000 Y2= 0.000 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= 12 X2= 1.000 Y2= 0.000 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= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.9618 3.8486 0.3991 + 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 -0.4127 0.1703 0.0517 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 1.4040 0.1696 0.0000 2.0001 0.7746 + 12 0.1696 -1.4040 0.0000 2.0001 0.7746 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2993 0.0896 0.3840 + 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 0.1601 0.0256 0.0376 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 -0.6339 -0.0766 0.0000 0.4077 0.4679 + 12 -0.0766 0.6339 0.0000 0.4077 0.4679 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.1809 -1.4974 0.0000 + 12 -1.4974 -0.1809 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.2231 -1.3249 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 -1.4140 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 -0.8761 -0.8761 -0.5355 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.7564 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.0484 -0.0484 -2.8176 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 -1.4974 -0.1809 + 12 0.0000 0.0000 0.0000 0.0000 -0.1809 1.4974 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.6423 -0.2764 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 -179.5977 179.5977 0.0000 0.0000 + 12 179.5977 -179.5977 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.5872 0.5872 0.3914 + 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 -0.0661 0.0661 0.0441 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 -0.8900 -0.0130 0.0000 0.9030 0.6020 + 12 -0.0130 -0.8900 0.0000 0.9030 0.6020 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.2949 eV -540.26 nm f=-0.0000 =2.000 + 1A -> 2A -0.73334 + 1B -> 2B 0.73334 + 1A <- 2A 0.20217 + 1B <- 2B -0.20217 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.04549805388 + 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 4.2322 eV 292.95 nm f=0.3991 =0.000 + 1A -> 2A 0.82823 + 1B -> 2B 0.82823 + 1A <- 2A -0.43662 + 1B <- 2B -0.43662 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.5376 eV 117.66 nm f=0.0000 =2.000 + 1A -> 3A -0.70311 + 1B -> 3B 0.70311 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.0416 eV 112.29 nm f=0.0000 =2.000 + 1A -> 4A -0.70423 + 1B -> 4B 0.70423 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.1431 eV 102.10 nm f=0.0000 =0.000 + 1A -> 3A 0.70699 + 1B -> 3B 0.70699 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.3824 eV 100.13 nm f=0.0517 =0.000 + 1A -> 2A 0.13084 + 1A -> 4A 0.70416 + 1B -> 2B 0.13084 + 1B -> 4B 0.70416 + 1A <- 2A -0.11241 + 1B <- 2B -0.11241 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.8605 eV 96.41 nm f=0.0000 =2.000 + 1A -> 5A 0.70410 + 1B -> 5B -0.70410 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.0128 eV 88.48 nm f=0.0000 =2.000 + 1A -> 7A -0.70150 + 1B -> 6B 0.69689 + 1B -> 7B 0.12162 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.0128 eV 88.48 nm f=0.0000 =2.000 + 1A -> 6A 0.70150 + 1B -> 6B 0.12162 + 1B -> 7B -0.69689 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.0620 eV 82.32 nm f=0.0000 =0.000 + 1A -> 5A -0.70702 + 1B -> 5B -0.70702 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 15.8082 eV 78.43 nm f=0.7746 =0.000 + 1A -> 6A 0.48171 + 1A -> 7A 0.51787 + 1B -> 6B 0.49658 + 1B -> 7B 0.50363 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.8082 eV 78.43 nm f=0.7746 =0.000 + 1A -> 6A -0.51787 + 1A -> 7A 0.48171 + 1B -> 6B 0.50363 + 1B -> 7B -0.49658 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 16.1063 eV 76.98 nm f=0.0000 =2.000 + 1A -> 8A 0.31921 + 1A -> 9A -0.63116 + 1B -> 8B -0.33382 + 1B -> 9B 0.62356 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 16.1063 eV 76.98 nm f=0.0000 =2.000 + 1A -> 8A 0.63116 + 1A -> 9A 0.31921 + 1B -> 8B -0.62356 + 1B -> 9B -0.33382 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 17.4609 eV 71.01 nm f=0.0000 =0.000 + 1A -> 8A -0.62379 + 1A -> 9A 0.33301 + 1B -> 8B -0.63138 + 1B -> 9B 0.31839 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:28:31 2021, MaxMem= 33554432 cpu: 8.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 41 4.818802 + Leave Link 108 at Tue Jan 19 19:28:31 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 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 Tue Jan 19 19:28:31 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 0.2075204740 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:28:31 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= 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 Tue Jan 19 19:28:32 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:28:32 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:28:32 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:28:32 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 R1 and R2 ints in memory in canonical form, NReq=8160592. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.958132892792767 + DIIS: error= 5.05D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.958132892792767 IErMin= 1 ErrMin= 5.05D-04 + ErrMax= 5.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-06 BMatP= 6.84D-06 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.532 Goal= None Shift= 0.000 + Gap= 1.532 Goal= None Shift= 0.000 + RMSDP=3.84D-05 MaxDP=8.86D-04 OVMax= 1.77D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.958136222133767 Delta-E= -0.000003329341 Rises=F Damp=F + DIIS: error= 4.91D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.958136222133767 IErMin= 2 ErrMin= 4.91D-05 + ErrMax= 4.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 6.84D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.607D-01 0.939D+00 + Coeff: 0.607D-01 0.939D+00 + Gap= 0.085 Goal= None Shift= 0.000 + Gap= 0.085 Goal= None Shift= 0.000 + RMSDP=3.53D-06 MaxDP=6.36D-05 DE=-3.33D-06 OVMax= 1.44D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.958144082558930 Delta-E= -0.000007860425 Rises=F Damp=F + DIIS: error= 2.50D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.958144082558930 IErMin= 1 ErrMin= 2.50D-05 + ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 1.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.085 Goal= None Shift= 0.000 + Gap= 0.085 Goal= None Shift= 0.000 + RMSDP=3.53D-06 MaxDP=6.36D-05 DE=-7.86D-06 OVMax= 3.83D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.958144085921783 Delta-E= -0.000000003363 Rises=F Damp=F + DIIS: error= 9.27D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.958144085921783 IErMin= 2 ErrMin= 9.27D-07 + ErrMax= 9.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 1.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-01 0.103D+01 + Coeff: -0.279D-01 0.103D+01 + Gap= 0.085 Goal= None Shift= 0.000 + Gap= 0.085 Goal= None Shift= 0.000 + RMSDP=1.77D-07 MaxDP=4.60D-06 DE=-3.36D-09 OVMax= 2.24D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.958144085931150 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 2.51D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.958144085931150 IErMin= 3 ErrMin= 2.51D-08 + ErrMax= 2.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-14 BMatP= 2.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.879D-03-0.453D-01 0.104D+01 + Coeff: 0.879D-03-0.453D-01 0.104D+01 + Gap= 0.085 Goal= None Shift= 0.000 + Gap= 0.085 Goal= None Shift= 0.000 + RMSDP=6.93D-09 MaxDP=2.30D-07 DE=-9.37D-12 OVMax= 4.99D-07 + + SCF Done: E(UB3LYP) = -0.958144085931 A.U. after 5 cycles + NFock= 5 Conv=0.69D-08 -V/T= 2.2250 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.821855378319D-01 PE=-2.237815356066D+00 EE= 2.899652583462D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:28:33 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12422086D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.85362888D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12422085D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.85362888D-01 + + Leave Link 801 at Tue Jan 19 19:28:33 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.246965973000214 + Root 2 : 4.105834145850024 + Root 3 : 10.480390418575780 + Root 4 : 11.004863109864750 + Root 5 : 12.107562208613860 + Root 6 : 12.339862961292040 + Root 7 : 12.783460232210730 + Root 8 : 14.045996824407560 + Root 9 : 14.045996824419190 + Root 10 : 14.938072305410830 + Root 11 : 15.821466151165230 + Root 12 : 15.821466151174870 + Root 13 : 15.992579305368540 + Root 14 : 15.992579349142810 + Root 15 : 17.353289177360820 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001457954097643 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001505072776827 + Root 7 not converged, maximum delta is 0.002023905582136 + Root 8 not converged, maximum delta is 0.263429458560771 + Root 9 not converged, maximum delta is 0.263429458560771 + Root 10 not converged, maximum delta is 0.002530908334735 + Root 11 not converged, maximum delta is 0.170596240011983 + Root 12 not converged, maximum delta is 0.170596240011911 + Root 13 not converged, maximum delta is 0.170222599164947 + Root 14 not converged, maximum delta is 0.170217926714101 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.247015695745796 Change is -0.000049722745583 + Root 2 : 4.105798916679928 Change is -0.000035229170097 + Root 3 : 10.480242905754240 Change is -0.000147512821546 + Root 4 : 11.004694529239140 Change is -0.000168580625605 + Root 5 : 12.107437908871820 Change is -0.000124299742042 + Root 6 : 12.339645192500980 Change is -0.000217768791055 + Root 7 : 12.782498262556600 Change is -0.000961969654125 + Root 8 : 14.045896263558070 Change is -0.000100560849492 + Root 9 : 14.045896263566810 Change is -0.000100560852380 + Root 10 : 14.937007740671400 Change is -0.001064564739428 + Root 11 : 15.821413230241140 Change is -0.000052920924086 + Root 12 : 15.821413230250620 Change is -0.000052920924252 + Root 13 : 15.992445583219250 Change is -0.000133722149291 + Root 14 : 15.992445626560740 Change is -0.000133722582066 + Root 15 : 17.353157578118880 Change is -0.000131599241944 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 0.486528139669527 + Root 9 not converged, maximum delta is 0.486528139668838 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.267694877925701 + Root 12 not converged, maximum delta is 0.267694877930562 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.109175610979053 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.109175257137187 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.247015463348244 Change is 0.000000232397552 + Root 2 : 4.105798915517333 Change is -0.000000001162594 + Root 3 : 10.480242892806510 Change is -0.000000012947728 + Root 4 : 11.004694311189350 Change is -0.000000218049793 + Root 5 : 12.107437863249190 Change is -0.000000045622628 + Root 6 : 12.339645084853860 Change is -0.000000107647125 + Root 7 : 12.782498007172020 Change is -0.000000255384582 + Root 8 : 14.045896180950950 Change is -0.000000082607124 + Root 9 : 14.045896180960370 Change is -0.000000082606445 + Root 10 : 14.937007323029130 Change is -0.000000417642271 + Root 11 : 15.821413055317840 Change is -0.000000174923305 + Root 12 : 15.821413055415870 Change is -0.000000174834751 + Root 13 : 15.992445476939380 Change is -0.000000149621362 + Root 14 : 15.992445477561030 Change is -0.000000105658215 + Root 15 : 17.353157552171040 Change is -0.000000025947838 + Iteration 4 Dimension 83 NMult 80 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. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.267712641776865 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.267712641579161 + Root 10 has converged. + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.007940461979673 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.007940462426135 + Root 13 not converged, maximum delta is 0.101459746105632 + Root 14 not converged, maximum delta is 0.101460916685307 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.247015463347914 Change is 0.000000000000329 + Root 2 : 4.105798915518075 Change is 0.000000000000741 + Root 3 : 10.480242892806510 Change is 0.000000000000000 + Root 4 : 11.004694311189330 Change is -0.000000000000015 + Root 5 : 12.107437863249170 Change is -0.000000000000027 + Root 6 : 12.339645084853910 Change is 0.000000000000059 + Root 7 : 12.782498007172030 Change is 0.000000000000014 + Root 8 : 14.045896180939970 Change is -0.000000000020392 + Root 9 : 14.045896180947460 Change is -0.000000000003492 + Root 10 : 14.937007323029120 Change is -0.000000000000018 + Root 11 : 15.821413055016030 Change is -0.000000000399845 + Root 12 : 15.821413055318220 Change is 0.000000000000390 + Root 13 : 15.992445476047010 Change is -0.000000000892367 + Root 14 : 15.992445476140710 Change is -0.000000001420317 + Root 15 : 17.353157456904760 Change is -0.000000095266286 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.098 Y2= 0.098 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= 1.413 Y2= 0.413 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= 1.002 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= 4 X2= 1.007 Y2= 0.007 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= 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= 1.027 Y2= 0.027 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= 7 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= 8 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 + 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 X2= 1.000 Y2= 0.000 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= 12 X2= 1.000 Y2= 0.000 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= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 1.9619 3.8491 0.3872 + 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 -0.4288 0.1839 0.0556 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.1729 -1.4042 0.0000 2.0016 0.7758 + 12 1.4042 0.1729 0.0000 2.0016 0.7758 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2900 0.0841 0.3715 + 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 0.1655 0.0274 0.0403 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 -0.0780 0.6331 0.0000 0.4068 0.4665 + 12 -0.6331 -0.0780 0.0000 0.4068 0.4665 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 -1.5253 -0.1878 0.0000 + 12 0.1878 -1.5253 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.2284 -1.3605 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 -1.3973 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 -0.8681 -0.8681 -0.4941 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.7974 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.0691 -0.0691 -2.8687 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 -0.1878 1.5253 + 12 0.0000 0.0000 0.0000 0.0000 -1.5253 -0.1878 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.6611 -0.2789 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 0.0000 0.0000 -0.0001 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 186.5231 -186.5231 0.0000 0.0000 + 12 -186.5231 186.5232 0.0000 0.0001 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 -0.0001 0.0001 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 -0.5689 0.5689 0.3792 + 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 -0.0710 0.0710 0.0473 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 -0.0135 -0.8889 0.0000 0.9024 0.6016 + 12 -0.8889 -0.0135 0.0000 0.9024 0.6016 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.2470 eV -551.77 nm f=-0.0000 =2.000 + 1A -> 2A -0.73815 + 1B -> 2B 0.73815 + 1A <- 2A 0.21862 + 1B <- 2B -0.21862 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.04072038837 + 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 4.1058 eV 301.97 nm f=0.3872 =0.000 + 1A -> 2A 0.83641 + 1B -> 2B 0.83641 + 1A <- 2A -0.45158 + 1B <- 2B -0.45158 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.4802 eV 118.30 nm f=0.0000 =2.000 + 1A -> 3A -0.70233 + 1B -> 3B 0.70233 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.0047 eV 112.66 nm f=0.0000 =2.000 + 1A -> 4A -0.70435 + 1B -> 4B 0.70435 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.1074 eV 102.40 nm f=0.0000 =0.000 + 1A -> 3A 0.70704 + 1B -> 3B 0.70704 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.3396 eV 100.48 nm f=0.0556 =0.000 + 1A -> 2A 0.12994 + 1A -> 4A 0.70439 + 1B -> 2B 0.12994 + 1B -> 4B 0.70439 + 1A <- 2A -0.11289 + 1B <- 2B -0.11289 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.7825 eV 97.00 nm f=0.0000 =2.000 + 1A -> 5A 0.70332 + 1B -> 5B -0.70332 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.0459 eV 88.27 nm f=0.0000 =2.000 + 1A -> 6A 0.47574 + 1A -> 7A -0.52356 + 1B -> 6B 0.33872 + 1B -> 7B -0.62106 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.0459 eV 88.27 nm f=0.0000 =2.000 + 1A -> 6A 0.52356 + 1A -> 7A 0.47574 + 1B -> 6B -0.62106 + 1B -> 7B -0.33872 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.9370 eV 83.00 nm f=0.0000 =0.000 + 1A -> 5A -0.70706 + 1B -> 5B -0.70706 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 15.8214 eV 78.36 nm f=0.7758 =0.000 + 1A -> 6A -0.69761 + 1A -> 7A 0.11647 + 1B -> 6B -0.11859 + 1B -> 7B -0.69725 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.8214 eV 78.36 nm f=0.7758 =0.000 + 1A -> 6A 0.11647 + 1A -> 7A 0.69761 + 1B -> 6B 0.69725 + 1B -> 7B -0.11859 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 15.9924 eV 77.53 nm f=0.0000 =2.000 + 1A -> 8A 0.70567 + 1B -> 8B -0.63197 + 1B -> 9B -0.31762 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 15.9924 eV 77.53 nm f=0.0000 =2.000 + 1A -> 9A 0.70567 + 1B -> 8B 0.31762 + 1B -> 9B -0.63197 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 17.3532 eV 71.45 nm f=0.0000 =0.000 + 1A -> 8A -0.70666 + 1B -> 8B -0.62129 + 1B -> 9B -0.33765 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:28:42 2021, MaxMem= 33554432 cpu: 8.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 42 4.913288 + Leave Link 108 at Tue Jan 19 19:28:42 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 Tue Jan 19 19:28:42 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:28:43 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= 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 Tue Jan 19 19:28:43 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:28:43 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:28:43 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:28:43 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 R1 and R2 ints in memory in canonical form, NReq=8160592. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.955273514129168 + DIIS: error= 4.67D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.955273514129168 IErMin= 1 ErrMin= 4.67D-04 + ErrMax= 4.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-06 BMatP= 5.94D-06 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.505 Goal= None Shift= 0.000 + Gap= 1.505 Goal= None Shift= 0.000 + RMSDP=3.75D-05 MaxDP=8.60D-04 OVMax= 1.67D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.955276460738606 Delta-E= -0.000002946609 Rises=F Damp=F + DIIS: error= 4.71D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.955276460738606 IErMin= 2 ErrMin= 4.71D-05 + ErrMax= 4.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-08 BMatP= 5.94D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.617D-01 0.938D+00 + Coeff: 0.617D-01 0.938D+00 + Gap= 0.082 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=3.26D-06 MaxDP=6.22D-05 DE=-2.95D-06 OVMax= 1.36D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.955283545046607 Delta-E= -0.000007084308 Rises=F Damp=F + DIIS: error= 2.79D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.955283545046607 IErMin= 1 ErrMin= 2.79D-05 + ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 1.99D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.082 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=3.26D-06 MaxDP=6.22D-05 DE=-7.08D-06 OVMax= 1.08D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.955283542141340 Delta-E= 0.000000002905 Rises=F Damp=F + DIIS: error= 2.44D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin=-0.955283545046607 IErMin= 2 ErrMin= 2.44D-05 + ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.99D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.362D+00 0.638D+00 + Coeff: 0.362D+00 0.638D+00 + Gap= 0.082 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=2.94D-06 MaxDP=6.50D-05 DE= 2.91D-09 OVMax= 3.77D-04 + + Cycle 5 Pass 1 IDiag 1: + E=-0.955283449394125 Delta-E= 0.000000092747 Rises=F Damp=F + DIIS: error= 8.60D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin=-0.955283545046607 IErMin= 2 ErrMin= 2.44D-05 + ErrMax= 8.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.325D-01 0.803D+00 0.229D+00 + Coeff: -0.325D-01 0.803D+00 0.229D+00 + Gap= 0.082 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=2.29D-06 MaxDP=5.02D-05 DE= 9.27D-08 OVMax= 2.94D-04 + + Cycle 6 Pass 1 IDiag 1: + E=-0.955283550285295 Delta-E= -0.000000100891 Rises=F Damp=F + DIIS: error= 3.11D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.955283550285295 IErMin= 4 ErrMin= 3.11D-07 + ErrMax= 3.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 1.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.184D-02 0.351D-01 0.104D-01 0.956D+00 + Coeff: -0.184D-02 0.351D-01 0.104D-01 0.956D+00 + Gap= 0.082 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=5.07D-08 MaxDP=1.17D-06 DE=-1.01D-07 OVMax= 6.56D-06 + + Cycle 7 Pass 1 IDiag 1: + E=-0.955283550312204 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 7.55D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.955283550312204 IErMin= 4 ErrMin= 3.11D-07 + ErrMax= 7.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 1.57D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.669D-03-0.351D-01-0.944D-02 0.165D+01-0.607D+00 + Coeff: 0.669D-03-0.351D-01-0.944D-02 0.165D+01-0.607D+00 + Gap= 0.082 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=7.98D-08 MaxDP=1.70D-06 DE=-2.69D-11 OVMax= 1.02D-05 + + Cycle 8 Pass 1 IDiag 1: + E=-0.955283550280955 Delta-E= 0.000000000031 Rises=F Damp=F + DIIS: error= 9.81D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin=-0.955283550312204 IErMin= 6 ErrMin= 9.81D-09 + ErrMax= 9.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-15 BMatP= 1.57D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.104D-03-0.307D-02-0.857D-03 0.615D-01-0.351D-01 0.977D+00 + Coeff: 0.104D-03-0.307D-02-0.857D-03 0.615D-01-0.351D-01 0.977D+00 + Gap= 0.082 Goal= None Shift= 0.000 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=1.08D-09 MaxDP=2.73D-08 DE= 3.12D-11 OVMax= 1.34D-07 + + SCF Done: E(UB3LYP) = -0.955283550281 A.U. after 8 cycles + NFock= 8 Conv=0.11D-08 -V/T= 2.2177 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.844673448424D-01 PE=-2.229245760028D+00 EE= 2.859651692934D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:28:45 2021, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12419731D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.81836276D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12419731D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.81836276D-01 + + Leave Link 801 at Tue Jan 19 19:28:45 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 11 was old state 12 + New state 12 was old state 11 + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -2.198063812679315 + Root 2 : 3.983141707239217 + Root 3 : 10.419979829418960 + Root 4 : 10.970729726767080 + Root 5 : 12.071036924826680 + Root 6 : 12.300890032197580 + Root 7 : 12.723679228135920 + Root 8 : 14.079171576369690 + Root 9 : 14.079171577926890 + Root 10 : 14.828137871519390 + Root 11 : 15.836412336924820 + Root 12 : 15.836412338324350 + Root 13 : 15.884281986681100 + Root 14 : 15.884283402070990 + Root 15 : 17.250671683403990 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001280093736468 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001405626853577 + Root 7 not converged, maximum delta is 0.001718029316498 + Root 8 not converged, maximum delta is 0.459787780490906 + Root 9 not converged, maximum delta is 0.459787782076764 + Root 10 not converged, maximum delta is 0.002184022814521 + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.513504636298371 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.513504637557630 + Root 13 not converged, maximum delta is 0.047324051931391 + Root 14 not converged, maximum delta is 0.047319372094720 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.198105922630726 Change is -0.000042109951411 + Root 2 : 3.983109437277261 Change is -0.000032269961956 + Root 3 : 10.419847219730290 Change is -0.000132609688670 + Root 4 : 10.970584155299180 Change is -0.000145571467904 + Root 5 : 12.070980104834470 Change is -0.000056819992215 + Root 6 : 12.300652713188660 Change is -0.000237319008920 + Root 7 : 12.722821034076200 Change is -0.000858194059719 + Root 8 : 14.079072124437680 Change is -0.000099451932007 + Root 9 : 14.079072124474830 Change is -0.000099453452053 + Root 10 : 14.827338252252900 Change is -0.000799619266484 + Root 11 : 15.836354743282730 Change is -0.000057595041612 + Root 12 : 15.836354743292980 Change is -0.000057593631844 + Root 13 : 15.884144538528120 Change is -0.000137448152982 + Root 14 : 15.884144807017750 Change is -0.000138595053243 + Root 15 : 17.250532707731270 Change is -0.000138975672718 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 0.363006910728344 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.363006910727792 + Root 10 has converged. + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.268891234056260 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.268891234064293 + Root 13 not converged, maximum delta is 0.192507232009341 + Root 14 not converged, maximum delta is 0.192474824109023 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.198105313751491 Change is 0.000000608879235 + Root 2 : 3.983109435720418 Change is -0.000000001556843 + Root 3 : 10.419847147766700 Change is -0.000000071963591 + Root 4 : 10.970583977468310 Change is -0.000000177830867 + Root 5 : 12.070980065656000 Change is -0.000000039178470 + Root 6 : 12.300652035437810 Change is -0.000000677750854 + Root 7 : 12.722820669105110 Change is -0.000000364971089 + Root 8 : 14.079072032854860 Change is -0.000000091619971 + Root 9 : 14.079072032864500 Change is -0.000000091573184 + Root 10 : 14.827338160724910 Change is -0.000000091527998 + Root 11 : 15.836354638220970 Change is -0.000000105072007 + Root 12 : 15.836354638232870 Change is -0.000000105049868 + Root 13 : 15.884144344488080 Change is -0.000000194040037 + Root 14 : 15.884144448440630 Change is -0.000000358577116 + Root 15 : 17.250532516760130 Change is -0.000000190971140 + Iteration 4 Dimension 82 NMult 80 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 0.014952910023522 + Root 9 not converged, maximum delta is 0.014952910023514 + Root 10 has converged. + Root 11 has converged. + Root 12 has converged. + Root 13 not converged, maximum delta is 0.019050234230813 + Root 14 not converged, maximum delta is 0.019027517980453 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.198105313751566 Change is -0.000000000000075 + Root 2 : 3.983109435720129 Change is -0.000000000000289 + Root 3 : 10.419847147766670 Change is -0.000000000000032 + Root 4 : 10.970583977468370 Change is 0.000000000000053 + Root 5 : 12.070980065656030 Change is 0.000000000000027 + Root 6 : 12.300652035437820 Change is 0.000000000000014 + Root 7 : 12.722820669105050 Change is -0.000000000000057 + Root 8 : 14.079072032855040 Change is 0.000000000000175 + Root 9 : 14.079072032864380 Change is -0.000000000000112 + Root 10 : 14.827338160724900 Change is -0.000000000000006 + Root 11 : 15.836354638221000 Change is 0.000000000000030 + Root 12 : 15.836354638232910 Change is 0.000000000000042 + Root 13 : 15.884144344096150 Change is -0.000000000391926 + Root 14 : 15.884144346030240 Change is -0.000000102410392 + Root 15 : 17.250532147792020 Change is -0.000000368968115 + Iteration 5 Dimension 83 NMult 82 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 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.205253361678765 + Root 9 not converged, maximum delta is 0.205253361678681 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.016820847598233 + Root 12 not converged, maximum delta is 0.016820847598210 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.041027800353776 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.041027448387602 + Root 15 not converged, maximum delta is 0.005656338890489 + Excitation Energies [eV] at current iteration: + Root 1 : -2.198105313750220 Change is 0.000000000001347 + Root 2 : 3.983109435720027 Change is -0.000000000000103 + Root 3 : 10.419847147766710 Change is 0.000000000000039 + Root 4 : 10.970583977468480 Change is 0.000000000000112 + Root 5 : 12.070980065656090 Change is 0.000000000000060 + Root 6 : 12.300652035437780 Change is -0.000000000000041 + Root 7 : 12.722820669105110 Change is 0.000000000000057 + Root 8 : 14.079072032854170 Change is -0.000000000000864 + Root 9 : 14.079072032865250 Change is 0.000000000000864 + Root 10 : 14.827338160724990 Change is 0.000000000000091 + Root 11 : 15.836354638221080 Change is 0.000000000000079 + Root 12 : 15.836354638232920 Change is 0.000000000000015 + Root 13 : 15.884144344085840 Change is -0.000000001944400 + Root 14 : 15.884144344095320 Change is -0.000000000000834 + Root 15 : 17.250532104940230 Change is -0.000000042851788 + Iteration 6 Dimension 85 NMult 83 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 0.001636999909430 + Root 9 not converged, maximum delta is 0.001636999909431 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.122779785935274 + Root 12 not converged, maximum delta is 0.122779785935208 + Root 13 not converged, maximum delta is 0.106305843110149 + Root 14 not converged, maximum delta is 0.106305824694309 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.198105313751154 Change is -0.000000000000935 + Root 2 : 3.983109435720418 Change is 0.000000000000392 + Root 3 : 10.419847147766650 Change is -0.000000000000056 + Root 4 : 10.970583977468120 Change is -0.000000000000352 + Root 5 : 12.070980065655910 Change is -0.000000000000177 + Root 6 : 12.300652035437790 Change is 0.000000000000008 + Root 7 : 12.722820669105100 Change is -0.000000000000012 + Root 8 : 14.079072032854120 Change is -0.000000000000057 + Root 9 : 14.079072032865180 Change is -0.000000000000063 + Root 10 : 14.827338160724950 Change is -0.000000000000045 + Root 11 : 15.836354638221480 Change is 0.000000000000399 + Root 12 : 15.836354638232410 Change is -0.000000000000514 + Root 13 : 15.884144344075640 Change is -0.000000000010205 + Root 14 : 15.884144344087980 Change is -0.000000000007344 + Root 15 : 17.250531954163010 Change is -0.000000150777226 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.113 Y2= 0.113 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= 1.441 Y2= 0.441 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= 3 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= 4 X2= 1.007 Y2= 0.007 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=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.027 Y2= 0.027 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= 7 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= 8 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 + 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= 2.000 S2= 2.000 + 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 + ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 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= 12 X2= 1.000 Y2= 0.000 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= 13 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= 14 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= 15 X2= 1.000 Y2= 0.000 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 1.9614 3.8472 0.3754 + 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 -0.4438 0.1970 0.0594 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 1.3229 0.5024 0.0000 2.0025 0.7769 + 12 0.5024 -1.3229 0.0000 2.0025 0.7769 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2808 0.0788 0.3591 + 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 0.1704 0.0290 0.0428 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 -0.5958 -0.2262 0.0000 0.4061 0.4652 + 12 -0.2262 0.5958 0.0000 0.4061 0.4652 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.5558 -1.4636 0.0000 + 12 -1.4636 -0.5558 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 + 15 0.2473 -1.3936 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 -1.3796 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 -0.8592 -0.8592 -0.4466 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.8371 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.0902 -0.0902 -2.9228 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 -1.4636 -0.5558 + 12 0.0000 0.0000 0.0000 0.0000 -0.5558 1.4636 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 0.0000 0.0000 0.0000 0.0000 -1.6775 -0.2976 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 -519.9521 519.9521 0.0000 0.0000 + 12 519.9521 -519.9521 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.5508 0.5508 0.3672 + 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 -0.0756 0.0756 0.0504 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 -0.7882 -0.1137 0.0000 0.9018 0.6012 + 12 -0.1137 -0.7882 0.0000 0.9018 0.6012 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -2.1981 eV -564.05 nm f=-0.0000 =2.000 + 1A -> 2A -0.74322 + 1B -> 2B 0.74322 + 1A <- 2A 0.23483 + 1B <- 2B -0.23483 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.03606243771 + 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 3.9831 eV 311.27 nm f=0.3754 =0.000 + 1A -> 2A 0.84483 + 1B -> 2B 0.84483 + 1A <- 2A -0.46666 + 1B <- 2B -0.46666 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.4198 eV 118.99 nm f=0.0000 =2.000 + 1A -> 3A -0.70165 + 1B -> 3B 0.70165 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.9706 eV 113.02 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 12.0710 eV 102.71 nm f=0.0000 =0.000 + 1A -> 3A 0.70708 + 1B -> 3B 0.70708 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.3007 eV 100.79 nm f=0.0594 =0.000 + 1A -> 2A 0.12914 + 1A -> 4A 0.70461 + 1B -> 2B 0.12914 + 1B -> 4B 0.70461 + 1A <- 2A -0.11338 + 1B <- 2B -0.11338 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.7228 eV 97.45 nm f=0.0000 =2.000 + 1A -> 5A 0.70261 + 1B -> 5B -0.70261 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.0791 eV 88.06 nm f=0.0000 =2.000 + 1A -> 7A 0.70346 + 1B -> 6B -0.70567 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.0791 eV 88.06 nm f=0.0000 =2.000 + 1A -> 6A 0.70346 + 1B -> 7B -0.70567 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.8273 eV 83.62 nm f=0.0000 =0.000 + 1A -> 5A -0.70709 + 1B -> 5B -0.70709 + + Excited state symmetry could not be determined. + Excited State 11: 1.000-?Sym 15.8364 eV 78.29 nm f=0.7769 =0.000 + 1A -> 6A 0.29343 + 1A -> 7A 0.64351 + 1B -> 6B 0.68494 + 1B -> 7B 0.17626 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.8364 eV 78.29 nm f=0.7769 =0.000 + 1A -> 6A -0.64351 + 1A -> 7A 0.29343 + 1B -> 6B 0.17626 + 1B -> 7B -0.68494 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 15.8841 eV 78.06 nm f=0.0000 =2.000 + 1A -> 8A 0.65836 + 1A -> 9A 0.25855 + 1B -> 8B -0.70723 + + Excited state symmetry could not be determined. + Excited State 14: 3.000-?Sym 15.8841 eV 78.06 nm f=0.0000 =2.000 + 1A -> 8A -0.25855 + 1A -> 9A 0.65836 + 1B -> 9B -0.70723 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 17.2505 eV 71.87 nm f=0.0000 =0.000 + 1A -> 8A -0.66203 + 1A -> 9A -0.24847 + 1B -> 8B -0.70679 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:28:56 2021, MaxMem= 33554432 cpu: 9.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 43 5.007774 + Leave Link 108 at Tue Jan 19 19:28:56 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 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 Tue Jan 19 19:28:56 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 0.1996895127 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:28:56 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= 1.73D-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 Tue Jan 19 19:28:56 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:28:56 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:28:56 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:28:57 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 R1 and R2 ints in memory in canonical form, NReq=8160564. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.952565155838500 + DIIS: error= 4.33D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.952565155838500 IErMin= 1 ErrMin= 4.33D-04 + ErrMax= 4.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-06 BMatP= 5.17D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.480 Goal= None Shift= 0.000 + Gap= 1.480 Goal= None Shift= 0.000 + RMSDP=3.66D-05 MaxDP=8.31D-04 OVMax= 1.58D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.952567756293981 Delta-E= -0.000002600455 Rises=F Damp=F + DIIS: error= 4.51D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.952567756293981 IErMin= 2 ErrMin= 4.51D-05 + ErrMax= 4.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 5.17D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.624D-01 0.938D+00 + Coeff: 0.624D-01 0.938D+00 + Gap= 0.079 Goal= None Shift= 0.000 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=3.01D-06 MaxDP=5.61D-05 DE=-2.60D-06 OVMax= 1.28D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.952572344457032 Delta-E= -0.000004588163 Rises=F Damp=F + DIIS: error= 3.16D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.952572344457032 IErMin= 1 ErrMin= 3.16D-05 + ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 3.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.079 Goal= None Shift= 0.000 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=3.01D-06 MaxDP=5.61D-05 DE=-4.59D-06 OVMax= 5.40D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.952572352149861 Delta-E= -0.000000007693 Rises=F Damp=F + DIIS: error= 1.28D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.952572352149861 IErMin= 2 ErrMin= 1.28D-06 + ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-11 BMatP= 3.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.438D-01 0.104D+01 + Coeff: -0.438D-01 0.104D+01 + Gap= 0.079 Goal= None Shift= 0.000 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=2.97D-07 MaxDP=6.34D-06 DE=-7.69D-09 OVMax= 3.27D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.952572352173212 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 5.92D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.952572352173212 IErMin= 3 ErrMin= 5.92D-08 + ErrMax= 5.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-14 BMatP= 8.31D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.151D-04-0.126D-01 0.101D+01 + Coeff: -0.151D-04-0.126D-01 0.101D+01 + Gap= 0.079 Goal= None Shift= 0.000 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=3.96D-09 MaxDP=5.02D-08 DE=-2.34D-11 OVMax= 1.53D-07 + + SCF Done: E(UB3LYP) = -0.952572352173 A.U. after 5 cycles + NFock= 5 Conv=0.40D-08 -V/T= 2.2107 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.868112120496D-01 PE=-2.221180318049D+00 EE= 2.821072411507D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:28:58 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12411805D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.78507778D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12411805D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.78507778D-01 + + Leave Link 801 at Tue Jan 19 19:28:58 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 11 was old state 14 + New state 12 was old state 13 + New state 13 was old state 11 + New state 14 was old state 12 + Excitation Energies [eV] at current iteration: + Root 1 : -2.148470010113881 + Root 2 : 3.864051373085573 + Root 3 : 10.356889779642910 + Root 4 : 10.939148646185580 + Root 5 : 12.033314995220230 + Root 6 : 12.265393410197760 + Root 7 : 12.682263471310330 + Root 8 : 14.112100863067750 + Root 9 : 14.112100863079990 + Root 10 : 14.735249612852900 + Root 11 : 15.781284498397550 + Root 12 : 15.781284509454300 + Root 13 : 15.852653255682500 + Root 14 : 15.852653255696640 + Root 15 : 17.152953132424310 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001127079379545 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001738630786942 + Root 7 not converged, maximum delta is 0.001372922381305 + Root 8 not converged, maximum delta is 0.032608171940819 + Root 9 not converged, maximum delta is 0.032608171940645 + Root 10 not converged, maximum delta is 0.001770104014521 + Root 11 not converged, maximum delta is 0.255197218478652 + Root 12 not converged, maximum delta is 0.255191345707110 + Root 13 not converged, maximum delta is 0.053986229316499 + Root 14 not converged, maximum delta is 0.053986229316849 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.148504901537760 Change is -0.000034891423878 + Root 2 : 3.864020288568407 Change is -0.000031084517166 + Root 3 : 10.356798869343350 Change is -0.000090910299563 + Root 4 : 10.939015127679970 Change is -0.000133518505614 + Root 5 : 12.033249189906770 Change is -0.000065805313468 + Root 6 : 12.265091317402150 Change is -0.000302092795615 + Root 7 : 12.681572477728320 Change is -0.000690993582007 + Root 8 : 14.111999156693190 Change is -0.000101706374559 + Root 9 : 14.111999156705880 Change is -0.000101706374106 + Root 10 : 14.734608682027240 Change is -0.000640930825651 + Root 11 : 15.781173529599960 Change is -0.000110968797587 + Root 12 : 15.781173538975610 Change is -0.000110970478683 + Root 13 : 15.852594554915460 Change is -0.000058700767039 + Root 14 : 15.852594554930790 Change is -0.000058700765855 + Root 15 : 17.152814455127240 Change is -0.000138677297069 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 0.029851265126989 + Root 9 not converged, maximum delta is 0.029851265126997 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.004855570972922 + Root 12 not converged, maximum delta is 0.004846669117392 + Root 13 not converged, maximum delta is 0.408750353380961 + Root 14 not converged, maximum delta is 0.408750353380848 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.148503527439057 Change is 0.000001374098702 + Root 2 : 3.864020286631413 Change is -0.000000001936994 + Root 3 : 10.356798795996310 Change is -0.000000073347040 + Root 4 : 10.939014991815610 Change is -0.000000135864363 + Root 5 : 12.033249185420420 Change is -0.000000004486347 + Root 6 : 12.265090916569500 Change is -0.000000400832643 + Root 7 : 12.681572138619540 Change is -0.000000339108782 + Root 8 : 14.111999048254910 Change is -0.000000108438280 + Root 9 : 14.111999048268320 Change is -0.000000108437564 + Root 10 : 14.734608547006800 Change is -0.000000135020447 + Root 11 : 15.781173381072530 Change is -0.000000148527426 + Root 12 : 15.781173388306790 Change is -0.000000150668824 + Root 13 : 15.852594488102250 Change is -0.000000066813216 + Root 14 : 15.852594488106470 Change is -0.000000066824321 + Root 15 : 17.152814362664460 Change is -0.000000092462781 + Iteration 4 Dimension 82 NMult 80 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 0.284474841432100 + Root 9 not converged, maximum delta is 0.284474841432017 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.057958461573052 + Root 12 not converged, maximum delta is 0.057952872063193 + Root 13 not converged, maximum delta is 0.358116492691656 + Root 14 not converged, maximum delta is 0.358116492691571 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.148503527438675 Change is 0.000000000000383 + Root 2 : 3.864020286631371 Change is -0.000000000000042 + Root 3 : 10.356798795996250 Change is -0.000000000000056 + Root 4 : 10.939014991815600 Change is -0.000000000000008 + Root 5 : 12.033249185420440 Change is 0.000000000000027 + Root 6 : 12.265090916569520 Change is 0.000000000000020 + Root 7 : 12.681572138619540 Change is 0.000000000000000 + Root 8 : 14.111999048258130 Change is 0.000000000003214 + Root 9 : 14.111999048265680 Change is -0.000000000002640 + Root 10 : 14.734608547006810 Change is 0.000000000000012 + Root 11 : 15.781173380971970 Change is -0.000000000100568 + Root 12 : 15.781173381203780 Change is -0.000000007103008 + Root 13 : 15.852594488096680 Change is -0.000000000005562 + Root 14 : 15.852594488111680 Change is 0.000000000005211 + Root 15 : 17.152814291940150 Change is -0.000000070724308 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.129 Y2= 0.129 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= 2 X2= 1.469 Y2= 0.469 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= 1.002 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= 4 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= 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= 1.027 Y2= 0.027 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= 7 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= 8 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= 9 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 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= 12 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.9603 3.8429 0.3638 + 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 -0.4579 0.2096 0.0630 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 1.3740 0.3393 0.0000 2.0029 0.7779 + 14 0.3393 -1.3740 0.0000 2.0029 0.7779 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2718 0.0739 0.3468 + 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 0.1748 0.0306 0.0452 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.6182 -0.1527 0.0000 0.4055 0.4641 + 14 -0.1527 0.6182 0.0000 0.4055 0.4641 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.3823 -1.5480 0.0000 + 14 -1.5480 -0.3823 0.0000 + 15 0.2529 -1.4289 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 -1.3611 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 -0.8495 -0.8495 -0.3928 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.8754 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.1116 -0.1116 -2.9795 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 -1.5480 -0.3823 + 14 0.0000 0.0000 0.0000 0.0000 -0.3823 1.5480 + 15 0.0000 0.0000 0.0000 0.0000 -1.6972 -0.3003 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 -371.4510 371.4510 0.0000 0.0000 + 14 371.4510 -371.4510 0.0000 0.0000 + 15 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 -0.5328 0.5328 0.3552 + 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 -0.0800 0.0800 0.0534 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.8494 -0.0518 0.0000 0.9013 0.6008 + 14 -0.0518 -0.8494 0.0000 0.9013 0.6008 + 15 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: 3.000-?Sym -2.1485 eV -577.07 nm f=-0.0000 =2.000 + 1A -> 2A -0.74853 + 1B -> 2B 0.74853 + 1A <- 2A 0.25085 + 1B <- 2B -0.25085 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.03152840742 + 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 3.8640 eV 320.87 nm f=0.3638 =0.000 + 1A -> 2A 0.85350 + 1B -> 2B 0.85350 + 1A <- 2A -0.48188 + 1B <- 2B -0.48188 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.3568 eV 119.71 nm f=0.0000 =2.000 + 1A -> 3A -0.70115 + 1B -> 3B 0.70115 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.9390 eV 113.34 nm f=0.0000 =2.000 + 1A -> 4A -0.70457 + 1B -> 4B 0.70457 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.0332 eV 103.03 nm f=0.0000 =0.000 + 1A -> 3A 0.70712 + 1B -> 3B 0.70712 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.2651 eV 101.09 nm f=0.0630 =0.000 + 1A -> 2A 0.12842 + 1A -> 4A 0.70481 + 1B -> 2B 0.12842 + 1B -> 4B 0.70481 + 1A <- 2A -0.11385 + 1B <- 2B -0.11385 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.6816 eV 97.77 nm f=0.0000 =2.000 + 1A -> 5A 0.70207 + 1B -> 5B -0.70207 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.1120 eV 87.86 nm f=0.0000 =2.000 + 1A -> 6A 0.60029 + 1A -> 7A -0.37426 + 1B -> 6B 0.37607 + 1B -> 7B -0.59916 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.1120 eV 87.86 nm f=0.0000 =2.000 + 1A -> 6A 0.37426 + 1A -> 7A 0.60029 + 1B -> 6B -0.59916 + 1B -> 7B -0.37607 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.7346 eV 84.14 nm f=0.0000 =0.000 + 1A -> 5A -0.70711 + 1B -> 5B -0.70711 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 15.7812 eV 78.56 nm f=0.0000 =2.000 + 1A -> 8A 0.67004 + 1A -> 9A -0.22658 + 1B -> 8B 0.37757 + 1B -> 9B -0.59811 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.7812 eV 78.56 nm f=0.0000 =2.000 + 1A -> 8A 0.22658 + 1A -> 9A 0.67004 + 1B -> 8B -0.59811 + 1B -> 9B -0.37757 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 15.8526 eV 78.21 nm f=0.7779 =0.000 + 1A -> 6A 0.70717 + 1B -> 7B 0.70714 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 15.8526 eV 78.21 nm f=0.7779 =0.000 + 1A -> 7A -0.70717 + 1B -> 6B -0.70714 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 17.1528 eV 72.28 nm f=0.0000 =0.000 + 1A -> 8A -0.41574 + 1A -> 9A -0.57200 + 1B -> 8B -0.45839 + 1B -> 9B -0.53842 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:29:08 2021, MaxMem= 33554432 cpu: 8.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 44 5.102261 + Leave Link 108 at Tue Jan 19 19:29:08 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 2.700000( 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 Tue Jan 19 19:29:08 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 0.1959915587 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:29:08 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= 1.73D-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 Tue Jan 19 19:29:08 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:29:08 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:29:08 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:29:09 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 R1 and R2 ints in memory in canonical form, NReq=8160537. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.950000249706272 + DIIS: error= 4.02D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.950000249706272 IErMin= 1 ErrMin= 4.02D-04 + ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-06 BMatP= 4.51D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.457 Goal= None Shift= 0.000 + Gap= 1.457 Goal= None Shift= 0.000 + RMSDP=3.57D-05 MaxDP=8.00D-04 OVMax= 1.49D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.950002538530841 Delta-E= -0.000002288825 Rises=F Damp=F + DIIS: error= 4.30D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.950002538530841 IErMin= 2 ErrMin= 4.30D-05 + ErrMax= 4.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 4.51D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.630D-01 0.937D+00 + Coeff: 0.630D-01 0.937D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.075 Goal= None Shift= 0.000 + RMSDP=2.77D-06 MaxDP=5.30D-05 DE=-2.29D-06 OVMax= 1.21D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.950003399752431 Delta-E= -0.000000861222 Rises=F Damp=F + DIIS: error= 3.70D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.950003399752431 IErMin= 1 ErrMin= 3.70D-05 + ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-08 BMatP= 4.57D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.075 Goal= None Shift= 0.000 + RMSDP=2.77D-06 MaxDP=5.30D-05 DE=-8.61D-07 OVMax= 6.13D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.950003410444199 Delta-E= -0.000000010692 Rises=F Damp=F + DIIS: error= 2.13D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.950003410444199 IErMin= 2 ErrMin= 2.13D-06 + ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 4.57D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.432D-01 0.104D+01 + Coeff: -0.432D-01 0.104D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.075 Goal= None Shift= 0.000 + RMSDP=5.79D-07 MaxDP=1.64D-05 DE=-1.07D-08 OVMax= 5.85D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.950003407440369 Delta-E= 0.000000003004 Rises=F Damp=F + DIIS: error= 1.51D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.950003410444199 IErMin= 2 ErrMin= 2.13D-06 + ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 2.09D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.396D-01 0.904D+00 0.135D+00 + Coeff: -0.396D-01 0.904D+00 0.135D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.075 Goal= None Shift= 0.000 + RMSDP=4.19D-07 MaxDP=8.68D-06 DE= 3.00D-09 OVMax= 5.36D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.950003410531563 Delta-E= -0.000000003091 Rises=F Damp=F + DIIS: error= 7.63D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.950003410531563 IErMin= 4 ErrMin= 7.63D-07 + ErrMax= 7.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 2.09D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.331D-03-0.156D-02 0.465D-01 0.955D+00 + Coeff: -0.331D-03-0.156D-02 0.465D-01 0.955D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.075 Goal= None Shift= 0.000 + RMSDP=2.07D-08 MaxDP=5.46D-07 DE=-3.09D-09 OVMax= 3.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E=-0.950003410539301 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 7.98D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.950003410539301 IErMin= 5 ErrMin= 7.98D-08 + ErrMax= 7.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 1.00D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-03-0.208D-02 0.241D-01 0.499D+00 0.480D+00 + Coeff: -0.119D-03-0.208D-02 0.241D-01 0.499D+00 0.480D+00 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.075 Goal= None Shift= 0.000 + RMSDP=7.78D-09 MaxDP=1.66D-07 DE=-7.74D-12 OVMax= 9.95D-07 + + SCF Done: E(UB3LYP) = -0.950003410539 A.U. after 7 cycles + NFock= 7 Conv=0.78D-08 -V/T= 2.2038 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.892023926556D-01 PE=-2.213583659527D+00 EE= 2.783862975953D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:29:10 2021, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12399757D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.75365431D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12399757D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.75365431D-01 + + Leave Link 801 at Tue Jan 19 19:29:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.098447326453384 + Root 2 : 3.748432113573816 + Root 3 : 10.291714628631520 + Root 4 : 10.909845879319780 + Root 5 : 11.993756113703910 + Root 6 : 12.232907532945060 + Root 7 : 12.659063258248710 + Root 8 : 14.144454920426680 + Root 9 : 14.144454920440590 + Root 10 : 14.660696934176040 + Root 11 : 15.683505503287300 + Root 12 : 15.683507474836660 + Root 13 : 15.869822376230440 + Root 14 : 15.869822376251670 + Root 15 : 17.060014471538480 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001061794877116 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001662771472069 + Root 7 not converged, maximum delta is 0.001091215236033 + Root 8 not converged, maximum delta is 0.185199155924868 + Root 9 not converged, maximum delta is 0.185199155924649 + Root 10 not converged, maximum delta is 0.001409443140301 + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.117161996362969 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.117187945137876 + Root 13 has converged. + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.098477060882136 Change is -0.000029734428751 + Root 2 : 3.748402650951042 Change is -0.000029462622774 + Root 3 : 10.291623908422760 Change is -0.000090720208762 + Root 4 : 10.909710841706580 Change is -0.000135037613193 + Root 5 : 11.993692817974010 Change is -0.000063295729899 + Root 6 : 12.232591972288740 Change is -0.000315560656324 + Root 7 : 12.658560908120080 Change is -0.000502350128638 + Root 8 : 14.144359807117510 Change is -0.000095113309175 + Root 9 : 14.144359807130820 Change is -0.000095113309773 + Root 10 : 14.660192098391160 Change is -0.000504835784883 + Root 11 : 15.683357313427970 Change is -0.000150161408683 + Root 12 : 15.683357346016240 Change is -0.000148157271063 + Root 13 : 15.869746797278700 Change is -0.000075578951735 + Root 14 : 15.869746797299790 Change is -0.000075578951880 + Root 15 : 17.059874487530560 Change is -0.000139984007914 + Iteration 3 Dimension 76 NMult 60 NNew 16 + CISAX will form 16 AO SS matrices at one time. + NMat= 16 NSing= 16 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 0.174714496597992 + Root 9 not converged, maximum delta is 0.174714496597985 + Root 10 has converged. + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.078863325790654 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.078830813406818 + Root 13 not converged, maximum delta is 0.115284388740924 + Root 14 not converged, maximum delta is 0.115284388740487 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.098475169285396 Change is 0.000001891596739 + Root 2 : 3.748402649356721 Change is -0.000000001594321 + Root 3 : 10.291623850089380 Change is -0.000000058333376 + Root 4 : 10.909710732197280 Change is -0.000000109509304 + Root 5 : 11.993692813316270 Change is -0.000000004657749 + Root 6 : 12.232591255783470 Change is -0.000000716505261 + Root 7 : 12.658560727522540 Change is -0.000000180597538 + Root 8 : 14.144359717267860 Change is -0.000000089849648 + Root 9 : 14.144359717283530 Change is -0.000000089847286 + Root 10 : 14.660191891293610 Change is -0.000000207097545 + Root 11 : 15.683357117570860 Change is -0.000000228445378 + Root 12 : 15.683357178584010 Change is -0.000000134843959 + Root 13 : 15.869746775525150 Change is -0.000000021753556 + Root 14 : 15.869746775544660 Change is -0.000000021755136 + Root 15 : 17.059874332106690 Change is -0.000000155423875 + Iteration 4 Dimension 82 NMult 76 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 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.378563263459446 + Root 9 not converged, maximum delta is 0.378563263459543 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.079134550701433 + Root 12 not converged, maximum delta is 0.079130932830318 + Root 13 not converged, maximum delta is 0.113936920716434 + Root 14 not converged, maximum delta is 0.113936920716081 + Root 15 not converged, maximum delta is 0.001240618016838 + Excitation Energies [eV] at current iteration: + Root 1 : -2.098475169286395 Change is -0.000000000000999 + Root 2 : 3.748402649356656 Change is -0.000000000000066 + Root 3 : 10.291623850089410 Change is 0.000000000000032 + Root 4 : 10.909710732197230 Change is -0.000000000000051 + Root 5 : 11.993692813316340 Change is 0.000000000000076 + Root 6 : 12.232591255783450 Change is -0.000000000000027 + Root 7 : 12.658560727522580 Change is 0.000000000000039 + Root 8 : 14.144359717246050 Change is -0.000000000021803 + Root 9 : 14.144359717252810 Change is -0.000000000030721 + Root 10 : 14.660191891293720 Change is 0.000000000000106 + Root 11 : 15.683357115633520 Change is -0.000000001937340 + Root 12 : 15.683357115763940 Change is -0.000000062820076 + Root 13 : 15.869746678970530 Change is -0.000000096554612 + Root 14 : 15.869746678991550 Change is -0.000000096553105 + Root 15 : 17.059873760671890 Change is -0.000000571434794 + Iteration 5 Dimension 84 NMult 82 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 0.449694943078909 + Root 9 not converged, maximum delta is 0.449694943079206 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.020008564071659 + Root 12 not converged, maximum delta is 0.020008572022347 + Root 13 not converged, maximum delta is 0.268298292232804 + Root 14 not converged, maximum delta is 0.268298292232527 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.098475169284495 Change is 0.000000000001900 + Root 2 : 3.748402649357182 Change is 0.000000000000526 + Root 3 : 10.291623850089380 Change is -0.000000000000032 + Root 4 : 10.909710732197240 Change is 0.000000000000008 + Root 5 : 11.993692813316300 Change is -0.000000000000042 + Root 6 : 12.232591255783470 Change is 0.000000000000021 + Root 7 : 12.658560727522510 Change is -0.000000000000071 + Root 8 : 14.144359717242580 Change is -0.000000000003474 + Root 9 : 14.144359717255880 Change is 0.000000000003069 + Root 10 : 14.660191891293670 Change is -0.000000000000048 + Root 11 : 15.683357115626130 Change is -0.000000000007387 + Root 12 : 15.683357115755830 Change is -0.000000000008109 + Root 13 : 15.869746678973700 Change is 0.000000000003169 + Root 14 : 15.869746678988320 Change is -0.000000000003233 + Root 15 : 17.059873520862380 Change is -0.000000239809512 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.145 Y2= 0.145 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= 1.499 Y2= 0.499 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= 3 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= 4 X2= 1.007 Y2= 0.007 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= 1.002 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= 1.027 Y2= 0.027 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= 7 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= 8 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= 9 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= 10 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= 11 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= 12 X2= 1.001 Y2= 0.001 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.9587 3.8364 0.3523 + 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 -0.4709 0.2217 0.0665 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 1.3354 -0.4687 0.0000 2.0029 0.7787 + 14 -0.4687 -1.3354 0.0000 2.0029 0.7787 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2630 0.0692 0.3347 + 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 0.1788 0.0320 0.0474 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.6005 0.2108 0.0000 0.4051 0.4630 + 14 0.2108 0.6005 0.0000 0.4051 0.4630 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 -0.5377 -1.5320 0.0000 + 14 -1.5320 0.5377 0.0000 + 15 0.2561 -1.4645 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 -1.3419 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 -0.8390 -0.8390 -0.3334 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.9124 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.1329 -0.1329 -3.0386 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 -1.5320 0.5377 + 14 0.0000 0.0000 0.0000 0.0000 0.5377 1.5320 + 15 0.0000 0.0000 0.0000 0.0000 -1.7178 -0.3004 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 507.7808 -507.7808 0.0000 0.0000 + 14 -507.7808 507.7808 0.0000 0.0000 + 15 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 -0.5151 0.5151 0.3434 + 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 -0.0842 0.0842 0.0561 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.8019 -0.0988 0.0000 0.9007 0.6005 + 14 -0.0988 -0.8019 0.0000 0.9007 0.6005 + 15 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: 3.000-?Sym -2.0985 eV -590.83 nm f=-0.0000 =2.000 + 1A -> 2A -0.75408 + 1B -> 2B -0.75408 + 1A <- 2A 0.26670 + 1B <- 2B 0.26670 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.02712095737 + 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 3.7484 eV 330.77 nm f=0.3523 =0.000 + 1A -> 2A 0.86241 + 1B -> 2B -0.86241 + 1A <- 2A -0.49723 + 1B <- 2B 0.49723 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.2916 eV 120.47 nm f=0.0000 =2.000 + 1A -> 3A -0.70090 + 1B -> 3B 0.70090 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.9097 eV 113.65 nm f=0.0000 =2.000 + 1A -> 4A -0.70467 + 1B -> 4B -0.70467 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.9937 eV 103.37 nm f=0.0000 =0.000 + 1A -> 3A 0.70714 + 1B -> 3B 0.70714 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.2326 eV 101.36 nm f=0.0665 =0.000 + 1A -> 2A 0.12779 + 1A -> 4A 0.70499 + 1B -> 2B -0.12779 + 1B -> 4B -0.70499 + 1A <- 2A -0.11433 + 1B <- 2B 0.11433 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.6586 eV 97.94 nm f=0.0000 =2.000 + 1A -> 5A 0.70176 + 1B -> 5B -0.70176 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.1444 eV 87.66 nm f=0.0000 =2.000 + 1A -> 6A 0.60350 + 1A -> 7A -0.36905 + 1B -> 6B -0.67475 + 1B -> 7B -0.21243 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.1444 eV 87.66 nm f=0.0000 =2.000 + 1A -> 6A 0.36905 + 1A -> 7A 0.60350 + 1B -> 6B 0.21243 + 1B -> 7B -0.67475 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.6602 eV 84.57 nm f=0.0000 =0.000 + 1A -> 5A -0.70711 + 1B -> 5B -0.70711 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 15.6834 eV 79.05 nm f=0.0000 =2.000 + 1A -> 8A 0.31800 + 1A -> 9A -0.63181 + 1B -> 8B 0.10084 + 1B -> 9B 0.70010 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.6834 eV 79.05 nm f=0.0000 =2.000 + 1A -> 8A 0.63181 + 1A -> 9A 0.31800 + 1B -> 8B 0.70010 + 1B -> 9B -0.10084 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 15.8697 eV 78.13 nm f=0.7787 =0.000 + 1A -> 6A 0.44664 + 1A -> 7A -0.54837 + 1B -> 6B 0.70685 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 15.8697 eV 78.13 nm f=0.7787 =0.000 + 1A -> 6A -0.54837 + 1A -> 7A -0.44664 + 1B -> 7B -0.70685 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 17.0599 eV 72.68 nm f=0.0000 =0.000 + 1A -> 8A -0.52001 + 1A -> 9A -0.47917 + 1B -> 8B 0.64529 + 1B -> 9B -0.28917 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:29:20 2021, MaxMem= 33554432 cpu: 8.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 45 5.196747 + Leave Link 108 at Tue Jan 19 19:29:20 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 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 Tue Jan 19 19:29:21 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 0.1924280759 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:29:21 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= 1.74D-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 Tue Jan 19 19:29:21 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:29:21 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:29:21 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:29:21 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 R1 and R2 ints in memory in canonical form, NReq=8160537. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.947571064418985 + DIIS: error= 3.75D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.947571064418985 IErMin= 1 ErrMin= 3.75D-04 + ErrMax= 3.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-06 BMatP= 3.93D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.436 Goal= None Shift= 0.000 + Gap= 1.436 Goal= None Shift= 0.000 + RMSDP=3.46D-05 MaxDP=7.69D-04 OVMax= 1.40D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.947573075753644 Delta-E= -0.000002011335 Rises=F Damp=F + DIIS: error= 4.09D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.947573075753644 IErMin= 2 ErrMin= 4.09D-05 + ErrMax= 4.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 3.93D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.636D-01 0.936D+00 + Coeff: 0.636D-01 0.936D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.072 Goal= None Shift= 0.000 + RMSDP=2.56D-06 MaxDP=5.17D-05 DE=-2.01D-06 OVMax= 1.15D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.947569905774651 Delta-E= 0.000003169979 Rises=F Damp=F + DIIS: error= 4.34D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.947569905774651 IErMin= 1 ErrMin= 4.34D-05 + ErrMax= 4.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-08 BMatP= 6.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.072 Goal= None Shift= 0.000 + RMSDP=2.56D-06 MaxDP=5.17D-05 DE= 3.17D-06 OVMax= 7.58D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.947569920494960 Delta-E= -0.000000014720 Rises=F Damp=F + DIIS: error= 4.50D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.947569920494960 IErMin= 2 ErrMin= 4.50D-06 + ErrMax= 4.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-10 BMatP= 6.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.400D-01 0.104D+01 + Coeff: -0.400D-01 0.104D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.072 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=2.77D-05 DE=-1.47D-08 OVMax= 1.27D-04 + + Cycle 5 Pass 1 IDiag 1: + E=-0.947569930034758 Delta-E= -0.000000009540 Rises=F Damp=F + DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.947569930034758 IErMin= 2 ErrMin= 4.50D-06 + ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-09 BMatP= 5.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.635D-01 0.150D+01-0.440D+00 + Coeff: -0.635D-01 0.150D+01-0.440D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.072 Goal= None Shift= 0.000 + RMSDP=1.33D-06 MaxDP=2.79D-05 DE=-9.54D-09 OVMax= 1.71D-04 + + Cycle 6 Pass 1 IDiag 1: + E=-0.947569919554192 Delta-E= 0.000000010481 Rises=F Damp=F + DIIS: error= 1.94D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.947569930034758 IErMin= 4 ErrMin= 1.94D-06 + ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-11 BMatP= 5.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.815D-02 0.182D+00-0.134D+00 0.960D+00 + Coeff: -0.815D-02 0.182D+00-0.134D+00 0.960D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.072 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=5.46D-06 DE= 1.05D-08 OVMax= 3.36D-05 + + Cycle 7 Pass 1 IDiag 1: + E=-0.947569919146539 Delta-E= 0.000000000408 Rises=F Damp=F + DIIS: error= 5.13D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 3 EnMin=-0.947569930034758 IErMin= 4 ErrMin= 1.94D-06 + ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-10 BMatP= 3.75D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.683D-03 0.557D-02-0.798D-01 0.935D+00 0.140D+00 + Coeff: -0.683D-03 0.557D-02-0.798D-01 0.935D+00 0.140D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.072 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=2.94D-06 DE= 4.08D-10 OVMax= 1.83D-05 + + Cycle 8 Pass 1 IDiag 1: + E=-0.947569919490400 Delta-E= -0.000000000344 Rises=F Damp=F + DIIS: error= 2.22D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 3 EnMin=-0.947569930034758 IErMin= 6 ErrMin= 2.22D-08 + ErrMax= 2.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 3.75D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.214D-03-0.574D-02-0.138D-02 0.368D-01 0.963D-02 0.960D+00 + Coeff: 0.214D-03-0.574D-02-0.138D-02 0.368D-01 0.963D-02 0.960D+00 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.072 Goal= None Shift= 0.000 + RMSDP=1.00D-09 MaxDP=2.74D-08 DE=-3.44D-10 OVMax= 8.86D-08 + + SCF Done: E(UB3LYP) = -0.947569919490 A.U. after 8 cycles + NFock= 8 Conv=0.10D-08 -V/T= 2.1970 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.916274318655D-01 PE=-2.206422732797D+00 EE= 2.747973055903D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:29:23 2021, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12385024D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.72398005D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12385024D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.72398005D-01 + + Leave Link 801 at Tue Jan 19 19:29:23 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.048222582246613 + Root 2 : 3.636163284684500 + Root 3 : 10.225055525455540 + Root 4 : 10.882544960897110 + Root 5 : 11.951893201622040 + Root 6 : 12.203116312449560 + Root 7 : 12.653695957093500 + Root 8 : 14.175975681161230 + Root 9 : 14.175975681175980 + Root 10 : 14.605549234606700 + Root 11 : 15.590661775507560 + Root 12 : 15.590661785633820 + Root 13 : 15.887514156186730 + Root 14 : 15.887514156205800 + Root 15 : 16.971742903839980 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 0.001517505794681 + Root 7 not converged, maximum delta is 0.001006553522766 + Root 8 not converged, maximum delta is 0.242077609914307 + Root 9 not converged, maximum delta is 0.242077609914172 + Root 10 not converged, maximum delta is 0.001151941648146 + Root 11 not converged, maximum delta is 0.219378526477916 + Root 12 not converged, maximum delta is 0.219378230379522 + Root 13 has converged. + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.048245624277930 Change is -0.000023042031317 + Root 2 : 3.636136195104787 Change is -0.000027089579713 + Root 3 : 10.224957622858680 Change is -0.000097902596861 + Root 4 : 10.882406581848340 Change is -0.000138379048776 + Root 5 : 11.951818060135150 Change is -0.000075141486891 + Root 6 : 12.202807128758920 Change is -0.000309183690638 + Root 7 : 12.653276901156370 Change is -0.000419055937127 + Root 8 : 14.175874397733020 Change is -0.000101283428207 + Root 9 : 14.175874397744090 Change is -0.000101283431887 + Root 10 : 14.605112765591760 Change is -0.000436469014936 + Root 11 : 15.590555689514880 Change is -0.000106085992678 + Root 12 : 15.590555692816390 Change is -0.000106092817436 + Root 13 : 15.887454428233340 Change is -0.000059727953391 + Root 14 : 15.887454428252300 Change is -0.000059727953500 + Root 15 : 16.971619696334500 Change is -0.000123207505490 + Iteration 3 Dimension 74 NMult 60 NNew 14 + CISAX will form 14 AO SS matrices at one time. + NMat= 14 NSing= 14 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 0.497675497339483 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.497675497339444 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.134455262371082 + Root 12 not converged, maximum delta is 0.134457527492707 + Root 13 not converged, maximum delta is 0.251455639933166 + Root 14 not converged, maximum delta is 0.251455639933048 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.048245624277810 Change is 0.000000000000120 + Root 2 : 3.636136193021597 Change is -0.000000002083190 + Root 3 : 10.224957597508520 Change is -0.000000025350159 + Root 4 : 10.882406581850270 Change is 0.000000000001933 + Root 5 : 11.951818054029960 Change is -0.000000006105191 + Root 6 : 12.202806905476660 Change is -0.000000223282258 + Root 7 : 12.653276814859060 Change is -0.000000086297317 + Root 8 : 14.175874308402090 Change is -0.000000089342000 + Root 9 : 14.175874308409810 Change is -0.000000089323212 + Root 10 : 14.605112672948470 Change is -0.000000092643296 + Root 11 : 15.590555512173350 Change is -0.000000177341535 + Root 12 : 15.590555513150200 Change is -0.000000179666183 + Root 13 : 15.887454428135640 Change is -0.000000000097695 + Root 14 : 15.887454428148800 Change is -0.000000000103493 + Root 15 : 16.971619692023130 Change is -0.000000004311364 + Iteration 4 Dimension 80 NMult 74 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 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.457380100562222 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.457380100562317 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.132313340818963 + Root 12 not converged, maximum delta is 0.132311036444027 + Root 13 not converged, maximum delta is 0.325278538792436 + Root 14 not converged, maximum delta is 0.325278538792261 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.048245624278171 Change is -0.000000000000361 + Root 2 : 3.636136193021799 Change is 0.000000000000203 + Root 3 : 10.224957597508380 Change is -0.000000000000145 + Root 4 : 10.882406581848380 Change is -0.000000000001888 + Root 5 : 11.951818054030030 Change is 0.000000000000069 + Root 6 : 12.202806905476630 Change is -0.000000000000033 + Root 7 : 12.653276814859030 Change is -0.000000000000032 + Root 8 : 14.175874308395050 Change is -0.000000000014764 + Root 9 : 14.175874308404910 Change is 0.000000000002819 + Root 10 : 14.605112672948500 Change is 0.000000000000033 + Root 11 : 15.590555512074940 Change is -0.000000000098408 + Root 12 : 15.590555512248040 Change is -0.000000000902161 + Root 13 : 15.887454385855230 Change is -0.000000042280410 + Root 14 : 15.887454385873510 Change is -0.000000042275296 + Root 15 : 16.971619631554960 Change is -0.000000060468170 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.162 Y2= 0.162 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= 1.531 Y2= 0.531 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= 3 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= 4 X2= 1.008 Y2= 0.008 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= 1.002 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= 6 X2= 1.027 Y2= 0.027 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= 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= 1.002 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= 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= 2.000 S2= 2.000 + 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 + ExtSpn: IState= 11 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= 12 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.9565 3.8278 0.3410 + 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 -0.4830 0.2333 0.0698 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 1.4140 -0.0567 0.0000 2.0025 0.7795 + 14 -0.0567 -1.4140 0.0000 2.0025 0.7795 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2544 0.0647 0.3228 + 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 0.1825 0.0333 0.0495 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.6357 0.0255 0.0000 0.4047 0.4621 + 14 0.0255 0.6357 0.0000 0.4047 0.4621 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 -0.0663 -1.6517 0.0000 + 14 -1.6517 0.0663 0.0000 + 15 0.2620 -1.4994 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 -1.3219 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 -0.8280 -0.8280 -0.2694 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.9482 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.1536 -0.1536 -3.0996 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 -1.6517 0.0663 + 14 0.0000 0.0000 0.0000 0.0000 0.0663 1.6517 + 15 0.0000 0.0000 0.0000 0.0000 -1.7383 -0.3038 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 66.2754 -66.2754 0.0000 0.0000 + 14 -66.2754 66.2754 0.0000 0.0000 + 15 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 -0.4977 0.4977 0.3318 + 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 -0.0881 0.0881 0.0588 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.8988 -0.0014 0.0000 0.9002 0.6002 + 14 -0.0014 -0.8988 0.0000 0.9002 0.6002 + 15 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: 3.000-?Sym -2.0482 eV -605.32 nm f=-0.0000 =2.000 + 1A -> 2A -0.75986 + 1B -> 2B 0.75986 + 1A <- 2A 0.28243 + 1B <- 2B -0.28243 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.02284156443 + 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 3.6361 eV 340.98 nm f=0.3410 =0.000 + 1A -> 2A 0.87157 + 1B -> 2B 0.87157 + 1A <- 2A -0.51272 + 1B <- 2B -0.51272 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.2250 eV 121.26 nm f=0.0000 =2.000 + 1A -> 3A -0.70091 + 1B -> 3B 0.70091 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.8824 eV 113.93 nm f=0.0000 =2.000 + 1A -> 4A -0.70476 + 1B -> 4B 0.70476 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.9518 eV 103.74 nm f=0.0000 =0.000 + 1A -> 3A 0.70716 + 1B -> 3B 0.70716 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.2028 eV 101.60 nm f=0.0698 =0.000 + 1A -> 2A 0.12723 + 1A -> 4A 0.70516 + 1B -> 2B 0.12723 + 1B -> 4B 0.70516 + 1A <- 2A -0.11481 + 1B <- 2B -0.11481 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.6533 eV 97.99 nm f=0.0000 =2.000 + 1A -> 5A 0.70170 + 1B -> 5B -0.70170 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.1759 eV 87.46 nm f=0.0000 =2.000 + 1A -> 6A 0.69553 + 1A -> 7A 0.12900 + 1B -> 6B 0.61683 + 1B -> 7B -0.34630 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.1759 eV 87.46 nm f=0.0000 =2.000 + 1A -> 6A -0.12900 + 1A -> 7A 0.69553 + 1B -> 6B -0.34630 + 1B -> 7B -0.61683 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.6051 eV 84.89 nm f=0.0000 =0.000 + 1A -> 5A -0.70710 + 1B -> 5B -0.70710 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 15.5906 eV 79.53 nm f=0.0000 =2.000 + 1A -> 8A 0.49027 + 1A -> 9A 0.50985 + 1B -> 8B 0.10321 + 1B -> 9B -0.69976 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.5906 eV 79.53 nm f=0.0000 =2.000 + 1A -> 8A -0.50985 + 1A -> 9A 0.49027 + 1B -> 8B -0.69976 + 1B -> 9B -0.10321 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 15.8875 eV 78.04 nm f=0.7795 =0.000 + 1A -> 6A 0.61871 + 1A -> 7A 0.34262 + 1B -> 6B -0.47525 + 1B -> 7B 0.52376 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 15.8875 eV 78.04 nm f=0.7795 =0.000 + 1A -> 6A 0.34262 + 1A -> 7A -0.61871 + 1B -> 6B -0.52376 + 1B -> 7B -0.47525 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.9716 eV 73.05 nm f=0.0000 =0.000 + 1A -> 8A -0.65732 + 1A -> 9A -0.26067 + 1B -> 8B 0.38390 + 1B -> 9B -0.59384 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:29:32 2021, MaxMem= 33554432 cpu: 7.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 46 5.291233 + Leave Link 108 at Tue Jan 19 19:29:32 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 2.800000( 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 Tue Jan 19 19:29:32 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 0.1889918602 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:29:32 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= 1.74D-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 Tue Jan 19 19:29:32 2021, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:29:33 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:29:33 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:29:33 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 R1 and R2 ints in memory in canonical form, NReq=8160537. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.945269903817546 + DIIS: error= 3.53D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.945269903817546 IErMin= 1 ErrMin= 3.53D-04 + ErrMax= 3.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-06 BMatP= 3.43D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.417 Goal= None Shift= 0.000 + Gap= 1.417 Goal= None Shift= 0.000 + RMSDP=3.34D-05 MaxDP=7.36D-04 OVMax= 1.31D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.945271671976095 Delta-E= -0.000001768159 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.945271671976095 IErMin= 2 ErrMin= 3.89D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 3.43D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.647D-01 0.935D+00 + Coeff: 0.647D-01 0.935D+00 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.070 Goal= None Shift= 0.000 + RMSDP=2.37D-06 MaxDP=4.73D-05 DE=-1.77D-06 OVMax= 1.09D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.945265308243548 Delta-E= 0.000006363733 Rises=F Damp=F + DIIS: error= 4.88D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.945265308243548 IErMin= 1 ErrMin= 4.88D-05 + ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-08 BMatP= 9.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.070 Goal= None Shift= 0.000 + RMSDP=2.37D-06 MaxDP=4.73D-05 DE= 6.36D-06 OVMax= 6.66D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.945265325355511 Delta-E= -0.000000017112 Rises=F Damp=F + DIIS: error= 1.77D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.945265325355511 IErMin= 2 ErrMin= 1.77D-06 + ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 9.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.414D-01 0.104D+01 + Coeff: -0.414D-01 0.104D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.070 Goal= None Shift= 0.000 + RMSDP=4.39D-07 MaxDP=6.57D-06 DE=-1.71D-08 OVMax= 3.90D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.945265325401519 Delta-E= -0.000000000046 Rises=F Damp=F + DIIS: error= 8.14D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.945265325401519 IErMin= 3 ErrMin= 8.14D-08 + ErrMax= 8.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-13 BMatP= 2.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.998D-05-0.570D-02 0.101D+01 + Coeff: -0.998D-05-0.570D-02 0.101D+01 + Gap= 0.070 Goal= None Shift= 0.000 + Gap= 0.070 Goal= None Shift= 0.000 + RMSDP=7.00D-09 MaxDP=1.47D-07 DE=-4.60D-11 OVMax= 3.64D-07 + + SCF Done: E(UB3LYP) = -0.945265325402 A.U. after 5 cycles + NFock= 5 Conv=0.70D-08 -V/T= 2.1904 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.940740813820D-01 PE=-2.199666592053D+00 EE= 2.713353250591D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:29:34 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12369010D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.69594965D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12369010D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.69594965D-01 + + Leave Link 801 at Tue Jan 19 19:29:34 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.997983313583341 + Root 2 : 3.527133345934582 + Root 3 : 10.157593225404240 + Root 4 : 10.857012745087280 + Root 5 : 11.907367601907250 + Root 6 : 12.175733774814680 + Root 7 : 12.665283831814630 + Root 8 : 14.206432451125280 + Root 9 : 14.206432451137010 + Root 10 : 14.570383262774710 + Root 11 : 15.502764307140220 + Root 12 : 15.502764419775730 + Root 13 : 15.905464214842620 + Root 14 : 15.905464214854600 + Root 15 : 16.888120831590580 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 0.001473495270217 + Root 7 not converged, maximum delta is 0.001135428454527 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.001047721175604 + Root 11 not converged, maximum delta is 0.118660481747566 + Root 12 not converged, maximum delta is 0.118645419407715 + Root 13 not converged, maximum delta is 0.403606277402958 + Root 14 not converged, maximum delta is 0.403606277402707 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.998001157683041 Change is -0.000017844099700 + Root 2 : 3.527107819027969 Change is -0.000025526906612 + Root 3 : 10.157505581047820 Change is -0.000087644356419 + Root 4 : 10.856860635773880 Change is -0.000152109313402 + Root 5 : 11.907278345586600 Change is -0.000089256320649 + Root 6 : 12.175428431113330 Change is -0.000305343701344 + Root 7 : 12.664933920624660 Change is -0.000349911189971 + Root 8 : 14.206302085878550 Change is -0.000130365246727 + Root 9 : 14.206302085890240 Change is -0.000130365246773 + Root 10 : 14.569965699842200 Change is -0.000417562932508 + Root 11 : 15.502657788781850 Change is -0.000106518358371 + Root 12 : 15.502658020084720 Change is -0.000106399691009 + Root 13 : 15.905393483510050 Change is -0.000070731332575 + Root 14 : 15.905393483514790 Change is -0.000070731339810 + Root 15 : 16.887993357070190 Change is -0.000127474520397 + Iteration 3 Dimension 74 NMult 60 NNew 14 + CISAX will form 14 AO SS matrices at one time. + NMat= 14 NSing= 14 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 0.208637165670003 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.208637165674540 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.509625623306906 + Root 12 not converged, maximum delta is 0.509643755972143 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.340607244276558 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.340607244278321 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.998001157683412 Change is -0.000000000000370 + Root 2 : 3.527107817060294 Change is -0.000000001967675 + Root 3 : 10.157505555930960 Change is -0.000000025116855 + Root 4 : 10.856860635773890 Change is 0.000000000000015 + Root 5 : 11.907278340451720 Change is -0.000000005134883 + Root 6 : 12.175428219413510 Change is -0.000000211699824 + Root 7 : 12.664933868225870 Change is -0.000000052398788 + Root 8 : 14.206301980965460 Change is -0.000000104924781 + Root 9 : 14.206301980968700 Change is -0.000000104909851 + Root 10 : 14.569965630841170 Change is -0.000000069001032 + Root 11 : 15.502657654142930 Change is -0.000000134638919 + Root 12 : 15.502657687726340 Change is -0.000000332358375 + Root 13 : 15.905393341047740 Change is -0.000000142467050 + Root 14 : 15.905393341064450 Change is -0.000000142445594 + Root 15 : 16.887993294894010 Change is -0.000000062176180 + Iteration 4 Dimension 80 NMult 74 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 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.097850198432455 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.097850198427668 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.104210763583397 + Root 12 not converged, maximum delta is 0.104205507869369 + Root 13 not converged, maximum delta is 0.189243890183559 + Root 14 not converged, maximum delta is 0.189243890183077 + Root 15 not converged, maximum delta is 0.001313984377161 + Excitation Energies [eV] at current iteration: + Root 1 : -1.998001157683185 Change is 0.000000000000226 + Root 2 : 3.527107817059991 Change is -0.000000000000303 + Root 3 : 10.157505555930860 Change is -0.000000000000097 + Root 4 : 10.856860635773860 Change is -0.000000000000030 + Root 5 : 11.907278340451720 Change is 0.000000000000000 + Root 6 : 12.175428219413510 Change is 0.000000000000000 + Root 7 : 12.664933868225860 Change is -0.000000000000006 + Root 8 : 14.206301927714870 Change is -0.000000053253835 + Root 9 : 14.206301927725640 Change is -0.000000053239821 + Root 10 : 14.569965630841130 Change is -0.000000000000039 + Root 11 : 15.502657653456560 Change is -0.000000000686372 + Root 12 : 15.502657654127190 Change is -0.000000033599156 + Root 13 : 15.905393340652800 Change is -0.000000000394939 + Root 14 : 15.905393340662960 Change is -0.000000000401491 + Root 15 : 16.887993166883660 Change is -0.000000128010346 + Iteration 5 Dimension 83 NMult 80 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 not converged, maximum delta is 0.004817316606562 + Root 9 not converged, maximum delta is 0.004817316606401 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.196069544904765 + Root 12 not converged, maximum delta is 0.196069606332755 + Root 13 not converged, maximum delta is 0.460216559695003 + Root 14 not converged, maximum delta is 0.460216559694944 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.998001157683082 Change is 0.000000000000103 + Root 2 : 3.527107817060224 Change is 0.000000000000233 + Root 3 : 10.157505555930950 Change is 0.000000000000080 + Root 4 : 10.856860635773880 Change is 0.000000000000023 + Root 5 : 11.907278340451750 Change is 0.000000000000033 + Root 6 : 12.175428219413560 Change is 0.000000000000054 + Root 7 : 12.664933868225890 Change is 0.000000000000032 + Root 8 : 14.206301927714360 Change is -0.000000000000505 + Root 9 : 14.206301927725960 Change is 0.000000000000323 + Root 10 : 14.569965630841200 Change is 0.000000000000079 + Root 11 : 15.502657653447650 Change is -0.000000000008903 + Root 12 : 15.502657653447780 Change is -0.000000000679406 + Root 13 : 15.905393340655360 Change is 0.000000000002559 + Root 14 : 15.905393340658500 Change is -0.000000000004462 + Root 15 : 16.887993027070470 Change is -0.000000139813194 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.180 Y2= 0.180 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= 2 X2= 1.563 Y2= 0.563 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= 3 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= 4 X2= 1.008 Y2= 0.008 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= 1.002 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= 6 X2= 1.028 Y2= 0.028 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= 7 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= 8 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= 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 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= 2.000 S2= 2.000 + ExtSpn: IState= 12 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 1.9538 3.8172 0.3299 + 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 -0.4943 0.2443 0.0729 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.9407 -1.0568 0.0000 2.0018 0.7800 + 14 1.0568 -0.9407 0.0000 2.0018 0.7800 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2459 0.0605 0.3111 + 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 0.1857 0.0345 0.0514 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.4228 0.4750 0.0000 0.4044 0.4613 + 14 -0.4750 0.4228 0.0000 0.4044 0.4613 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 -1.2568 1.1186 0.0000 + 14 -1.1186 -1.2568 0.0000 + 15 0.2711 -1.5336 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 -1.3013 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 -0.8165 -0.8165 -0.2024 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.9828 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.1733 -0.1733 -3.1620 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 1.1186 1.2568 + 14 0.0000 0.0000 0.0000 0.0000 -1.2568 1.1186 + 15 0.0000 0.0000 0.0000 0.0000 -1.7587 -0.3109 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 -836.0171 836.0172 0.0000 0.0000 + 14 836.0172 -836.0171 0.0000 0.0000 + 15 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 -0.4805 0.4805 0.3203 + 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 -0.0918 0.0918 0.0612 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.3977 -0.5020 0.0000 0.8998 0.5999 + 14 -0.5020 -0.3977 0.0000 0.8998 0.5999 + 15 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: 3.000-?Sym -1.9980 eV -620.54 nm f=-0.0000 =2.000 + 1A -> 2A -0.76588 + 1B -> 2B 0.76588 + 1A <- 2A 0.29804 + 1B <- 2B -0.29804 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.01869052009 + 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 3.5271 eV 351.52 nm f=0.3299 =0.000 + 1A -> 2A 0.88099 + 1B -> 2B 0.88099 + 1A <- 2A -0.52835 + 1B <- 2B -0.52835 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.1575 eV 122.06 nm f=0.0000 =2.000 + 1A -> 3A -0.70116 + 1B -> 3B 0.70116 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.8569 eV 114.20 nm f=0.0000 =2.000 + 1A -> 4A -0.70485 + 1B -> 4B 0.70485 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.9073 eV 104.12 nm f=0.0000 =0.000 + 1A -> 3A 0.70717 + 1B -> 3B 0.70717 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.1754 eV 101.83 nm f=0.0729 =0.000 + 1A -> 2A 0.12675 + 1A -> 4A 0.70531 + 1B -> 2B 0.12675 + 1B -> 4B 0.70531 + 1A <- 2A -0.11530 + 1B <- 2B -0.11530 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.6649 eV 97.90 nm f=0.0000 =2.000 + 1A -> 5A 0.70189 + 1B -> 5B -0.70189 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.2063 eV 87.27 nm f=0.0000 =2.000 + 1A -> 6A 0.70610 + 1B -> 6B 0.10706 + 1B -> 7B -0.69924 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.2063 eV 87.27 nm f=0.0000 =2.000 + 1A -> 7A 0.70610 + 1B -> 6B -0.69924 + 1B -> 7B -0.10706 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.5700 eV 85.10 nm f=0.0000 =0.000 + 1A -> 5A -0.70709 + 1B -> 5B -0.70709 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 15.5027 eV 79.98 nm f=0.0000 =2.000 + 1A -> 8A -0.48794 + 1A -> 9A 0.51209 + 1B -> 8B -0.19544 + 1B -> 9B 0.67980 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.5027 eV 79.98 nm f=0.0000 =2.000 + 1A -> 8A 0.51209 + 1A -> 9A 0.48794 + 1B -> 8B -0.67980 + 1B -> 9B -0.19544 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 15.9054 eV 77.95 nm f=0.7800 =0.000 + 1A -> 6A -0.60149 + 1A -> 7A -0.37200 + 1B -> 6B -0.31546 + 1B -> 7B -0.63298 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 15.9054 eV 77.95 nm f=0.7800 =0.000 + 1A -> 6A 0.37200 + 1A -> 7A -0.60149 + 1B -> 6B -0.63298 + 1B -> 7B 0.31546 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.8880 eV 73.42 nm f=0.0000 =0.000 + 1A -> 8A -0.69110 + 1A -> 9A -0.14968 + 1B -> 8B -0.47831 + 1B -> 9B -0.52081 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:29:43 2021, MaxMem= 33554432 cpu: 8.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 47 5.385719 + Leave Link 108 at Tue Jan 19 19:29:43 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 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 Tue Jan 19 19:29:43 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 0.1856762135 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:29:43 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= 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 Tue Jan 19 19:29:43 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:29:43 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:29:44 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:29:44 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 R1 and R2 ints in memory in canonical form, NReq=8160509. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.943089431969933 + DIIS: error= 3.34D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.943089431969933 IErMin= 1 ErrMin= 3.34D-04 + ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 2.99D-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= 1.399 Goal= None Shift= 0.000 + Gap= 1.399 Goal= None Shift= 0.000 + RMSDP=3.21D-05 MaxDP=7.02D-04 OVMax= 1.24D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.943090991067187 Delta-E= -0.000001559097 Rises=F Damp=F + DIIS: error= 3.70D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.943090991067187 IErMin= 2 ErrMin= 3.70D-05 + ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 2.99D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.665D-01 0.934D+00 + Coeff: 0.665D-01 0.934D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.067 Goal= None Shift= 0.000 + RMSDP=2.19D-06 MaxDP=4.74D-05 DE=-1.56D-06 OVMax= 1.05D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.943083272677150 Delta-E= 0.000007718390 Rises=F Damp=F + DIIS: error= 5.71D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.943083272677150 IErMin= 1 ErrMin= 5.71D-05 + ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 1.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.067 Goal= None Shift= 0.000 + RMSDP=2.19D-06 MaxDP=4.74D-05 DE= 7.72D-06 OVMax= 1.24D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.943083284236638 Delta-E= -0.000000011559 Rises=F Damp=F + DIIS: error= 2.77D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.943083284236638 IErMin= 2 ErrMin= 2.77D-05 + ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 1.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.670D-01 0.933D+00 + Coeff: 0.670D-01 0.933D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.067 Goal= None Shift= 0.000 + RMSDP=6.02D-06 MaxDP=1.27D-04 DE=-1.16D-08 OVMax= 7.67D-04 + + Cycle 5 Pass 1 IDiag 1: + E=-0.943082747940857 Delta-E= 0.000000536296 Rises=F Damp=F + DIIS: error= 2.01D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.943083284236638 IErMin= 2 ErrMin= 2.77D-05 + ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-07 BMatP= 1.42D-08 + IDIUse=3 WtCom= 4.14D-01 WtEn= 5.86D-01 + Coeff-Com: -0.328D-01 0.907D+00 0.125D+00 + Coeff-En: 0.000D+00 0.927D+00 0.727D-01 + Coeff: -0.136D-01 0.919D+00 0.945D-01 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.067 Goal= None Shift= 0.000 + RMSDP=3.95D-06 MaxDP=8.04D-05 DE= 5.36D-07 OVMax= 5.04D-04 + + Cycle 6 Pass 1 IDiag 1: + E=-0.943083259748294 Delta-E= -0.000000511807 Rises=F Damp=F + DIIS: error= 5.08D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin=-0.943083284236638 IErMin= 2 ErrMin= 2.77D-05 + ErrMax= 5.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-08 BMatP= 1.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.947D-03-0.221D-01-0.349D+00 0.137D+01 + Coeff: 0.947D-03-0.221D-01-0.349D+00 0.137D+01 + Gap= 0.067 Goal= None Shift= 0.000 + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV. + Gap= 0.067 Goal= None Shift= 0.000 + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV. + RMSDP=1.33D-06 MaxDP=2.72D-05 DE=-5.12D-07 OVMax= 1.71D-04 + + Cycle 7 Pass 1 IDiag 1: + E=-0.943083294616724 Delta-E= -0.000000034868 Rises=F Damp=F + DIIS: error= 7.52D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.943083294616724 IErMin= 5 ErrMin= 7.52D-08 + ErrMax= 7.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 1.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.752D-03-0.177D-01-0.276D+00 0.108D+01 0.210D+00 + Coeff: 0.752D-03-0.177D-01-0.276D+00 0.108D+01 0.210D+00 + Gap= 0.067 Goal= None Shift= 0.000 + Gap= 0.067 Goal= None Shift= 0.000 + RMSDP=3.62D-09 MaxDP=7.46D-08 DE=-3.49D-08 OVMax= 4.63D-07 + + SCF Done: E(UB3LYP) = -0.943083294617 A.U. after 7 cycles + NFock= 7 Conv=0.36D-08 -V/T= 2.1840 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.965314190594D-01 PE=-2.193286301392D+00 EE= 2.679953741758D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:29:45 2021, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12352875D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.66946427D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12352875D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.66946427D-01 + + Leave Link 801 at Tue Jan 19 19:29:45 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 11 was old state 12 + New state 12 was old state 11 + Excitation Energies [eV] at current iteration: + Root 1 : -1.947894431222391 + Root 2 : 3.421255845108318 + Root 3 : 10.090077844614360 + Root 4 : 10.833027839479760 + Root 5 : 11.860072254752300 + Root 6 : 12.150482239693540 + Root 7 : 12.693029958120650 + Root 8 : 14.235537397426040 + Root 9 : 14.235537397437660 + Root 10 : 14.555274077908220 + Root 11 : 15.419681690928990 + Root 12 : 15.419681693396160 + Root 13 : 15.923338252400180 + Root 14 : 15.923338252416310 + Root 15 : 16.809096624427510 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 0.001024218695229 + Root 6 not converged, maximum delta is 0.001422349688100 + Root 7 not converged, maximum delta is 0.001316548608512 + Root 8 not converged, maximum delta is 0.253420710101370 + Root 9 not converged, maximum delta is 0.253420710101174 + Root 10 not converged, maximum delta is 0.001167840823037 + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.203007833076632 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.203007264478195 + Root 13 not converged, maximum delta is 0.405292582729488 + Root 14 not converged, maximum delta is 0.405292582729285 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.947908902606680 Change is -0.000014471384289 + Root 2 : 3.421210318153889 Change is -0.000045526954430 + Root 3 : 10.089999569275090 Change is -0.000078275339273 + Root 4 : 10.832858781948430 Change is -0.000169057531329 + Root 5 : 11.859941040955860 Change is -0.000131213796439 + Root 6 : 12.150185005164200 Change is -0.000297234529340 + Root 7 : 12.692517644653410 Change is -0.000512313467241 + Root 8 : 14.235442909034580 Change is -0.000094488391463 + Root 9 : 14.235442909044460 Change is -0.000094488393197 + Root 10 : 14.554856608999980 Change is -0.000417468908242 + Root 11 : 15.419577324132950 Change is -0.000104369263209 + Root 12 : 15.419577324797800 Change is -0.000104366131190 + Root 13 : 15.923275927962520 Change is -0.000062324437662 + Root 14 : 15.923275927967910 Change is -0.000062324448398 + Root 15 : 16.808959660913840 Change is -0.000136963513664 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 0.130326918022759 + Root 9 not converged, maximum delta is 0.130326918021008 + Root 10 has converged. + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.010323255671067 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.010323920530908 + Root 13 not converged, maximum delta is 0.147094403227063 + Root 14 not converged, maximum delta is 0.147094403227803 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.947908902602734 Change is 0.000000000003946 + Root 2 : 3.421210315271276 Change is -0.000000002882613 + Root 3 : 10.089999518493400 Change is -0.000000050781683 + Root 4 : 10.832858781948500 Change is 0.000000000000076 + Root 5 : 11.859941012829930 Change is -0.000000028125935 + Root 6 : 12.150184826738370 Change is -0.000000178425828 + Root 7 : 12.692517448567270 Change is -0.000000196086143 + Root 8 : 14.235442822387540 Change is -0.000000086647036 + Root 9 : 14.235442822436430 Change is -0.000000086608031 + Root 10 : 14.554856540723940 Change is -0.000000068276045 + Root 11 : 15.419576551364800 Change is -0.000000773433008 + Root 12 : 15.419576552064270 Change is -0.000000772068671 + Root 13 : 15.923275885666770 Change is -0.000000042295754 + Root 14 : 15.923275885677930 Change is -0.000000042289984 + Root 15 : 16.808959645924780 Change is -0.000000014989059 + Iteration 4 Dimension 82 NMult 80 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 0.029122982869478 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.029122982840654 + Root 10 has converged. + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.045004388438589 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.045003719721490 + Root 13 not converged, maximum delta is 0.084127189724140 + Root 14 not converged, maximum delta is 0.084127189744075 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.947908902603303 Change is -0.000000000000570 + Root 2 : 3.421210315271132 Change is -0.000000000000144 + Root 3 : 10.089999518493360 Change is -0.000000000000041 + Root 4 : 10.832858781948470 Change is -0.000000000000030 + Root 5 : 11.859941012829980 Change is 0.000000000000056 + Root 6 : 12.150184826738390 Change is 0.000000000000021 + Root 7 : 12.692517448567200 Change is -0.000000000000065 + Root 8 : 14.235442822374900 Change is -0.000000000061530 + Root 9 : 14.235442822385840 Change is -0.000000000001701 + Root 10 : 14.554856540723920 Change is -0.000000000000015 + Root 11 : 15.419576551340410 Change is -0.000000000723864 + Root 12 : 15.419576551364860 Change is 0.000000000000063 + Root 13 : 15.923275885658230 Change is -0.000000000008535 + Root 14 : 15.923275885679380 Change is 0.000000000001447 + Root 15 : 16.808959311701580 Change is -0.000000334223206 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.199 Y2= 0.199 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= 2 X2= 1.597 Y2= 0.597 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= 1.002 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= 4 X2= 1.008 Y2= 0.008 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= 1.002 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= 6 X2= 1.028 Y2= 0.028 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= 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= 1.002 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= 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= 2.000 S2= 2.000 + 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 + ExtSpn: IState= 11 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= 12 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.9506 3.8047 0.3189 + 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 -0.5047 0.2547 0.0758 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -1.2636 -0.6357 0.0000 2.0007 0.7805 + 14 0.6357 -1.2636 0.0000 2.0007 0.7805 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2377 0.0565 0.2995 + 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 0.1887 0.0356 0.0532 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.5680 0.2858 0.0000 0.4042 0.4605 + 14 -0.2858 0.5680 0.0000 0.4042 0.4605 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 -0.7695 1.5295 0.0000 + 14 -1.5295 -0.7695 0.0000 + 15 0.2768 -1.5683 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 -1.2800 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 -0.8049 -0.8049 -0.1345 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.0163 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.1915 -0.1915 -3.2256 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 1.5295 0.7695 + 14 0.0000 0.0000 0.0000 0.0000 -0.7695 1.5295 + 15 0.0000 0.0000 0.0000 0.0000 -1.7803 -0.3142 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 -687.5875 687.5875 0.0000 0.0000 + 14 687.5875 -687.5875 0.0000 0.0000 + 15 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 -0.4636 0.4636 0.3091 + 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 -0.0952 0.0952 0.0635 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.7177 -0.1817 0.0000 0.8993 0.5996 + 14 -0.1817 -0.7177 0.0000 0.8993 0.5996 + 15 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: 3.000-?Sym -1.9479 eV -636.50 nm f=-0.0000 =2.000 + 1A -> 2A -0.77213 + 1B -> 2B 0.77213 + 1A <- 2A 0.31357 + 1B <- 2B -0.31357 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.01466763272 + 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 3.4212 eV 362.40 nm f=0.3189 =0.000 + 1A -> 2A 0.89066 + 1B -> 2B 0.89066 + 1A <- 2A -0.54413 + 1B <- 2B -0.54413 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.0900 eV 122.88 nm f=0.0000 =2.000 + 1A -> 3A -0.70162 + 1B -> 3B 0.70162 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.8329 eV 114.45 nm f=0.0000 =2.000 + 1A -> 4A 0.70494 + 1B -> 4B 0.70494 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.8599 eV 104.54 nm f=0.0000 =0.000 + 1A -> 3A 0.70718 + 1B -> 3B 0.70718 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.1502 eV 102.04 nm f=0.0758 =0.000 + 1A -> 2A 0.12634 + 1A -> 4A -0.70546 + 1B -> 2B 0.12634 + 1B -> 4B 0.70546 + 1A <- 2A -0.11579 + 1B <- 2B -0.11579 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.6925 eV 97.68 nm f=0.0000 =2.000 + 1A -> 5A 0.70226 + 1B -> 5B -0.70226 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.2354 eV 87.10 nm f=0.0000 =2.000 + 1A -> 6A 0.70736 + 1B -> 6B -0.20608 + 1B -> 7B -0.67670 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.2354 eV 87.10 nm f=0.0000 =2.000 + 1A -> 7A 0.70736 + 1B -> 6B -0.67670 + 1B -> 7B 0.20608 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.5549 eV 85.18 nm f=0.0000 =0.000 + 1A -> 5A -0.70707 + 1B -> 5B -0.70707 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 15.4196 eV 80.41 nm f=0.0000 =2.000 + 1A -> 8A -0.44184 + 1A -> 9A -0.55236 + 1B -> 8B -0.51877 + 1B -> 9B -0.48083 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.4196 eV 80.41 nm f=0.0000 =2.000 + 1A -> 8A 0.55236 + 1A -> 9A -0.44184 + 1B -> 8B 0.48083 + 1B -> 9B -0.51877 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 15.9233 eV 77.86 nm f=0.7805 =0.000 + 1A -> 6A -0.32953 + 1A -> 7A -0.62577 + 1B -> 6B -0.69335 + 1B -> 7B -0.13940 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 15.9233 eV 77.86 nm f=0.7805 =0.000 + 1A -> 6A -0.62577 + 1A -> 7A 0.32953 + 1B -> 6B 0.13940 + 1B -> 7B -0.69335 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.8090 eV 73.76 nm f=0.0000 =0.000 + 1A -> 8A 0.69640 + 1A -> 9A -0.12266 + 1B -> 8B -0.67056 + 1B -> 9B 0.22445 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:29:53 2021, MaxMem= 33554432 cpu: 7.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 48 5.480206 + Leave Link 108 at Tue Jan 19 19:29:54 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 Tue Jan 19 19:29:54 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:29:54 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 Tue Jan 19 19:29:54 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:29:54 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:29:54 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:29:54 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 R1 and R2 ints in memory in canonical form, NReq=8160455. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.941023115176508 + DIIS: error= 3.16D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.941023115176508 IErMin= 1 ErrMin= 3.16D-04 + ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 2.62D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.384 Goal= None Shift= 0.000 + Gap= 1.384 Goal= None Shift= 0.000 + RMSDP=3.09D-05 MaxDP=6.68D-04 OVMax= 1.16D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.941024498103720 Delta-E= -0.000001382927 Rises=F Damp=F + DIIS: error= 3.53D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.941024498103720 IErMin= 2 ErrMin= 3.53D-05 + ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 2.62D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.683D-01 0.932D+00 + Coeff: 0.683D-01 0.932D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.064 Goal= None Shift= 0.000 + RMSDP=2.03D-06 MaxDP=4.55D-05 DE=-1.38D-06 OVMax= 1.00D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.941017656575135 Delta-E= 0.000006841529 Rises=F Damp=F + DIIS: error= 8.76D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.941017656575135 IErMin= 1 ErrMin= 8.76D-05 + ErrMax= 8.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 2.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.064 Goal= None Shift= 0.000 + RMSDP=2.03D-06 MaxDP=4.55D-05 DE= 6.84D-06 OVMax= 8.05D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.941017686441976 Delta-E= -0.000000029867 Rises=F Damp=F + DIIS: error= 4.70D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.941017686441976 IErMin= 2 ErrMin= 4.70D-06 + ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-10 BMatP= 2.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.302D-01 0.103D+01 + Coeff: -0.302D-01 0.103D+01 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.064 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=2.74D-05 DE=-2.99D-08 OVMax= 1.48D-04 + + Cycle 5 Pass 1 IDiag 1: + E=-0.941017697823162 Delta-E= -0.000000011381 Rises=F Damp=F + DIIS: error= 1.78D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.941017697823162 IErMin= 2 ErrMin= 4.70D-06 + ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-09 BMatP= 6.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.422D-01 0.140D+01-0.354D+00 + Coeff: -0.422D-01 0.140D+01-0.354D+00 + Gap= 0.064 Goal= None Shift= 0.000 + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV. + Gap= 0.064 Goal= None Shift= 0.000 + RMSDP=1.35D-06 MaxDP=3.09D-05 DE=-1.14D-08 OVMax= 1.93D-04 + + Cycle 6 Pass 1 IDiag 1: + E=-0.941017684632867 Delta-E= 0.000000013190 Rises=F Damp=F + DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.941017697823162 IErMin= 2 ErrMin= 4.70D-06 + ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 6.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.368D-01 0.122D+01-0.349D+00 0.169D+00 + Coeff: -0.368D-01 0.122D+01-0.349D+00 0.169D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.064 Goal= None Shift= 0.000 + RMSDP=3.59D-07 MaxDP=9.32D-06 DE= 1.32D-08 OVMax= 5.86D-05 + + Cycle 7 Pass 1 IDiag 1: + E=-0.941017685319374 Delta-E= -0.000000000687 Rises=F Damp=F + DIIS: error= 4.80D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 3 EnMin=-0.941017697823162 IErMin= 2 ErrMin= 4.70D-06 + ErrMax= 4.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 6.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D-02-0.587D-01-0.696D-01 0.358D+00 0.769D+00 + Coeff: 0.161D-02-0.587D-01-0.696D-01 0.358D+00 0.769D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.064 Goal= None Shift= 0.000 + RMSDP=1.31D-07 MaxDP=3.77D-06 DE=-6.87D-10 OVMax= 2.34D-05 + + Cycle 8 Pass 1 IDiag 1: + E=-0.941017685501081 Delta-E= -0.000000000182 Rises=F Damp=F + DIIS: error= 5.07D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 3 EnMin=-0.941017697823162 IErMin= 6 ErrMin= 5.07D-09 + ErrMax= 5.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-16 BMatP= 3.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-03-0.406D-02-0.242D-02 0.147D-01 0.320D-01 0.960D+00 + Coeff: 0.110D-03-0.406D-02-0.242D-02 0.147D-01 0.320D-01 0.960D+00 + Gap= 0.064 Goal= None Shift= 0.000 + Gap= 0.064 Goal= None Shift= 0.000 + RMSDP=3.39D-10 MaxDP=5.28D-09 DE=-1.82D-10 OVMax= 1.31D-08 + + SCF Done: E(UB3LYP) = -0.941017685501 A.U. after 8 cycles + NFock= 8 Conv=0.34D-09 -V/T= 2.1778 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.989892490265D-01 PE=-2.187254569768D+00 EE= 2.647727357269D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:29:56 2021, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12356514D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.64443100D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12356514D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.64443100D-01 + + Leave Link 801 at Tue Jan 19 19:29:56 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -1.898100256965634 + Root 2 : 3.318381433245326 + Root 3 : 10.023227578781640 + Root 4 : 10.810395543908310 + Root 5 : 11.810031966768660 + Root 6 : 12.127078513206790 + Root 7 : 12.735319521616240 + Root 8 : 14.263256955357490 + Root 9 : 14.263256974189610 + Root 10 : 14.559782629452640 + Root 11 : 15.341313322181530 + Root 12 : 15.341314341538810 + Root 13 : 15.940907261715730 + Root 14 : 15.940907262044830 + Root 15 : 16.734607683988600 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 0.001142368655140 + Root 7 not converged, maximum delta is 0.001352838005629 + Root 8 not converged, maximum delta is 0.428287501521767 + Root 9 not converged, maximum delta is 0.428287501657390 + Root 10 not converged, maximum delta is 0.001225684761640 + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.080557335694684 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.080536159140554 + Root 13 not converged, maximum delta is 0.304675258359107 + Root 14 not converged, maximum delta is 0.304675258333037 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.898112633590914 Change is -0.000012376625280 + Root 2 : 3.318340309433721 Change is -0.000041123811605 + Root 3 : 10.023145401912650 Change is -0.000082176868987 + Root 4 : 10.810213381347620 Change is -0.000182162560694 + Root 5 : 11.809908321529500 Change is -0.000123645239165 + Root 6 : 12.126844976511090 Change is -0.000233536695707 + Root 7 : 12.734814393749150 Change is -0.000505127867083 + Root 8 : 14.263131895508000 Change is -0.000125059849487 + Root 9 : 14.263131895546150 Change is -0.000125078643464 + Root 10 : 14.559357079547080 Change is -0.000425549905566 + Root 11 : 15.341236148759300 Change is -0.000078192779511 + Root 12 : 15.341236169911890 Change is -0.000077152269640 + Root 13 : 15.940845468032220 Change is -0.000061793683518 + Root 14 : 15.940845468063780 Change is -0.000061793981045 + Root 15 : 16.734490595288280 Change is -0.000117088700313 + Iteration 3 Dimension 78 NMult 60 NNew 18 + CISAX will form 18 AO SS matrices at one time. + NMat= 18 NSing= 18 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 0.081901227505364 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.081901227505511 + Root 10 has converged. + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.092018557235226 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.092047548623869 + Root 13 not converged, maximum delta is 0.221936284716789 + Root 14 not converged, maximum delta is 0.221936284718958 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.898112633590417 Change is 0.000000000000498 + Root 2 : 3.318340304885447 Change is -0.000000004548275 + Root 3 : 10.023145375670440 Change is -0.000000026242212 + Root 4 : 10.810213381347510 Change is -0.000000000000107 + Root 5 : 11.809908313191660 Change is -0.000000008337840 + Root 6 : 12.126844459474940 Change is -0.000000517036150 + Root 7 : 12.734814378120330 Change is -0.000000015628827 + Root 8 : 14.263131752972060 Change is -0.000000142574090 + Root 9 : 14.263131752985070 Change is -0.000000142522937 + Root 10 : 14.559357008797970 Change is -0.000000070749111 + Root 11 : 15.341235770467690 Change is -0.000000399444197 + Root 12 : 15.341235819261230 Change is -0.000000329498068 + Root 13 : 15.940845370905340 Change is -0.000000097126875 + Root 14 : 15.940845370924350 Change is -0.000000097139431 + Root 15 : 16.734490548649400 Change is -0.000000046638887 + Iteration 4 Dimension 80 NMult 78 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 0.501265772741485 + Root 9 not converged, maximum delta is 0.501265772741253 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.016339617345218 + Root 12 not converged, maximum delta is 0.016344416115608 + Root 13 not converged, maximum delta is 0.254102689820570 + Root 14 not converged, maximum delta is 0.254102689820336 + Root 15 not converged, maximum delta is 0.001287322129658 + Excitation Energies [eV] at current iteration: + Root 1 : -1.898112633599230 Change is -0.000000000008814 + Root 2 : 3.318340304884753 Change is -0.000000000000693 + Root 3 : 10.023145375670490 Change is 0.000000000000050 + Root 4 : 10.810213381347490 Change is -0.000000000000015 + Root 5 : 11.809908313191640 Change is -0.000000000000014 + Root 6 : 12.126844459474890 Change is -0.000000000000047 + Root 7 : 12.734814378120290 Change is -0.000000000000039 + Root 8 : 14.263131752975440 Change is 0.000000000003384 + Root 9 : 14.263131752981390 Change is -0.000000000003677 + Root 10 : 14.559357008798020 Change is 0.000000000000057 + Root 11 : 15.341235768955900 Change is -0.000000001511795 + Root 12 : 15.341235769751830 Change is -0.000000049509403 + Root 13 : 15.940845370901890 Change is -0.000000000003450 + Root 14 : 15.940845370927240 Change is 0.000000000002885 + Root 15 : 16.734490167529460 Change is -0.000000381119933 + Iteration 5 Dimension 83 NMult 80 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 not converged, maximum delta is 0.393504765966778 + Root 9 not converged, maximum delta is 0.393504765966662 + Root 10 has converged. + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.056274558544510 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.056274383889878 + Root 13 has converged. + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.898112633591542 Change is 0.000000000007688 + Root 2 : 3.318340304884480 Change is -0.000000000000273 + Root 3 : 10.023145375670420 Change is -0.000000000000074 + Root 4 : 10.810213381347430 Change is -0.000000000000060 + Root 5 : 11.809908313191610 Change is -0.000000000000035 + Root 6 : 12.126844459474860 Change is -0.000000000000027 + Root 7 : 12.734814378120220 Change is -0.000000000000071 + Root 8 : 14.263131752971630 Change is -0.000000000003810 + Root 9 : 14.263131752985320 Change is 0.000000000003930 + Root 10 : 14.559357008797990 Change is -0.000000000000036 + Root 11 : 15.341235768913240 Change is -0.000000000838592 + Root 12 : 15.341235768936790 Change is -0.000000000019102 + Root 13 : 15.940845370901940 Change is 0.000000000000051 + Root 14 : 15.940845370927250 Change is 0.000000000000018 + Root 15 : 16.734489808057840 Change is -0.000000359471625 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.219 Y2= 0.219 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= 1.632 Y2= 0.632 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= 1.002 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= 4 X2= 1.008 Y2= 0.008 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= 5 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= 6 X2= 1.028 Y2= 0.028 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= 7 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= 2.000 S2= 2.000 + ExtSpn: IState= 8 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 + ExtSpn: IState= 9 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 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= 12 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= 2.000 S2= 2.000 + ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.9469 3.7904 0.3082 + 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 -0.5144 0.2646 0.0786 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -1.3870 -0.2751 0.0000 1.9994 0.7809 + 14 0.2751 -1.3870 0.0000 1.9994 0.7809 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2296 0.0527 0.2882 + 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 0.1914 0.0366 0.0548 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.6236 0.1237 0.0000 0.4041 0.4599 + 14 -0.1237 0.6236 0.0000 0.4041 0.4599 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 -0.3390 1.7086 0.0000 + 14 -1.7086 -0.3390 0.0000 + 15 0.2806 -1.6031 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 -1.2583 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 -0.7933 -0.7933 -0.0679 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.0488 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.2076 -0.2076 -3.2901 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 1.7086 0.3390 + 14 0.0000 0.0000 0.0000 0.0000 -0.3390 1.7086 + 15 0.0000 0.0000 0.0000 0.0000 -1.8027 -0.3155 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 -332.4506 332.4506 0.0000 0.0000 + 14 332.4506 -332.4506 0.0000 0.0000 + 15 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 -0.4470 0.4470 0.2980 + 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 -0.0984 0.0984 0.0656 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.8649 -0.0340 0.0000 0.8989 0.5993 + 14 -0.0340 -0.8649 0.0000 0.8989 0.5993 + 15 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: 3.000-?Sym -1.8981 eV -653.20 nm f=-0.0000 =2.000 + 1A -> 2A -0.77861 + 1B -> 2B 0.77861 + 1A <- 2A 0.32904 + 1B <- 2B -0.32904 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.01077204431 + 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 3.3183 eV 373.63 nm f=0.3082 =0.000 + 1A -> 2A 0.90058 + 1B -> 2B 0.90058 + 1A <- 2A -0.56005 + 1B <- 2B -0.56005 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.0231 eV 123.70 nm f=0.0000 =2.000 + 1A -> 3A -0.70220 + 1B -> 3B 0.70220 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.8102 eV 114.69 nm f=0.0000 =2.000 + 1A -> 4A -0.70502 + 1B -> 4B 0.70502 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.8099 eV 104.98 nm f=0.0000 =0.000 + 1A -> 3A 0.70718 + 1B -> 3B 0.70718 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.1268 eV 102.24 nm f=0.0786 =0.000 + 1A -> 2A 0.12601 + 1A -> 4A 0.70559 + 1B -> 2B 0.12601 + 1B -> 4B 0.70559 + 1A <- 2A -0.11628 + 1B <- 2B -0.11628 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.7348 eV 97.36 nm f=0.0000 =2.000 + 1A -> 5A 0.70277 + 1B -> 5B -0.70277 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.2631 eV 86.93 nm f=0.0000 =2.000 + 1A -> 6A 0.68191 + 1A -> 7A -0.18811 + 1B -> 7B -0.70504 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.2631 eV 86.93 nm f=0.0000 =2.000 + 1A -> 6A 0.18811 + 1A -> 7A 0.68191 + 1B -> 6B -0.70504 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.5594 eV 85.16 nm f=0.0000 =0.000 + 1A -> 5A -0.70705 + 1B -> 5B -0.70705 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 15.3412 eV 80.82 nm f=0.0000 =2.000 + 1A -> 8A -0.61478 + 1A -> 9A 0.34982 + 1B -> 8B 0.69843 + 1B -> 9B -0.11189 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.3412 eV 80.82 nm f=0.0000 =2.000 + 1A -> 8A 0.34982 + 1A -> 9A 0.61478 + 1B -> 8B -0.11189 + 1B -> 9B -0.69843 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 15.9408 eV 77.78 nm f=0.7809 =0.000 + 1A -> 6A -0.68392 + 1A -> 7A 0.18006 + 1B -> 7B -0.70550 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 15.9408 eV 77.78 nm f=0.7809 =0.000 + 1A -> 6A -0.18006 + 1A -> 7A -0.68392 + 1B -> 6B -0.70550 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.7345 eV 74.09 nm f=0.0000 =0.000 + 1A -> 8A -0.68273 + 1A -> 9A 0.18413 + 1B -> 8B -0.70393 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:30:05 2021, MaxMem= 33554432 cpu: 8.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 49 5.574692 + Leave Link 108 at Tue Jan 19 19:30:05 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 Tue Jan 19 19:30:05 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:30:05 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= 1.77D-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 Tue Jan 19 19:30:05 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:30:05 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:30:05 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:30:05 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 R1 and R2 ints in memory in canonical form, NReq=8160455. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.939065432576006 + DIIS: error= 2.97D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.939065432576006 IErMin= 1 ErrMin= 2.97D-04 + ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 2.36D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.370 Goal= None Shift= 0.000 + Gap= 1.370 Goal= None Shift= 0.000 + RMSDP=2.98D-05 MaxDP=6.31D-04 OVMax= 1.10D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.939066668439234 Delta-E= -0.000001235863 Rises=F Damp=F + DIIS: error= 3.37D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.939066668439234 IErMin= 2 ErrMin= 3.37D-05 + ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 2.36D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.680D-01 0.932D+00 + Coeff: 0.680D-01 0.932D+00 + Gap= 0.062 Goal= None Shift= 0.000 + Gap= 0.062 Goal= None Shift= 0.000 + RMSDP=1.91D-06 MaxDP=4.27D-05 DE=-1.24D-06 OVMax= 9.59D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.939062501122170 Delta-E= 0.000004167317 Rises=F Damp=F + DIIS: error= 1.21D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.939062501122170 IErMin= 1 ErrMin= 1.21D-04 + ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 4.68D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.062 Goal= None Shift= 0.000 + Gap= 0.062 Goal= None Shift= 0.000 + RMSDP=1.91D-06 MaxDP=4.27D-05 DE= 4.17D-06 OVMax= 7.24D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.939062540014489 Delta-E= -0.000000038892 Rises=F Damp=F + DIIS: error= 3.08D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.939062540014489 IErMin= 2 ErrMin= 3.08D-06 + ErrMax= 3.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-10 BMatP= 4.68D-07 + 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= 0.062 Goal= None Shift= 0.000 + Gap= 0.062 Goal= None Shift= 0.000 + RMSDP=4.89D-07 MaxDP=6.78D-06 DE=-3.89D-08 OVMax= 3.63D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.939062540068045 Delta-E= -0.000000000054 Rises=F Damp=F + DIIS: error= 6.22D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.939062540068045 IErMin= 3 ErrMin= 6.22D-08 + ErrMax= 6.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-13 BMatP= 3.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.139D-02-0.583D-01 0.106D+01 + Coeff: 0.139D-02-0.583D-01 0.106D+01 + Gap= 0.062 Goal= None Shift= 0.000 + Gap= 0.062 Goal= None Shift= 0.000 + RMSDP=1.01D-08 MaxDP=1.41D-07 DE=-5.36D-11 OVMax= 1.62D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.939062540068092 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.31D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.939062540068092 IErMin= 4 ErrMin= 2.31D-08 + ErrMax= 2.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-15 BMatP= 2.22D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.383D-03-0.160D-01 0.291D+00 0.725D+00 + Coeff: 0.383D-03-0.160D-01 0.291D+00 0.725D+00 + Gap= 0.062 Goal= None Shift= 0.000 + Gap= 0.062 Goal= None Shift= 0.000 + RMSDP=4.12D-09 MaxDP=8.89D-08 DE=-4.73D-14 OVMax= 5.37D-07 + + SCF Done: E(UB3LYP) = -0.939062540068 A.U. after 6 cycles + NFock= 6 Conv=0.41D-08 -V/T= 2.1717 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.014385104872D-01 PE=-2.181545832322D+00 EE= 2.616626771598D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:30:07 2021, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12367106D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.62076287D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12367106D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.62076287D-01 + + Leave Link 801 at Tue Jan 19 19:30:07 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.848722866354801 + Root 2 : 3.218508829529412 + Root 3 : 9.957659185641607 + Root 4 : 10.788986751693640 + Root 5 : 11.757626206538360 + Root 6 : 12.105486970398870 + Root 7 : 12.790940169502940 + Root 8 : 14.289310301507040 + Root 9 : 14.289310301516790 + Root 10 : 14.582913475083750 + Root 11 : 15.267634722349950 + Root 12 : 15.267634844627030 + Root 13 : 15.957943856200460 + Root 14 : 15.957943856223410 + Root 15 : 16.664676420648220 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001075551359275 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001271718774146 + Root 7 not converged, maximum delta is 0.001337792225786 + Root 8 not converged, maximum delta is 0.026543709681032 + Root 9 not converged, maximum delta is 0.026543709680756 + Root 10 not converged, maximum delta is 0.001191786902905 + Root 11 not converged, maximum delta is 0.008639570403736 + Root 12 not converged, maximum delta is 0.008645215090806 + Root 13 not converged, maximum delta is 0.002269278279800 + Root 14 not converged, maximum delta is 0.002269278279655 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.848733642867404 Change is -0.000010776512603 + Root 2 : 3.218402615679626 Change is -0.000106213849786 + Root 3 : 9.957590850986140 Change is -0.000068334655467 + Root 4 : 10.788789039007660 Change is -0.000197712685979 + Root 5 : 11.757509037918340 Change is -0.000117168620028 + Root 6 : 12.105238937668470 Change is -0.000248032730401 + Root 7 : 12.790438123182580 Change is -0.000502046320361 + Root 8 : 14.289240255096980 Change is -0.000070046410068 + Root 9 : 14.289240255106150 Change is -0.000070046410642 + Root 10 : 14.582500574787580 Change is -0.000412900296174 + Root 11 : 15.267564752597950 Change is -0.000069969752006 + Root 12 : 15.267564973695090 Change is -0.000069870931941 + Root 13 : 15.957879225558750 Change is -0.000064630641712 + Root 14 : 15.957879225584580 Change is -0.000064630638836 + Root 15 : 16.664559263758280 Change is -0.000117156889937 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 0.091838879226688 + Root 9 not converged, maximum delta is 0.091838879230896 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.370973807013707 + Root 12 not converged, maximum delta is 0.370969694568055 + Root 13 not converged, maximum delta is 0.004566521083360 + Root 14 not converged, maximum delta is 0.004566521085060 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.848726855011311 Change is 0.000006787856093 + Root 2 : 3.218402614340357 Change is -0.000000001339268 + Root 3 : 9.957590822212444 Change is -0.000000028773695 + Root 4 : 10.788788958743530 Change is -0.000000080264132 + Root 5 : 11.757509028816040 Change is -0.000000009102294 + Root 6 : 12.105238287146060 Change is -0.000000650522414 + Root 7 : 12.790437923253230 Change is -0.000000199929341 + Root 8 : 14.289240197730000 Change is -0.000000057366972 + Root 9 : 14.289240197737990 Change is -0.000000057368153 + Root 10 : 14.582500517707730 Change is -0.000000057079846 + Root 11 : 15.267564561815040 Change is -0.000000190782910 + Root 12 : 15.267564591525530 Change is -0.000000382169562 + Root 13 : 15.957879089295680 Change is -0.000000136263070 + Root 14 : 15.957879089585320 Change is -0.000000135999258 + Root 15 : 16.664558993670100 Change is -0.000000270088182 + Iteration 4 Dimension 82 NMult 80 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 0.025700009968721 + Root 9 not converged, maximum delta is 0.025700009973025 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.067539293708724 + Root 12 not converged, maximum delta is 0.067551292851871 + Root 13 not converged, maximum delta is 0.002385402085746 + Root 14 not converged, maximum delta is 0.002385402087565 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.848726855011511 Change is -0.000000000000200 + Root 2 : 3.218402614340230 Change is -0.000000000000128 + Root 3 : 9.957590822212435 Change is -0.000000000000009 + Root 4 : 10.788788958743470 Change is -0.000000000000068 + Root 5 : 11.757509028815950 Change is -0.000000000000097 + Root 6 : 12.105238287146080 Change is 0.000000000000027 + Root 7 : 12.790437923253200 Change is -0.000000000000039 + Root 8 : 14.289240197729570 Change is -0.000000000000438 + Root 9 : 14.289240197739260 Change is 0.000000000001260 + Root 10 : 14.582500517707710 Change is -0.000000000000015 + Root 11 : 15.267564560856870 Change is -0.000000000958169 + Root 12 : 15.267564561778240 Change is -0.000000029747285 + Root 13 : 15.957879089295850 Change is 0.000000000000175 + Root 14 : 15.957879089318470 Change is -0.000000000266854 + Root 15 : 16.664558867356070 Change is -0.000000126314024 + Iteration 5 Dimension 83 NMult 82 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 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.378527974673918 + Root 9 not converged, maximum delta is 0.378527974674055 + Root 10 has converged. + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.206403109359237 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.206403183039896 + Root 13 not converged, maximum delta is 0.007013847462644 + Root 14 not converged, maximum delta is 0.007013847462632 + Root 15 not converged, maximum delta is 0.001611562759110 + Excitation Energies [eV] at current iteration: + Root 1 : -1.848726855017803 Change is -0.000000000006292 + Root 2 : 3.218402614340000 Change is -0.000000000000230 + Root 3 : 9.957590822212477 Change is 0.000000000000042 + Root 4 : 10.788788958743470 Change is 0.000000000000008 + Root 5 : 11.757509028816060 Change is 0.000000000000118 + Root 6 : 12.105238287146120 Change is 0.000000000000041 + Root 7 : 12.790437923253310 Change is 0.000000000000110 + Root 8 : 14.289240197732800 Change is 0.000000000003236 + Root 9 : 14.289240197736790 Change is -0.000000000002462 + Root 10 : 14.582500517707750 Change is 0.000000000000033 + Root 11 : 15.267564560854840 Change is -0.000000000923402 + Root 12 : 15.267564560862490 Change is 0.000000000005625 + Root 13 : 15.957879089295590 Change is -0.000000000000266 + Root 14 : 15.957879089317980 Change is -0.000000000000489 + Root 15 : 16.664558826989880 Change is -0.000000040366193 + Iteration 6 Dimension 85 NMult 83 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 0.474190256600455 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.474190256599872 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.152228839312363 + Root 12 not converged, maximum delta is 0.152228825243273 + Root 13 not converged, maximum delta is 0.001831427272658 + Root 14 not converged, maximum delta is 0.001831427272845 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.848726855010799 Change is 0.000000000007004 + Root 2 : 3.218402614340485 Change is 0.000000000000486 + Root 3 : 9.957590822212525 Change is 0.000000000000048 + Root 4 : 10.788788958743640 Change is 0.000000000000168 + Root 5 : 11.757509028816020 Change is -0.000000000000041 + Root 6 : 12.105238287146080 Change is -0.000000000000041 + Root 7 : 12.790437923253200 Change is -0.000000000000110 + Root 8 : 14.289240197730630 Change is -0.000000000006160 + Root 9 : 14.289240197738770 Change is 0.000000000005964 + Root 10 : 14.582500517707790 Change is 0.000000000000039 + Root 11 : 15.267564560846100 Change is -0.000000000008740 + Root 12 : 15.267564560862440 Change is -0.000000000000057 + Root 13 : 15.957879089295780 Change is 0.000000000000196 + Root 14 : 15.957879089317950 Change is -0.000000000000021 + Root 15 : 16.664558685642560 Change is -0.000000141347320 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.240 Y2= 0.240 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= 1.669 Y2= 0.669 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= 1.002 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= 4 X2= 1.008 Y2= 0.008 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= 1.002 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= 6 X2= 1.028 Y2= 0.028 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= 7 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= 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= 2.000 S2= 2.000 + 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= 2.000 S2= 2.000 + 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 + ExtSpn: IState= 11 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= 12 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-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 1.9428 3.7744 0.2976 + 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 -0.5233 0.2738 0.0812 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -1.3907 -0.2529 0.0000 1.9979 0.7811 + 14 0.2529 -1.3907 0.0000 1.9979 0.7811 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2217 0.0492 0.2771 + 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 0.1938 0.0376 0.0563 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.6254 0.1137 0.0000 0.4041 0.4594 + 14 -0.1137 0.6254 0.0000 0.4041 0.4594 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 -0.3171 1.7432 0.0000 + 14 -1.7432 -0.3171 0.0000 + 15 0.2812 -1.6384 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 -1.2361 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 -0.7821 -0.7821 -0.0046 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.0803 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.2214 -0.2214 -3.3556 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 1.7432 0.3171 + 14 0.0000 0.0000 0.0000 0.0000 -0.3171 1.7432 + 15 0.0000 0.0000 0.0000 0.0000 -1.8263 -0.3134 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 -311.7939 311.7938 0.0000 0.0000 + 14 311.7938 -311.7939 0.0000 0.0000 + 15 0.0001 -0.0001 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 -0.4308 0.4308 0.2872 + 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 -0.1014 0.1014 0.0676 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.8697 -0.0288 0.0000 0.8985 0.5990 + 14 -0.0288 -0.8697 0.0000 0.8985 0.5990 + 15 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: 3.000-?Sym -1.8487 eV -670.65 nm f=-0.0000 =2.000 + 1A -> 2A -0.78531 + 1B -> 2B 0.78531 + 1A <- 2A 0.34446 + 1B <- 2B -0.34446 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.00700200483 + 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 3.2184 eV 385.24 nm f=0.2976 =0.000 + 1A -> 2A 0.91077 + 1B -> 2B 0.91077 + 1A <- 2A -0.57614 + 1B <- 2B -0.57614 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.9576 eV 124.51 nm f=0.0000 =2.000 + 1A -> 3A -0.70284 + 1B -> 3B 0.70284 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.7888 eV 114.92 nm f=0.0000 =2.000 + 1A -> 4A 0.70510 + 1B -> 4B -0.70510 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.7575 eV 105.45 nm f=0.0000 =0.000 + 1A -> 3A 0.70719 + 1B -> 3B 0.70719 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.1052 eV 102.42 nm f=0.0812 =0.000 + 1A -> 2A 0.12573 + 1A -> 4A -0.70571 + 1B -> 2B 0.12573 + 1B -> 4B -0.70571 + 1A <- 2A -0.11679 + 1B <- 2B -0.11679 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.7904 eV 96.94 nm f=0.0000 =2.000 + 1A -> 5A 0.70334 + 1B -> 5B -0.70334 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.2892 eV 86.77 nm f=0.0000 =2.000 + 1A -> 7A 0.70580 + 1B -> 6B -0.66159 + 1B -> 7B -0.25036 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.2892 eV 86.77 nm f=0.0000 =2.000 + 1A -> 6A 0.70580 + 1B -> 6B -0.25036 + 1B -> 7B 0.66159 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.5825 eV 85.02 nm f=0.0000 =0.000 + 1A -> 5A -0.70703 + 1B -> 5B -0.70703 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 15.2676 eV 81.21 nm f=0.0000 =2.000 + 1A -> 8A 0.70387 + 1B -> 8B -0.33693 + 1B -> 9B -0.62194 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.2676 eV 81.21 nm f=0.0000 =2.000 + 1A -> 9A -0.70387 + 1B -> 8B 0.62194 + 1B -> 9B -0.33693 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 15.9579 eV 77.69 nm f=0.7811 =0.000 + 1A -> 6A 0.20456 + 1A -> 7A -0.67699 + 1B -> 6B -0.53074 + 1B -> 7B -0.46741 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 15.9579 eV 77.69 nm f=0.7811 =0.000 + 1A -> 6A -0.67699 + 1A -> 7A -0.20456 + 1B -> 6B -0.46741 + 1B -> 7B 0.53074 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.6646 eV 74.40 nm f=0.0000 =0.000 + 1A -> 8A 0.70615 + 1B -> 8B 0.23898 + 1B -> 9B 0.66552 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:30:15 2021, MaxMem= 33554432 cpu: 8.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 50 5.669178 + Leave Link 108 at Tue Jan 19 19:30:16 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 Tue Jan 19 19:30:16 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:30:16 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= 1.78D-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 Tue Jan 19 19:30:16 2021, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:30:16 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:30:16 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:30:16 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 R1 and R2 ints in memory in canonical form, NReq=8160401. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.937211664879889 + DIIS: error= 2.78D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.937211664879889 IErMin= 1 ErrMin= 2.78D-04 + ErrMax= 2.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 2.24D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.358 Goal= None Shift= 0.000 + Gap= 1.358 Goal= None Shift= 0.000 + RMSDP=2.86D-05 MaxDP=5.95D-04 OVMax= 1.04D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.937212775803956 Delta-E= -0.000001110924 Rises=F Damp=F + DIIS: error= 3.23D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.937212775803956 IErMin= 2 ErrMin= 3.23D-05 + ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 2.24D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.638D-01 0.936D+00 + Coeff: 0.638D-01 0.936D+00 + Gap= 0.060 Goal= None Shift= 0.000 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=1.84D-06 MaxDP=4.81D-05 DE=-1.11D-06 OVMax= 1.00D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.937212052249954 Delta-E= 0.000000723554 Rises=F Damp=F + DIIS: error= 1.46D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.937212052249954 IErMin= 1 ErrMin= 1.46D-04 + ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-07 BMatP= 7.27D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.060 Goal= None Shift= 0.000 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=1.84D-06 MaxDP=4.81D-05 DE= 7.24D-07 OVMax= 3.56D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.937211982283748 Delta-E= 0.000000069966 Rises=F Damp=F + DIIS: error= 9.47D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin=-0.937212052249954 IErMin= 2 ErrMin= 9.47D-05 + ErrMax= 9.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 7.27D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.186D+00 0.814D+00 + Coeff: 0.186D+00 0.814D+00 + Gap= 0.060 Goal= None Shift= 0.000 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=2.01D-05 MaxDP=4.13D-04 DE= 7.00D-08 OVMax= 2.57D-03 + + Cycle 5 Pass 1 IDiag 1: + E=-0.937205901622582 Delta-E= 0.000006080661 Rises=F Damp=F + DIIS: error= 6.81D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin=-0.937212052249954 IErMin= 2 ErrMin= 9.47D-05 + ErrMax= 6.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-06 BMatP= 1.65D-07 + IDIUse=3 WtCom= 2.77D-01 WtEn= 7.23D-01 + EnCoef did 1 forward-backward iterations + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.208D-01 0.896D+00 0.125D+00 + Coeff-En: 0.000D+00 0.920D+00 0.803D-01 + Coeff: -0.208D-01 0.896D+00 0.125D+00 + Gap= 0.060 Goal= None Shift= 0.000 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=1.77D-05 MaxDP=3.63D-04 DE= 6.08D-06 OVMax= 2.26D-03 + + Cycle 6 Pass 1 IDiag 1: + E=-0.937212102127558 Delta-E= -0.000006200505 Rises=F Damp=F + DIIS: error= 3.73D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.937212102127558 IErMin= 4 ErrMin= 3.73D-07 + ErrMax= 3.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 1.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.340D-03-0.174D-01-0.238D-02 0.102D+01 + Coeff: 0.340D-03-0.174D-01-0.238D-02 0.102D+01 + Gap= 0.060 Goal= None Shift= 0.000 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=9.06D-08 MaxDP=1.89D-06 DE=-6.20D-06 OVMax= 1.16D-05 + + Cycle 7 Pass 1 IDiag 1: + E=-0.937212102203259 Delta-E= -0.000000000076 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.937212102203259 IErMin= 4 ErrMin= 3.73D-07 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 2.61D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.148D-02-0.676D-01-0.936D-02 0.144D+01-0.366D+00 + Coeff: 0.148D-02-0.676D-01-0.936D-02 0.144D+01-0.366D+00 + Gap= 0.060 Goal= None Shift= 0.000 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=2.39D-06 DE=-7.57D-11 OVMax= 1.50D-05 + + Cycle 8 Pass 1 IDiag 1: + E=-0.937212102122066 Delta-E= 0.000000000081 Rises=F Damp=F + DIIS: error= 5.61D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin=-0.937212102203259 IErMin= 6 ErrMin= 5.61D-08 + ErrMax= 5.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-14 BMatP= 2.61D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.148D-03-0.651D-02-0.899D-03 0.133D+00-0.753D-01 0.949D+00 + Coeff: 0.148D-03-0.651D-02-0.899D-03 0.133D+00-0.753D-01 0.949D+00 + Gap= 0.060 Goal= None Shift= 0.000 + Gap= 0.060 Goal= None Shift= 0.000 + RMSDP=5.32D-09 MaxDP=1.29D-07 DE= 8.12D-11 OVMax= 6.74D-07 + + SCF Done: E(UB3LYP) = -0.937212102122 A.U. after 8 cycles + NFock= 8 Conv=0.53D-08 -V/T= 2.1659 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.038711148606D-01 PE=-2.176136251020D+00 EE= 2.586606311736D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:30:18 2021, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12376186D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.59837786D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12376186D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.59837786D-01 + + Leave Link 801 at Tue Jan 19 19:30:18 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 11 was old state 12 + New state 12 was old state 11 + Excitation Energies [eV] at current iteration: + Root 1 : -1.799841810029395 + Root 2 : 3.121403377545162 + Root 3 : 9.894004488498018 + Root 4 : 10.768732381931360 + Root 5 : 11.703363232277140 + Root 6 : 12.085504608173210 + Root 7 : 12.858347405680590 + Root 8 : 14.313732693099830 + Root 9 : 14.313732693106160 + Root 10 : 14.623231918899430 + Root 11 : 15.198572729803740 + Root 12 : 15.198572886945310 + Root 13 : 15.974239473154570 + Root 14 : 15.974239473184050 + Root 15 : 16.599232702173650 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001034221297922 + Root 4 not converged, maximum delta is 0.001212012638467 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001234157956899 + Root 7 not converged, maximum delta is 0.001386917511482 + Root 8 not converged, maximum delta is 0.201209751851860 + Root 9 not converged, maximum delta is 0.201209751852442 + Root 10 not converged, maximum delta is 0.001135616277894 + Root 11 not converged, maximum delta is 0.113111604137239 + Root 12 not converged, maximum delta is 0.113112609689871 + Root 13 not converged, maximum delta is 0.028674198717708 + Root 14 not converged, maximum delta is 0.028674198716978 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.799866720369566 Change is -0.000024910340170 + Root 2 : 3.121306148009145 Change is -0.000097229536018 + Root 3 : 9.893898350262351 Change is -0.000106138235667 + Root 4 : 10.768508443177940 Change is -0.000223938753424 + Root 5 : 11.703249330900950 Change is -0.000113901376185 + Root 6 : 12.085268417365950 Change is -0.000236190807264 + Root 7 : 12.857840032766730 Change is -0.000507372913856 + Root 8 : 14.313670070233490 Change is -0.000062622866343 + Root 9 : 14.313670070240190 Change is -0.000062622865968 + Root 10 : 14.622814541056340 Change is -0.000417377843090 + Root 11 : 15.198486486507110 Change is -0.000086243296627 + Root 12 : 15.198486634999050 Change is -0.000086251946266 + Root 13 : 15.974183068036920 Change is -0.000056405117645 + Root 14 : 15.974183068065870 Change is -0.000056405118180 + Root 15 : 16.599125530054470 Change is -0.000107172119185 + Iteration 3 Dimension 82 NMult 60 NNew 22 + CISAX will form 22 AO SS matrices at one time. + NMat= 22 NSing= 22 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.406655973122902 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.406655973123018 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.481553814901789 + Root 12 not converged, maximum delta is 0.481527006850147 + Root 13 not converged, maximum delta is 0.029576514993715 + Root 14 not converged, maximum delta is 0.029576514993673 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.799863207246031 Change is 0.000003513123535 + Root 2 : 3.121306147665835 Change is -0.000000000343310 + Root 3 : 9.893898229334901 Change is -0.000000120927450 + Root 4 : 10.768508331442990 Change is -0.000000111734952 + Root 5 : 11.703249323994590 Change is -0.000000006906365 + Root 6 : 12.085267603607090 Change is -0.000000813758864 + Root 7 : 12.857839879695200 Change is -0.000000153071533 + Root 8 : 14.313669992664750 Change is -0.000000077575441 + Root 9 : 14.313669992665720 Change is -0.000000077567764 + Root 10 : 14.622814370111930 Change is -0.000000170944407 + Root 11 : 15.198486241368900 Change is -0.000000245138206 + Root 12 : 15.198486294697050 Change is -0.000000340301996 + Root 13 : 15.974182980648450 Change is -0.000000087388473 + Root 14 : 15.974182980677860 Change is -0.000000087388017 + Root 15 : 16.599125484085110 Change is -0.000000045969361 + Iteration 4 Dimension 84 NMult 82 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 0.353942729357866 + Root 9 not converged, maximum delta is 0.353942729358035 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.016126919025146 + Root 12 not converged, maximum delta is 0.016104746173204 + Root 13 not converged, maximum delta is 0.007335815099785 + Root 14 not converged, maximum delta is 0.007335815099813 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.799863207246944 Change is -0.000000000000913 + Root 2 : 3.121306147665019 Change is -0.000000000000816 + Root 3 : 9.893898229334951 Change is 0.000000000000050 + Root 4 : 10.768508331442820 Change is -0.000000000000169 + Root 5 : 11.703249323994600 Change is 0.000000000000014 + Root 6 : 12.085267603607210 Change is 0.000000000000122 + Root 7 : 12.857839879695260 Change is 0.000000000000057 + Root 8 : 14.313669992661680 Change is -0.000000000003072 + Root 9 : 14.313669992668300 Change is 0.000000000002577 + Root 10 : 14.622814370112050 Change is 0.000000000000115 + Root 11 : 15.198486239550580 Change is -0.000000001818322 + Root 12 : 15.198486240525200 Change is -0.000000054171848 + Root 13 : 15.974182980648240 Change is -0.000000000000211 + Root 14 : 15.974182980677290 Change is -0.000000000000562 + Root 15 : 16.599125458921850 Change is -0.000000025163251 + Iteration 5 Dimension 85 NMult 84 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 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.046970111723040 + Root 9 not converged, maximum delta is 0.046970111723041 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.456353989211771 + Root 12 not converged, maximum delta is 0.456354175377324 + Root 13 has converged. + Root 14 has converged. + Root 15 not converged, maximum delta is 0.002003846906901 + Excitation Energies [eV] at current iteration: + Root 1 : -1.799863207246145 Change is 0.000000000000799 + Root 2 : 3.121306147664887 Change is -0.000000000000132 + Root 3 : 9.893898229334917 Change is -0.000000000000033 + Root 4 : 10.768508331442840 Change is 0.000000000000024 + Root 5 : 11.703249323994670 Change is 0.000000000000071 + Root 6 : 12.085267603607200 Change is -0.000000000000006 + Root 7 : 12.857839879695190 Change is -0.000000000000069 + Root 8 : 14.313669992661500 Change is -0.000000000000178 + Root 9 : 14.313669992668500 Change is 0.000000000000196 + Root 10 : 14.622814370112010 Change is -0.000000000000039 + Root 11 : 15.198486239530640 Change is -0.000000000019942 + Root 12 : 15.198486239565600 Change is -0.000000000959598 + Root 13 : 15.974182980648240 Change is 0.000000000000000 + Root 14 : 15.974182980677280 Change is -0.000000000000015 + Root 15 : 16.599125432396670 Change is -0.000000026525183 + Iteration 6 Dimension 87 NMult 85 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + DSYEVD-2 returned Info= 175 IAlg= 4 N= 87 NDim= 87 NE2= 279156 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 0.102187054292434 + Root 9 not converged, maximum delta is 0.102187054292426 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.025970554454024 + Root 12 not converged, maximum delta is 0.025970552961884 + Root 13 has converged. + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.799863207244918 Change is 0.000000000001227 + Root 2 : 3.121306147665154 Change is 0.000000000000267 + Root 3 : 9.893898229334908 Change is -0.000000000000009 + Root 4 : 10.768508331442870 Change is 0.000000000000029 + Root 5 : 11.703249323994660 Change is -0.000000000000012 + Root 6 : 12.085267603607190 Change is -0.000000000000015 + Root 7 : 12.857839879695230 Change is 0.000000000000044 + Root 8 : 14.313669992661550 Change is 0.000000000000048 + Root 9 : 14.313669992668610 Change is 0.000000000000118 + Root 10 : 14.622814370111950 Change is -0.000000000000060 + Root 11 : 15.198486239525450 Change is -0.000000000005190 + Root 12 : 15.198486239557820 Change is -0.000000000007782 + Root 13 : 15.974182980648210 Change is -0.000000000000024 + Root 14 : 15.974182980677250 Change is -0.000000000000027 + Root 15 : 16.599125225022830 Change is -0.000000207373840 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.261 Y2= 0.261 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= 1.706 Y2= 0.706 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= 1.002 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= 4 X2= 1.008 Y2= 0.008 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=-3.33D-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=-4.44D-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= 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= 1.002 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= 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= 2.000 S2= 2.000 + 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 + ExtSpn: IState= 11 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= 12 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.9382 3.7567 0.2873 + 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 -0.5316 0.2826 0.0837 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -1.4074 -0.1242 0.0000 1.9962 0.7812 + 14 0.1242 -1.4074 0.0000 1.9962 0.7812 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2140 0.0458 0.2662 + 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 0.1959 0.0384 0.0576 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.6332 0.0559 0.0000 0.4041 0.4589 + 14 -0.0559 0.6332 0.0000 0.4041 0.4589 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 -0.1584 1.7949 0.0000 + 14 -1.7949 -0.1584 0.0000 + 15 0.2809 -1.6737 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 -1.2134 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 -0.7716 -0.7716 0.0538 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.1108 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.2326 -0.2326 -3.4220 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 1.7949 0.1584 + 14 0.0000 0.0000 0.0000 0.0000 -0.1584 1.7949 + 15 0.0000 0.0000 0.0000 0.0000 -1.8504 -0.3105 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 -157.6351 157.6351 0.0000 0.0000 + 14 157.6351 -157.6351 0.0000 0.0000 + 15 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 -0.4148 0.4148 0.2766 + 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 -0.1042 0.1042 0.0694 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.8912 -0.0069 0.0000 0.8981 0.5987 + 14 -0.0069 -0.8912 0.0000 0.8981 0.5987 + 15 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: 3.000-?Sym -1.7999 eV -688.85 nm f=-0.0000 =2.000 + 1A -> 2A -0.79225 + 1B -> 2B 0.79225 + 1A <- 2A 0.35986 + 1B <- 2B -0.35986 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.00335586080 + 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 3.1213 eV 397.22 nm f=0.2873 =0.000 + 1A -> 2A 0.92122 + 1B -> 2B 0.92122 + 1A <- 2A -0.59238 + 1B <- 2B -0.59238 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.8939 eV 125.31 nm f=0.0000 =2.000 + 1A -> 3A -0.70349 + 1B -> 3B 0.70349 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.7685 eV 115.14 nm f=0.0000 =2.000 + 1A -> 4A -0.70517 + 1B -> 4B 0.70517 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.7032 eV 105.94 nm f=0.0000 =0.000 + 1A -> 3A 0.70720 + 1B -> 3B 0.70720 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.0853 eV 102.59 nm f=0.0837 =0.000 + 1A -> 2A 0.12552 + 1A -> 4A 0.70582 + 1B -> 2B 0.12552 + 1B -> 4B 0.70582 + 1A <- 2A -0.11730 + 1B <- 2B -0.11730 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.8578 eV 96.43 nm f=0.0000 =2.000 + 1A -> 5A 0.70392 + 1B -> 5B -0.70392 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3137 eV 86.62 nm f=0.0000 =2.000 + 1A -> 6A 0.70663 + 1B -> 6B -0.70734 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3137 eV 86.62 nm f=0.0000 =2.000 + 1A -> 7A 0.70663 + 1B -> 7B -0.70734 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.6228 eV 84.79 nm f=0.0000 =0.000 + 1A -> 5A -0.70702 + 1B -> 5B -0.70702 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 15.1985 eV 81.58 nm f=0.0000 =2.000 + 1A -> 8A -0.48206 + 1A -> 9A -0.51765 + 1B -> 9B 0.70217 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.1985 eV 81.58 nm f=0.0000 =2.000 + 1A -> 8A -0.51765 + 1A -> 9A 0.48206 + 1B -> 8B -0.70217 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 15.9742 eV 77.62 nm f=0.7812 =0.000 + 1A -> 6A -0.69480 + 1A -> 7A 0.13195 + 1B -> 6B -0.68956 + 1B -> 7B 0.15704 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 15.9742 eV 77.62 nm f=0.7812 =0.000 + 1A -> 6A -0.13195 + 1A -> 7A -0.69480 + 1B -> 6B -0.15704 + 1B -> 7B -0.68956 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.5991 eV 74.69 nm f=0.0000 =0.000 + 1A -> 8A -0.59169 + 1A -> 9A -0.38722 + 1B -> 8B 0.25079 + 1B -> 9B -0.66116 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:30:28 2021, MaxMem= 33554432 cpu: 8.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 51 5.763665 + Leave Link 108 at Tue Jan 19 19:30:28 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 Tue Jan 19 19:30:28 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:30:28 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 Tue Jan 19 19:30:29 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:30:29 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:30:29 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:30:29 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 R1 and R2 ints in memory in canonical form, NReq=8160401. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.935457476156802 + DIIS: error= 2.57D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.935457476156802 IErMin= 1 ErrMin= 2.57D-04 + ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 2.19D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.346 Goal= None Shift= 0.000 + Gap= 1.346 Goal= None Shift= 0.000 + RMSDP=2.67D-05 MaxDP=5.55D-04 OVMax= 9.78D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.935458474491467 Delta-E= -0.000000998335 Rises=F Damp=F + DIIS: error= 3.08D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.935458474491467 IErMin= 2 ErrMin= 3.08D-05 + ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 2.19D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.570D-01 0.943D+00 + Coeff: 0.570D-01 0.943D+00 + Gap= 0.058 Goal= None Shift= 0.000 + Gap= 0.058 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=4.10D-05 DE=-9.98D-07 OVMax= 8.95D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.935460799685014 Delta-E= -0.000002325194 Rises=F Damp=F + DIIS: error= 1.56D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.935460799685014 IErMin= 1 ErrMin= 1.56D-04 + ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-07 BMatP= 9.36D-07 + 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= 0.058 Goal= None Shift= 0.000 + Gap= 0.058 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=4.10D-05 DE=-2.33D-06 OVMax= 7.38D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.935460851705032 Delta-E= -0.000000052020 Rises=F Damp=F + DIIS: error= 3.27D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.935460851705032 IErMin= 2 ErrMin= 3.27D-06 + ErrMax= 3.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 9.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.211D-01 0.102D+01 + Coeff: -0.211D-01 0.102D+01 + Gap= 0.058 Goal= None Shift= 0.000 + Gap= 0.058 Goal= None Shift= 0.000 + RMSDP=3.71D-07 MaxDP=4.78D-06 DE=-5.20D-08 OVMax= 4.83D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.935460851755114 Delta-E= -0.000000000050 Rises=F Damp=F + DIIS: error= 5.43D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.935460851755114 IErMin= 3 ErrMin= 5.43D-07 + ErrMax= 5.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-12 BMatP= 4.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.103D-02 0.475D-01 0.954D+00 + Coeff: -0.103D-02 0.475D-01 0.954D+00 + Gap= 0.058 Goal= None Shift= 0.000 + Gap= 0.058 Goal= None Shift= 0.000 + RMSDP=1.40D-07 MaxDP=2.94D-06 DE=-5.01D-11 OVMax= 1.79D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.935460851445241 Delta-E= 0.000000000310 Rises=F Damp=F + DIIS: error= 4.87D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.935460851755114 IErMin= 3 ErrMin= 5.43D-07 + ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-10 BMatP= 5.69D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.125D-02-0.629D-01 0.955D+00 0.107D+00 + Coeff: 0.125D-02-0.629D-01 0.955D+00 0.107D+00 + Gap= 0.058 Goal= None Shift= 0.000 + Gap= 0.058 Goal= None Shift= 0.000 + RMSDP=1.26D-07 MaxDP=2.61D-06 DE= 3.10D-10 OVMax= 1.61D-05 + + Cycle 7 Pass 1 IDiag 1: + E=-0.935460851759108 Delta-E= -0.000000000314 Rises=F Damp=F + DIIS: error= 3.20D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.935460851759108 IErMin= 5 ErrMin= 3.20D-08 + ErrMax= 3.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-14 BMatP= 5.69D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-03-0.762D-02 0.120D+00 0.152D-01 0.873D+00 + Coeff: 0.154D-03-0.762D-02 0.120D+00 0.152D-01 0.873D+00 + Gap= 0.058 Goal= None Shift= 0.000 + Gap= 0.058 Goal= None Shift= 0.000 + RMSDP=5.15D-09 MaxDP=1.19D-07 DE=-3.14D-10 OVMax= 6.87D-07 + + SCF Done: E(UB3LYP) = -0.935460851759 A.U. after 7 cycles + NFock= 7 Conv=0.51D-08 -V/T= 2.1602 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.062799890898D-01 PE=-2.171003770993D+00 EE= 2.557622060161D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:30:31 2021, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12383315D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.57719898D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12383315D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.57719898D-01 + + Leave Link 801 at Tue Jan 19 19:30:31 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.751583098575924 + Root 2 : 3.027054537252806 + Root 3 : 9.832607542147304 + Root 4 : 10.749575420548440 + Root 5 : 11.647832518354200 + Root 6 : 12.067097598844030 + Root 7 : 12.935796266449110 + Root 8 : 14.336429143272510 + Root 9 : 14.336429143281480 + Root 10 : 14.678832900408490 + Root 11 : 15.133977622895590 + Root 12 : 15.133977818850040 + Root 13 : 15.989669869494290 + Root 14 : 15.989669869513650 + Root 15 : 16.538210807818730 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 404776 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001220477061935 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001277120798683 + Root 7 not converged, maximum delta is 0.001458321682173 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.001062675186259 + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.169829541326414 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.169827113992211 + Root 13 has converged. + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.751599364731992 Change is -0.000016266156067 + Root 2 : 3.026964741302391 Change is -0.000089795950415 + Root 3 : 9.832534511638949 Change is -0.000073030508355 + Root 4 : 10.749346691611040 Change is -0.000228728937404 + Root 5 : 11.647749278639130 Change is -0.000083239715061 + Root 6 : 12.066898146571110 Change is -0.000199452272920 + Root 7 : 12.935319934585490 Change is -0.000476331863617 + Root 8 : 14.336347810353320 Change is -0.000081332919198 + Root 9 : 14.336347810362930 Change is -0.000081332918546 + Root 10 : 14.678385384220410 Change is -0.000447516188074 + Root 11 : 15.133908554593650 Change is -0.000069264256399 + Root 12 : 15.133908558115800 Change is -0.000069064779794 + Root 13 : 15.989587549823000 Change is -0.000082319671290 + Root 14 : 15.989587549842100 Change is -0.000082319671546 + Root 15 : 16.538125602658160 Change is -0.000085205160576 + Iteration 3 Dimension 72 NMult 60 NNew 12 + CISAX will form 12 AO SS matrices at one time. + NMat= 12 NSing= 12 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 0.005206131246962 + Root 9 not converged, maximum delta is 0.005206131246998 + Root 10 has converged. + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.312797807416961 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.312797520652109 + Root 13 not converged, maximum delta is 0.179256112188990 + Root 14 not converged, maximum delta is 0.179256112189080 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.751595282763383 Change is 0.000004081968608 + Root 2 : 3.026964739889594 Change is -0.000000001412798 + Root 3 : 9.832534488820931 Change is -0.000000022818019 + Root 4 : 10.749346577800240 Change is -0.000000113810796 + Root 5 : 11.647749169183010 Change is -0.000000109456124 + Root 6 : 12.066897927871990 Change is -0.000000218699114 + Root 7 : 12.935319831771540 Change is -0.000000102813949 + Root 8 : 14.336347810353240 Change is -0.000000000000079 + Root 9 : 14.336347810362930 Change is -0.000000000000003 + Root 10 : 14.678385348426760 Change is -0.000000035793655 + Root 11 : 15.133908476341970 Change is -0.000000081773828 + Root 12 : 15.133908476714900 Change is -0.000000077878744 + Root 13 : 15.989587549824280 Change is 0.000000000001281 + Root 14 : 15.989587549840870 Change is -0.000000000001233 + Root 15 : 16.538125480772070 Change is -0.000000121886083 + Iteration 4 Dimension 81 NMult 72 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 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.529081202307485 + Root 9 not converged, maximum delta is 0.529081202307547 + Root 10 has converged. + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.324880316780770 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.324882804971711 + Root 13 not converged, maximum delta is 0.173381088571194 + Root 14 not converged, maximum delta is 0.173381088571429 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.751595282763266 Change is 0.000000000000117 + Root 2 : 3.026964739889485 Change is -0.000000000000109 + Root 3 : 9.832534488820947 Change is 0.000000000000017 + Root 4 : 10.749346577800220 Change is -0.000000000000015 + Root 5 : 11.647749169182910 Change is -0.000000000000100 + Root 6 : 12.066897927871890 Change is -0.000000000000103 + Root 7 : 12.935319831771530 Change is -0.000000000000008 + Root 8 : 14.336347484245430 Change is -0.000000326107807 + Root 9 : 14.336347484245870 Change is -0.000000326117064 + Root 10 : 14.678385348426790 Change is 0.000000000000030 + Root 11 : 15.133908476306710 Change is -0.000000000408192 + Root 12 : 15.133908476349840 Change is 0.000000000007870 + Root 13 : 15.989587369486010 Change is -0.000000180338268 + Root 14 : 15.989587369505160 Change is -0.000000180335712 + Root 15 : 16.538125463217700 Change is -0.000000017554377 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.284 Y2= 0.284 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= 2 X2= 1.746 Y2= 0.746 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= 1.003 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= 4 X2= 1.008 Y2= 0.008 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= 1.002 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= 1.029 Y2= 0.029 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= 7 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= 2.000 S2= 2.000 + ExtSpn: IState= 8 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= 9 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 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= 12 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.9333 3.7375 0.2772 + 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 -0.5392 0.2907 0.0859 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -1.3940 -0.2261 0.0000 1.9943 0.7813 + 14 0.2261 -1.3940 0.0000 1.9943 0.7813 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2065 0.0426 0.2556 + 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 0.1978 0.0391 0.0588 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.6275 0.1018 0.0000 0.4041 0.4585 + 14 -0.1018 0.6275 0.0000 0.4041 0.4585 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 -0.2934 1.8084 0.0000 + 14 -1.8084 -0.2934 0.0000 + 15 0.2864 -1.7079 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 -1.1903 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 -0.7620 -0.7620 0.1058 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.1403 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.2411 -0.2411 -3.4896 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 1.8084 0.2934 + 14 0.0000 0.0000 0.0000 0.0000 -0.2934 1.8084 + 15 0.0000 0.0000 0.0000 0.0000 -1.8739 -0.3142 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 -289.1872 289.1872 0.0000 0.0000 + 14 289.1872 -289.1872 0.0000 0.0000 + 15 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 -0.3992 0.3992 0.2662 + 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 -0.1067 0.1067 0.0711 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.8747 -0.0230 0.0000 0.8978 0.5985 + 14 -0.0230 -0.8747 0.0000 0.8978 0.5985 + 15 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: 3.000-?Sym -1.7516 eV -707.84 nm f=-0.0000 =2.000 + 1A -> 2A -0.79941 + 1B -> 2B 0.79941 + 1A <- 2A 0.37525 + 1B <- 2B -0.37525 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.999830796770 + 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 3.0270 eV 409.60 nm f=0.2772 =0.000 + 1A -> 2A 0.93194 + 1B -> 2B 0.93194 + 1A <- 2A -0.60879 + 1B <- 2B -0.60879 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.8325 eV 126.10 nm f=0.0000 =2.000 + 1A -> 3A -0.70410 + 1B -> 3B 0.70410 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.7493 eV 115.34 nm f=0.0000 =2.000 + 1A -> 4A -0.70525 + 1B -> 4B -0.70525 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.6477 eV 106.44 nm f=0.0000 =0.000 + 1A -> 3A 0.70721 + 1B -> 3B 0.70721 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.0669 eV 102.75 nm f=0.0859 =0.000 + 1A -> 2A 0.12537 + 1A -> 4A 0.70592 + 1B -> 2B 0.12537 + 1B -> 4B -0.70592 + 1A <- 2A -0.11781 + 1B <- 2B -0.11781 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.9353 eV 95.85 nm f=0.0000 =2.000 + 1A -> 5A 0.70447 + 1B -> 5B -0.70447 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3363 eV 86.48 nm f=0.0000 =2.000 + 1A -> 7A 0.70366 + 1B -> 6B -0.69428 + 1B -> 7B 0.13550 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3363 eV 86.48 nm f=0.0000 =2.000 + 1A -> 6A 0.70366 + 1B -> 6B -0.13550 + 1B -> 7B -0.69428 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.6784 eV 84.47 nm f=0.0000 =0.000 + 1A -> 5A -0.70700 + 1B -> 5B -0.70700 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 15.1339 eV 81.92 nm f=0.0000 =2.000 + 1A -> 8A -0.69662 + 1A -> 9A -0.12273 + 1B -> 8B -0.62575 + 1B -> 9B 0.32982 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.1339 eV 81.92 nm f=0.0000 =2.000 + 1A -> 8A -0.12273 + 1A -> 9A 0.69662 + 1B -> 8B 0.32982 + 1B -> 9B 0.62575 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 15.9896 eV 77.54 nm f=0.7813 =0.000 + 1A -> 6A -0.45922 + 1A -> 7A -0.53784 + 1B -> 6B -0.64818 + 1B -> 7B -0.28287 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 15.9896 eV 77.54 nm f=0.7813 =0.000 + 1A -> 6A -0.53784 + 1A -> 7A 0.45922 + 1B -> 6B 0.28287 + 1B -> 7B -0.64818 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.5381 eV 74.97 nm f=0.0000 =0.000 + 1A -> 8A -0.62551 + 1A -> 9A -0.32981 + 1B -> 8B 0.69642 + 1B -> 9B -0.12258 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:30:40 2021, MaxMem= 33554432 cpu: 7.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 52 5.858151 + Leave Link 108 at Tue Jan 19 19:30:40 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 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 Tue Jan 19 19:30:40 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 0.1707023254 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:30:40 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= 1.78D-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 Tue Jan 19 19:30:40 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:30:40 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:30:40 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:30:40 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 R1 and R2 ints in memory in canonical form, NReq=8160374. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.933798536197214 + DIIS: error= 2.35D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.933798536197214 IErMin= 1 ErrMin= 2.35D-04 + ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 2.12D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-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=2.37D-05 MaxDP=5.13D-04 OVMax= 9.17D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.933799426583405 Delta-E= -0.000000890386 Rises=F Damp=F + DIIS: error= 2.93D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.933799426583405 IErMin= 2 ErrMin= 2.93D-05 + ErrMax= 2.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 2.12D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.505D-01 0.949D+00 + Coeff: 0.505D-01 0.949D+00 + Gap= 0.056 Goal= None Shift= 0.000 + Gap= 0.056 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=4.15D-05 DE=-8.90D-07 OVMax= 8.64D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.933803487303321 Delta-E= -0.000004060720 Rises=F Damp=F + DIIS: error= 1.75D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.933803487303321 IErMin= 1 ErrMin= 1.75D-04 + ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-07 BMatP= 9.82D-07 + 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= 0.056 Goal= None Shift= 0.000 + Gap= 0.056 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=4.15D-05 DE=-4.06D-06 OVMax= 8.49D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.933803536139219 Delta-E= -0.000000048836 Rises=F Damp=F + DIIS: error= 4.83D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.933803536139219 IErMin= 2 ErrMin= 4.83D-06 + ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-10 BMatP= 9.82D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.200D-01 0.102D+01 + Coeff: -0.200D-01 0.102D+01 + Gap= 0.056 Goal= None Shift= 0.000 + Gap= 0.056 Goal= None Shift= 0.000 + RMSDP=1.35D-06 MaxDP=3.21D-05 DE=-4.88D-08 OVMax= 1.75D-04 + + Cycle 5 Pass 1 IDiag 1: + E=-0.933803552132991 Delta-E= -0.000000015994 Rises=F Damp=F + DIIS: error= 2.04D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.933803552132991 IErMin= 2 ErrMin= 4.83D-06 + ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-09 BMatP= 8.88D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.265D-01 0.133D+01-0.307D+00 + Coeff: -0.265D-01 0.133D+01-0.307D+00 + Gap= 0.056 Goal= None Shift= 0.000 + Gap= 0.056 Goal= None Shift= 0.000 + RMSDP=1.61D-06 MaxDP=3.55D-05 DE=-1.60D-08 OVMax= 2.23D-04 + + Cycle 6 Pass 1 IDiag 1: + E=-0.933803534645585 Delta-E= 0.000000017487 Rises=F Damp=F + DIIS: error= 8.58D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.933803552132991 IErMin= 2 ErrMin= 4.83D-06 + ErrMax= 8.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-10 BMatP= 8.88D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.222D-01 0.112D+01-0.281D+00 0.187D+00 + Coeff: -0.222D-01 0.112D+01-0.281D+00 0.187D+00 + Gap= 0.056 Goal= None Shift= 0.000 + Gap= 0.056 Goal= None Shift= 0.000 + RMSDP=3.60D-07 MaxDP=8.88D-06 DE= 1.75D-08 OVMax= 5.48D-05 + + Cycle 7 Pass 1 IDiag 1: + E=-0.933803534591704 Delta-E= 0.000000000054 Rises=F Damp=F + DIIS: error= 7.48D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 3 EnMin=-0.933803552132991 IErMin= 2 ErrMin= 4.83D-06 + ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-10 BMatP= 8.88D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-02-0.828D-01-0.534D-01 0.562D+00 0.573D+00 + Coeff: 0.158D-02-0.828D-01-0.534D-01 0.562D+00 0.573D+00 + Gap= 0.056 Goal= None Shift= 0.000 + Gap= 0.056 Goal= None Shift= 0.000 + RMSDP=1.88D-07 MaxDP=5.19D-06 DE= 5.39D-11 OVMax= 3.16D-05 + + Cycle 8 Pass 1 IDiag 1: + E=-0.933803535152647 Delta-E= -0.000000000561 Rises=F Damp=F + DIIS: error= 7.42D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 3 EnMin=-0.933803552132991 IErMin= 6 ErrMin= 7.42D-09 + ErrMax= 7.42D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-15 BMatP= 8.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.715D-04-0.361D-02-0.250D-02 0.257D-01 0.263D-01 0.954D+00 + Coeff: 0.715D-04-0.361D-02-0.250D-02 0.257D-01 0.263D-01 0.954D+00 + Gap= 0.056 Goal= None Shift= 0.000 + Gap= 0.056 Goal= None Shift= 0.000 + RMSDP=4.58D-10 MaxDP=1.26D-08 DE=-5.61D-10 OVMax= 2.41D-08 + + SCF Done: E(UB3LYP) = -0.933803535153 A.U. after 8 cycles + NFock= 8 Conv=0.46D-09 -V/T= 2.1548 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.086589980573D-01 PE=-2.166128104402D+00 EE= 2.529632458405D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:30:43 2021, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12388262D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.55715416D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12388262D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.55715416D-01 + + Leave Link 801 at Tue Jan 19 19:30:43 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 11 was old state 12 + New state 12 was old state 11 + Excitation Energies [eV] at current iteration: + Root 1 : -1.703981362712478 + Root 2 : 2.935381751106819 + Root 3 : 9.773947556561206 + Root 4 : 10.731545603986690 + Root 5 : 11.591772127644940 + Root 6 : 12.050332920904190 + Root 7 : 13.021481301207660 + Root 8 : 14.357261005691040 + Root 9 : 14.357261005698150 + Root 10 : 14.747430835227690 + Root 11 : 15.073816381356380 + Root 12 : 15.073818250699270 + Root 13 : 16.004014359128120 + Root 14 : 16.004014359146090 + Root 15 : 16.481526634020310 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001208155893533 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001295939869212 + Root 7 not converged, maximum delta is 0.001514503763762 + Root 8 not converged, maximum delta is 0.407461722054294 + Root 9 not converged, maximum delta is 0.407461722054111 + Root 10 not converged, maximum delta is 0.001257013626535 + Root 11 not converged, maximum delta is 0.062252543091796 + Root 12 not converged, maximum delta is 0.062222041523838 + Root 13 not converged, maximum delta is 0.177398966194006 + Root 14 not converged, maximum delta is 0.177398966193769 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.703993190756416 Change is -0.000011828043937 + Root 2 : 2.935296283335131 Change is -0.000085467771689 + Root 3 : 9.773871180466362 Change is -0.000076376094844 + Root 4 : 10.731314940639170 Change is -0.000230663347524 + Root 5 : 11.591678488676010 Change is -0.000093638968927 + Root 6 : 12.050140975195550 Change is -0.000191945708640 + Root 7 : 13.021035953767590 Change is -0.000445347440069 + Root 8 : 14.357218043690230 Change is -0.000042962000818 + Root 9 : 14.357218043693120 Change is -0.000042962005032 + Root 10 : 14.746942967798220 Change is -0.000487867429471 + Root 11 : 15.073715280848920 Change is -0.000101100507461 + Root 12 : 15.073715380713780 Change is -0.000102869985482 + Root 13 : 16.003943705514650 Change is -0.000070653613473 + Root 14 : 16.003943705530020 Change is -0.000070653616071 + Root 15 : 16.481462984450350 Change is -0.000063649569961 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 0.554868982064361 + Root 9 not converged, maximum delta is 0.554868982064112 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.014291538195545 + Root 12 not converged, maximum delta is 0.014250963408174 + Root 13 not converged, maximum delta is 0.185073034218497 + Root 14 not converged, maximum delta is 0.185073034218242 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.703988619534067 Change is 0.000004571222349 + Root 2 : 2.935296281222709 Change is -0.000000002112422 + Root 3 : 9.773871153446631 Change is -0.000000027019729 + Root 4 : 10.731314828069010 Change is -0.000000112570154 + Root 5 : 11.591678473167760 Change is -0.000000015508247 + Root 6 : 12.050140726558730 Change is -0.000000248636816 + Root 7 : 13.021035711099350 Change is -0.000000242668239 + Root 8 : 14.357217981934210 Change is -0.000000061756019 + Root 9 : 14.357217981939630 Change is -0.000000061753493 + Root 10 : 14.746942641907850 Change is -0.000000325890366 + Root 11 : 15.073715099523120 Change is -0.000000181325802 + Root 12 : 15.073715238560610 Change is -0.000000142153173 + Root 13 : 16.003943426608150 Change is -0.000000278906499 + Root 14 : 16.003943426626090 Change is -0.000000278903929 + Root 15 : 16.481462740352960 Change is -0.000000244097396 + Iteration 4 Dimension 82 NMult 80 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 0.461691761831091 + Root 9 not converged, maximum delta is 0.461691761830878 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.010747481480870 + Root 12 not converged, maximum delta is 0.010755152987550 + Root 13 not converged, maximum delta is 0.276292186713255 + Root 14 not converged, maximum delta is 0.276292186713031 + Root 15 not converged, maximum delta is 0.005007510185874 + Excitation Energies [eV] at current iteration: + Root 1 : -1.703988619534284 Change is -0.000000000000217 + Root 2 : 2.935296281220692 Change is -0.000000000002017 + Root 3 : 9.773871153446615 Change is -0.000000000000017 + Root 4 : 10.731314828069050 Change is 0.000000000000038 + Root 5 : 11.591678473167750 Change is -0.000000000000006 + Root 6 : 12.050140726558620 Change is -0.000000000000109 + Root 7 : 13.021035711099370 Change is 0.000000000000018 + Root 8 : 14.357217981935200 Change is 0.000000000000997 + Root 9 : 14.357217981939660 Change is 0.000000000000033 + Root 10 : 14.746942641907810 Change is -0.000000000000042 + Root 11 : 15.073715098863300 Change is -0.000000000659817 + Root 12 : 15.073715101219540 Change is -0.000000137341076 + Root 13 : 16.003943426611120 Change is 0.000000000002964 + Root 14 : 16.003943426623580 Change is -0.000000000002507 + Root 15 : 16.481462496114970 Change is -0.000000244237988 + Iteration 5 Dimension 85 NMult 82 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 not converged, maximum delta is 0.085566216452208 + Root 9 not converged, maximum delta is 0.085566216452240 + Root 10 has converged. + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.198020210569522 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.198019807791614 + Root 13 not converged, maximum delta is 0.273547943777981 + Root 14 not converged, maximum delta is 0.273547943777794 + Root 15 not converged, maximum delta is 0.001976217931945 + Excitation Energies [eV] at current iteration: + Root 1 : -1.703988619534260 Change is 0.000000000000024 + Root 2 : 2.935296281221504 Change is 0.000000000000812 + Root 3 : 9.773871153446681 Change is 0.000000000000066 + Root 4 : 10.731314828068990 Change is -0.000000000000062 + Root 5 : 11.591678473167790 Change is 0.000000000000035 + Root 6 : 12.050140726558530 Change is -0.000000000000095 + Root 7 : 13.021035711099450 Change is 0.000000000000083 + Root 8 : 14.357217981935970 Change is 0.000000000000767 + Root 9 : 14.357217981938950 Change is -0.000000000000710 + Root 10 : 14.746942641907820 Change is 0.000000000000015 + Root 11 : 15.073715098847990 Change is -0.000000002371540 + Root 12 : 15.073715098860770 Change is -0.000000000002529 + Root 13 : 16.003943426608580 Change is -0.000000000002535 + Root 14 : 16.003943426626210 Change is 0.000000000002631 + Root 15 : 16.481462401629490 Change is -0.000000094485475 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.307 Y2= 0.307 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= 1.787 Y2= 0.787 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= 3 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= 4 X2= 1.008 Y2= 0.008 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=-1.11D-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= 4.44D-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= 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= 1.002 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= 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= 2.000 S2= 2.000 + 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 + ExtSpn: IState= 11 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= 12 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.9279 3.7169 0.2673 + 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 -0.5461 0.2982 0.0880 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -1.4040 -0.1456 0.0000 1.9924 0.7812 + 14 0.1456 -1.4040 0.0000 1.9924 0.7812 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1992 0.0397 0.2452 + 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 0.1995 0.0398 0.0599 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.6324 0.0656 0.0000 0.4042 0.4582 + 14 -0.0656 0.6324 0.0000 0.4042 0.4582 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 -0.1921 1.8523 0.0000 + 14 -1.8523 -0.1921 0.0000 + 15 0.3096 -1.7390 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 -1.1668 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 -0.7533 -0.7533 0.1508 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.1687 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.2472 -0.2472 -3.5582 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 1.8523 0.1921 + 14 0.0000 0.0000 0.0000 0.0000 -0.1921 1.8523 + 15 0.0000 0.0000 0.0000 0.0000 -1.8945 -0.3373 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 -190.7047 190.7047 0.0000 0.0000 + 14 190.7047 -190.7047 0.0000 0.0000 + 15 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 -0.3840 0.3840 0.2560 + 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 -0.1089 0.1089 0.0726 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.8879 -0.0095 0.0000 0.8974 0.5983 + 14 -0.0095 -0.8879 0.0000 0.8974 0.5983 + 15 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: 3.000-?Sym -1.7040 eV -727.61 nm f=-0.0000 =2.000 + 1A -> 2A -0.80680 + 1B -> 2B 0.80680 + 1A <- 2A 0.39064 + 1B <- 2B -0.39064 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.996423967405 + 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 2.9353 eV 422.39 nm f=0.2673 =0.000 + 1A -> 2A 0.94293 + 1B -> 2B 0.94293 + 1A <- 2A -0.62538 + 1B <- 2B -0.62538 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.7739 eV 126.85 nm f=0.0000 =2.000 + 1A -> 3A -0.70464 + 1B -> 3B 0.70464 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.7313 eV 115.53 nm f=0.0000 =2.000 + 1A -> 4A -0.70531 + 1B -> 4B 0.70531 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.5917 eV 106.96 nm f=0.0000 =0.000 + 1A -> 3A 0.70722 + 1B -> 3B 0.70722 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.0501 eV 102.89 nm f=0.0880 =0.000 + 1A -> 2A 0.12527 + 1A -> 4A 0.70602 + 1B -> 2B 0.12527 + 1B -> 4B 0.70602 + 1A <- 2A -0.11834 + 1B <- 2B -0.11834 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.0210 eV 95.22 nm f=0.0000 =2.000 + 1A -> 5A 0.70496 + 1B -> 5B -0.70496 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3572 eV 86.36 nm f=0.0000 =2.000 + 1A -> 6A 0.30439 + 1A -> 7A 0.63853 + 1B -> 6B -0.60960 + 1B -> 7B -0.35884 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3572 eV 86.36 nm f=0.0000 =2.000 + 1A -> 6A -0.63853 + 1A -> 7A 0.30439 + 1B -> 6B -0.35884 + 1B -> 7B 0.60960 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.7469 eV 84.07 nm f=0.0000 =0.000 + 1A -> 5A -0.70699 + 1B -> 5B -0.70699 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 15.0737 eV 82.25 nm f=0.0000 =2.000 + 1A -> 8A -0.58152 + 1A -> 9A 0.40271 + 1B -> 8B 0.70350 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.0737 eV 82.25 nm f=0.0000 =2.000 + 1A -> 8A 0.40271 + 1A -> 9A 0.58152 + 1B -> 9B -0.70350 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 16.0039 eV 77.47 nm f=0.7812 =0.000 + 1A -> 6A 0.17307 + 1A -> 7A -0.68570 + 1B -> 6B -0.69817 + 1B -> 7B 0.11270 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0039 eV 77.47 nm f=0.7812 =0.000 + 1A -> 6A -0.68570 + 1A -> 7A -0.17307 + 1B -> 6B -0.11270 + 1B -> 7B -0.69817 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.4815 eV 75.23 nm f=0.0000 =0.000 + 1A -> 8A -0.69427 + 1A -> 9A 0.13427 + 1B -> 8B -0.67338 + 1B -> 9B -0.21587 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:30:52 2021, MaxMem= 33554432 cpu: 7.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 53 5.952637 + Leave Link 108 at Tue Jan 19 19:30:52 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 3.150000( 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 Tue Jan 19 19:30:52 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 0.1679927646 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:30:52 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= 1.78D-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 Tue Jan 19 19:30:52 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:30:52 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:30:52 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:30:52 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 R1 and R2 ints in memory in canonical form, NReq=8160374. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.932230288346310 + DIIS: error= 2.14D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.932230288346310 IErMin= 1 ErrMin= 2.14D-04 + ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.95D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.328 Goal= None Shift= 0.000 + Gap= 1.328 Goal= None Shift= 0.000 + RMSDP=2.04D-05 MaxDP=4.70D-04 OVMax= 8.57D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.932231076211019 Delta-E= -0.000000787865 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.932231076211019 IErMin= 2 ErrMin= 2.78D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.95D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.459D-01 0.954D+00 + Coeff: 0.459D-01 0.954D+00 + Gap= 0.054 Goal= None Shift= 0.000 + Gap= 0.054 Goal= None Shift= 0.000 + RMSDP=1.72D-06 MaxDP=3.84D-05 DE=-7.88D-07 OVMax= 8.16D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.932235132573204 Delta-E= -0.000004056362 Rises=F Damp=F + DIIS: error= 1.73D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.932235132573204 IErMin= 1 ErrMin= 1.73D-04 + ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-07 BMatP= 8.50D-07 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.054 Goal= None Shift= 0.000 + Gap= 0.054 Goal= None Shift= 0.000 + RMSDP=1.72D-06 MaxDP=3.84D-05 DE=-4.06D-06 OVMax= 8.29D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.932235174865673 Delta-E= -0.000000042292 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.932235174865673 IErMin= 2 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-10 BMatP= 8.50D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.211D-01 0.102D+01 + Coeff: -0.211D-01 0.102D+01 + Gap= 0.054 Goal= None Shift= 0.000 + Gap= 0.054 Goal= None Shift= 0.000 + RMSDP=2.86D-07 MaxDP=6.38D-06 DE=-4.23D-08 OVMax= 4.83D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.932235174938808 Delta-E= -0.000000000073 Rises=F Damp=F + DIIS: error= 1.06D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.932235174938808 IErMin= 3 ErrMin= 1.06D-07 + ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-13 BMatP= 5.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-02-0.583D-01 0.106D+01 + Coeff: 0.110D-02-0.583D-01 0.106D+01 + Gap= 0.054 Goal= None Shift= 0.000 + Gap= 0.054 Goal= None Shift= 0.000 + RMSDP=1.24D-08 MaxDP=3.04D-07 DE=-7.31D-11 OVMax= 3.16D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.932235174938876 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.67D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.932235174938876 IErMin= 4 ErrMin= 6.67D-08 + ErrMax= 6.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-14 BMatP= 4.78D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.594D-03-0.313D-01 0.565D+00 0.465D+00 + Coeff: 0.594D-03-0.313D-01 0.565D+00 0.465D+00 + Gap= 0.054 Goal= None Shift= 0.000 + Gap= 0.054 Goal= None Shift= 0.000 + RMSDP=9.00D-09 MaxDP=1.90D-07 DE=-6.77D-14 OVMax= 1.15D-06 + + SCF Done: E(UB3LYP) = -0.932235174939 A.U. after 6 cycles + NFock= 6 Conv=0.90D-08 -V/T= 2.1495 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.110028666586D-01 PE=-2.161490595689D+00 EE= 2.502597894596D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:30:54 2021, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12390997D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.53817605D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12390997D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.53817605D-01 + + Leave Link 801 at Tue Jan 19 19:30:54 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 809553 trying DSYEV. + Excitation Energies [eV] at current iteration: + Root 1 : -1.657094390091434 + Root 2 : 2.846312057419172 + Root 3 : 9.718270621983823 + Root 4 : 10.714666528990560 + Root 5 : 11.535796174212820 + Root 6 : 12.035304576006770 + Root 7 : 13.113368919290150 + Root 8 : 14.376316040559030 + Root 9 : 14.376316040567880 + Root 10 : 14.826383964936590 + Root 11 : 15.017849122146180 + Root 12 : 15.017849178647640 + Root 13 : 16.017158445021630 + Root 14 : 16.017158445041430 + Root 15 : 16.429057106166060 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001221991986850 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001618729727862 + Root 7 not converged, maximum delta is 0.001492341568862 + Root 8 not converged, maximum delta is 0.303513000813002 + Root 9 not converged, maximum delta is 0.303513000812888 + Root 10 not converged, maximum delta is 0.001373201965310 + Root 11 not converged, maximum delta is 0.210483352562108 + Root 12 not converged, maximum delta is 0.210484468374705 + Root 13 not converged, maximum delta is 0.015066988161638 + Root 14 not converged, maximum delta is 0.015066988161988 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.657104717389878 Change is -0.000010327298444 + Root 2 : 2.846221383962432 Change is -0.000090673456740 + Root 3 : 9.718192880051900 Change is -0.000077741931922 + Root 4 : 10.714436550553670 Change is -0.000229978436889 + Root 5 : 11.535705011114210 Change is -0.000091163098614 + Root 6 : 12.035025323439880 Change is -0.000279252566892 + Root 7 : 13.113028273904990 Change is -0.000340645385160 + Root 8 : 14.376243007286960 Change is -0.000073033272070 + Root 9 : 14.376243007292910 Change is -0.000073033274967 + Root 10 : 14.825953104579300 Change is -0.000430860357293 + Root 11 : 15.017762393787870 Change is -0.000086728358315 + Root 12 : 15.017762412619330 Change is -0.000086766028309 + Root 13 : 16.017122452979110 Change is -0.000035992042528 + Root 14 : 16.017122453029430 Change is -0.000035992012000 + Root 15 : 16.429006169434600 Change is -0.000050936731461 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 0.307472907434749 + Root 9 not converged, maximum delta is 0.307472907441677 + Root 10 has converged. + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.261197746949038 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.261197317532485 + Root 13 not converged, maximum delta is 0.043541271344264 + Root 14 not converged, maximum delta is 0.043541270922372 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.657099942101512 Change is 0.000004775288366 + Root 2 : 2.846221378177333 Change is -0.000000005785098 + Root 3 : 9.718192861778620 Change is -0.000000018273280 + Root 4 : 10.714436441513220 Change is -0.000000109040450 + Root 5 : 11.535704997670210 Change is -0.000000013444001 + Root 6 : 12.035025265530250 Change is -0.000000057909634 + Root 7 : 13.113027742542100 Change is -0.000000531362886 + Root 8 : 14.376242873206020 Change is -0.000000134080942 + Root 9 : 14.376242873214720 Change is -0.000000134078193 + Root 10 : 14.825953033716270 Change is -0.000000070863036 + Root 11 : 15.017762331428320 Change is -0.000000081191010 + Root 12 : 15.017762331480410 Change is -0.000000062307452 + Root 13 : 16.017122378718420 Change is -0.000000074260686 + Root 14 : 16.017122382454040 Change is -0.000000070575391 + Root 15 : 16.429006148820910 Change is -0.000000020613688 + Iteration 4 Dimension 82 NMult 80 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 0.093218013093991 + Root 9 not converged, maximum delta is 0.093218013100843 + Root 10 has converged. + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.370206102639975 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.370206590281992 + Root 13 not converged, maximum delta is 0.090355110997102 + Root 14 not converged, maximum delta is 0.090355110579084 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.657099942100322 Change is 0.000000000001191 + Root 2 : 2.846221378177073 Change is -0.000000000000260 + Root 3 : 9.718192861778588 Change is -0.000000000000033 + Root 4 : 10.714436441513180 Change is -0.000000000000038 + Root 5 : 11.535704997670210 Change is 0.000000000000000 + Root 6 : 12.035025265530310 Change is 0.000000000000062 + Root 7 : 13.113027742542120 Change is 0.000000000000018 + Root 8 : 14.376242873205920 Change is -0.000000000000103 + Root 9 : 14.376242873214850 Change is 0.000000000000130 + Root 10 : 14.825953033716230 Change is -0.000000000000039 + Root 11 : 15.017762331417520 Change is -0.000000000062890 + Root 12 : 15.017762331423330 Change is -0.000000000004994 + Root 13 : 16.017122378718190 Change is -0.000000000000227 + Root 14 : 16.017122378730670 Change is -0.000000003723370 + Root 15 : 16.429006140875900 Change is -0.000000007945008 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.332 Y2= 0.332 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= 1.829 Y2= 0.829 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= 1.002 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= 4 X2= 1.009 Y2= 0.009 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= 1.002 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= 6 X2= 1.029 Y2= 0.029 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= 7 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= 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= 2.000 S2= 2.000 + 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 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= 2.000 S2= 2.000 + ExtSpn: IState= 12 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.9222 3.6948 0.2576 + 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 -0.5523 0.3051 0.0900 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -1.3487 -0.4141 0.0000 1.9904 0.7810 + 14 0.4141 -1.3487 0.0000 1.9904 0.7810 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1920 0.0369 0.2350 + 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 0.2009 0.0404 0.0608 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.6079 0.1866 0.0000 0.4043 0.4579 + 14 -0.1866 0.6079 0.0000 0.4043 0.4579 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 -0.5554 1.8092 0.0000 + 14 -1.8092 -0.5554 0.0000 + 15 0.3158 -1.7729 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 -1.1430 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 -0.7457 -0.7457 0.1885 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.1960 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.2508 -0.2508 -3.6280 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 1.8092 0.5554 + 14 0.0000 0.0000 0.0000 0.0000 -0.5554 1.8092 + 15 0.0000 0.0000 0.0000 0.0000 -1.9188 -0.3418 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0001 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 -529.7515 529.7516 0.0000 0.0000 + 14 529.7516 -529.7516 0.0000 0.0000 + 15 -0.0004 0.0004 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 -0.3691 0.3691 0.2461 + 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 -0.1110 0.1110 0.0740 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.8198 -0.0773 0.0000 0.8971 0.5981 + 14 -0.0773 -0.8198 0.0000 0.8971 0.5981 + 15 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: 3.000-?Sym -1.6571 eV -748.20 nm f=-0.0000 =2.000 + 1A -> 2A -0.81443 + 1B -> 2B 0.81443 + 1A <- 2A 0.40606 + 1B <- 2B -0.40606 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.993132479927 + 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 2.8462 eV 435.61 nm f=0.2576 =0.000 + 1A -> 2A 0.95420 + 1B -> 2B 0.95420 + 1A <- 2A -0.64214 + 1B <- 2B -0.64214 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.7182 eV 127.58 nm f=0.0000 =2.000 + 1A -> 3A -0.70511 + 1B -> 3B 0.70511 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.7144 eV 115.72 nm f=0.0000 =2.000 + 1A -> 4A -0.70538 + 1B -> 4B 0.70538 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.5357 eV 107.48 nm f=0.0000 =0.000 + 1A -> 3A 0.70724 + 1B -> 3B 0.70724 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.0350 eV 103.02 nm f=0.0900 =0.000 + 1A -> 2A 0.12524 + 1A -> 4A 0.70610 + 1B -> 2B 0.12524 + 1B -> 4B 0.70610 + 1A <- 2A -0.11888 + 1B <- 2B -0.11888 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.1130 eV 94.55 nm f=0.0000 =2.000 + 1A -> 5A 0.70538 + 1B -> 5B -0.70538 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3762 eV 86.24 nm f=0.0000 =2.000 + 1A -> 6A 0.69859 + 1A -> 7A 0.11110 + 1B -> 6B -0.38286 + 1B -> 7B -0.59481 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3762 eV 86.24 nm f=0.0000 =2.000 + 1A -> 6A 0.11110 + 1A -> 7A -0.69859 + 1B -> 6B 0.59481 + 1B -> 7B -0.38286 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.8260 eV 83.63 nm f=0.0000 =0.000 + 1A -> 5A -0.70699 + 1B -> 5B -0.70699 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 15.0178 eV 82.56 nm f=0.0000 =2.000 + 1A -> 8A -0.23046 + 1A -> 9A -0.66875 + 1B -> 8B 0.22897 + 1B -> 9B 0.66927 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.0178 eV 82.56 nm f=0.0000 =2.000 + 1A -> 8A -0.66875 + 1A -> 9A 0.23046 + 1B -> 8B 0.66927 + 1B -> 9B -0.22897 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 16.0171 eV 77.41 nm f=0.7810 =0.000 + 1A -> 6A -0.67777 + 1A -> 7A -0.20192 + 1B -> 6B -0.45761 + 1B -> 7B -0.53920 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0171 eV 77.41 nm f=0.7810 =0.000 + 1A -> 6A 0.20192 + 1A -> 7A -0.67777 + 1B -> 6B -0.53920 + 1B -> 7B 0.45761 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.4290 eV 75.47 nm f=0.0000 =0.000 + 1A -> 8A -0.43253 + 1A -> 9A -0.55942 + 1B -> 8B -0.43128 + 1B -> 9B -0.56039 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:31:02 2021, MaxMem= 33554432 cpu: 6.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 54 6.047124 + Leave Link 108 at Tue Jan 19 19:31:02 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 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 Tue Jan 19 19:31:02 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 0.1653678777 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:31:02 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= 1.78D-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 Tue Jan 19 19:31:02 2021, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:31:02 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:31:02 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:31:03 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 R1 and R2 ints in memory in canonical form, NReq=8160320. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.930747879116183 + DIIS: error= 1.95D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.930747879116183 IErMin= 1 ErrMin= 1.95D-04 + ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 1.77D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.320 Goal= None Shift= 0.000 + Gap= 1.320 Goal= None Shift= 0.000 + RMSDP=1.93D-05 MaxDP=4.29D-04 OVMax= 7.99D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.930748578450209 Delta-E= -0.000000699334 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.930748578450209 IErMin= 2 ErrMin= 2.63D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 1.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.418D-01 0.958D+00 + Coeff: 0.418D-01 0.958D+00 + Gap= 0.052 Goal= None Shift= 0.000 + Gap= 0.052 Goal= None Shift= 0.000 + RMSDP=1.94D-06 MaxDP=5.54D-05 DE=-6.99D-07 OVMax= 1.38D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.930751000945234 Delta-E= -0.000002422495 Rises=F Damp=F + DIIS: error= 1.50D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.930751000945234 IErMin= 1 ErrMin= 1.50D-04 + ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-07 BMatP= 6.90D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.052 Goal= None Shift= 0.000 + Gap= 0.052 Goal= None Shift= 0.000 + RMSDP=1.94D-06 MaxDP=5.54D-05 DE=-2.42D-06 OVMax= 1.23D-03 + + Cycle 4 Pass 1 IDiag 1: + E=-0.930749500816622 Delta-E= 0.000001500129 Rises=F Damp=F + DIIS: error= 3.44D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin=-0.930751000945234 IErMin= 1 ErrMin= 1.50D-04 + ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 6.90D-07 + IDIUse=3 WtCom= 3.50D-01 WtEn= 6.50D-01 + Coeff-Com: 0.730D+00 0.270D+00 + Coeff-En: 0.940D+00 0.596D-01 + Coeff: 0.867D+00 0.133D+00 + Gap= 0.052 Goal= None Shift= 0.000 + Gap= 0.052 Goal= None Shift= 0.000 + RMSDP=1.39D-05 MaxDP=2.90D-04 DE= 1.50D-06 OVMax= 1.77D-03 + + Cycle 5 Pass 1 IDiag 1: + E=-0.930750547297891 Delta-E= -0.000001046481 Rises=F Damp=F + DIIS: error= 1.98D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin=-0.930751000945234 IErMin= 1 ErrMin= 1.50D-04 + ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-07 BMatP= 6.90D-07 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.222D-01 0.371D+00 0.651D+00 + Coeff-En: 0.000D+00 0.352D+00 0.648D+00 + Coeff: -0.222D-01 0.371D+00 0.651D+00 + Gap= 0.052 Goal= None Shift= 0.000 + Gap= 0.052 Goal= None Shift= 0.000 + RMSDP=5.07D-06 MaxDP=1.09D-04 DE=-1.05D-06 OVMax= 6.48D-04 + + Cycle 6 Pass 1 IDiag 1: + E=-0.930751061494314 Delta-E= -0.000000514196 Rises=F Damp=F + DIIS: error= 4.85D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.930751061494314 IErMin= 4 ErrMin= 4.85D-07 + ErrMax= 4.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-12 BMatP= 6.90D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D-03-0.109D-01-0.190D-01 0.103D+01 + Coeff: 0.468D-03-0.109D-01-0.190D-01 0.103D+01 + Gap= 0.052 Goal= None Shift= 0.000 + Gap= 0.052 Goal= None Shift= 0.000 + RMSDP=1.41D-07 MaxDP=3.00D-06 DE=-5.14D-07 OVMax= 1.81D-05 + + Cycle 7 Pass 1 IDiag 1: + E=-0.930751061671562 Delta-E= -0.000000000177 Rises=F Damp=F + DIIS: error= 1.99D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.930751061671562 IErMin= 4 ErrMin= 4.85D-07 + ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-11 BMatP= 4.59D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-02-0.231D-01-0.402D-01 0.137D+01-0.311D+00 + Coeff: 0.113D-02-0.231D-01-0.402D-01 0.137D+01-0.311D+00 + Gap= 0.052 Goal= None Shift= 0.000 + Gap= 0.052 Goal= None Shift= 0.000 + RMSDP=1.82D-07 MaxDP=3.74D-06 DE=-1.77D-10 OVMax= 2.32D-05 + + Cycle 8 Pass 1 IDiag 1: + E=-0.930751061484523 Delta-E= 0.000000000187 Rises=F Damp=F + DIIS: error= 1.27D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin=-0.930751061671562 IErMin= 6 ErrMin= 1.27D-08 + ErrMax= 1.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-15 BMatP= 4.59D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.550D-04 0.119D-02 0.207D-02-0.782D-01 0.111D-01 0.106D+01 + Coeff: -0.550D-04 0.119D-02 0.207D-02-0.782D-01 0.111D-01 0.106D+01 + Gap= 0.052 Goal= None Shift= 0.000 + Gap= 0.052 Goal= None Shift= 0.000 + RMSDP=1.17D-09 MaxDP=2.85D-08 DE= 1.87D-10 OVMax= 1.48D-07 + + SCF Done: E(UB3LYP) = -0.930751061485 A.U. after 8 cycles + NFock= 8 Conv=0.12D-08 -V/T= 2.1444 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.133069785105D-01 PE=-2.157073991255D+00 EE= 2.476480735760D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:31:04 2021, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12391633D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.52020185D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12391633D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.52020185D-01 + + Leave Link 801 at Tue Jan 19 19:31:04 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 11 was old state 12 + New state 12 was old state 11 + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -1.610974722152833 + Root 2 : 2.759745300108440 + Root 3 : 9.665784052393999 + Root 4 : 10.698951441660230 + Root 5 : 11.480539993786830 + Root 6 : 12.021836822257860 + Root 7 : 13.209638509456440 + Root 8 : 14.393438176990610 + Root 9 : 14.393438177001070 + Root 10 : 14.913149729478690 + Root 11 : 14.966005390358640 + Root 12 : 14.966006099071500 + Root 13 : 16.029092846639750 + Root 14 : 16.029092846768320 + Root 15 : 16.380657112971350 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001240104139262 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001522478167021 + Root 7 not converged, maximum delta is 0.001479269148659 + Root 8 not converged, maximum delta is 0.065096290702361 + Root 9 not converged, maximum delta is 0.065096290708039 + Root 10 not converged, maximum delta is 0.001433416199191 + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.093490622334203 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.093503066378069 + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.376118147646294 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.376118147636264 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.610985493836892 Change is -0.000010771684060 + Root 2 : 2.759662288589946 Change is -0.000083011518494 + Root 3 : 9.665706093942855 Change is -0.000077958451143 + Root 4 : 10.698724287714590 Change is -0.000227153945634 + Root 5 : 11.480453746677040 Change is -0.000086247109795 + Root 6 : 12.021570537735930 Change is -0.000266284521935 + Root 7 : 13.209263861650410 Change is -0.000374647806036 + Root 8 : 14.393397439669810 Change is -0.000040737320798 + Root 9 : 14.393397439675870 Change is -0.000040737325200 + Root 10 : 14.912729657273560 Change is -0.000420072205132 + Root 11 : 14.965879873253520 Change is -0.000126225817984 + Root 12 : 14.965880064418220 Change is -0.000125325940418 + Root 13 : 16.029015103142080 Change is -0.000077743626240 + Root 14 : 16.029015103157580 Change is -0.000077743482165 + Root 15 : 16.380592574676830 Change is -0.000064538294518 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 0.033814117422191 + Root 9 not converged, maximum delta is 0.033814117421740 + Root 10 has converged. + New state 11 was old state 12 + Root 11 not converged, maximum delta is 0.255873140820073 + New state 12 was old state 11 + Root 12 not converged, maximum delta is 0.255830785490885 + Root 13 not converged, maximum delta is 0.433660613150209 + Root 14 not converged, maximum delta is 0.433660613150191 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.610980900828249 Change is 0.000004593008643 + Root 2 : 2.759662284121540 Change is -0.000000004468406 + Root 3 : 9.665706035946101 Change is -0.000000057996755 + Root 4 : 10.698724182238780 Change is -0.000000105475814 + Root 5 : 11.480453721333420 Change is -0.000000025343615 + Root 6 : 12.021570486182120 Change is -0.000000051553807 + Root 7 : 13.209263710317310 Change is -0.000000151333091 + Root 8 : 14.393397318634950 Change is -0.000000121034857 + Root 9 : 14.393397318640140 Change is -0.000000121035733 + Root 10 : 14.912729485760310 Change is -0.000000171513250 + Root 11 : 14.965879580864940 Change is -0.000000483553283 + Root 12 : 14.965879720537040 Change is -0.000000152716482 + Root 13 : 16.029014934851690 Change is -0.000000168290387 + Root 14 : 16.029014934854080 Change is -0.000000168303502 + Root 15 : 16.380592539998980 Change is -0.000000034677853 + Iteration 4 Dimension 82 NMult 80 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 0.267932474428894 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.267932474428965 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.041413406274461 + Root 12 not converged, maximum delta is 0.041433480122374 + Root 13 not converged, maximum delta is 0.450251652217569 + Root 14 not converged, maximum delta is 0.450251652217546 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.610980900827867 Change is 0.000000000000383 + Root 2 : 2.759662284123178 Change is 0.000000000001638 + Root 3 : 9.665706035946144 Change is 0.000000000000042 + Root 4 : 10.698724182238870 Change is 0.000000000000092 + Root 5 : 11.480453721333380 Change is -0.000000000000036 + Root 6 : 12.021570486182270 Change is 0.000000000000151 + Root 7 : 13.209263710317300 Change is -0.000000000000014 + Root 8 : 14.393397318637260 Change is -0.000000000002873 + Root 9 : 14.393397318637400 Change is 0.000000000002444 + Root 10 : 14.912729485760240 Change is -0.000000000000066 + Root 11 : 14.965879579941300 Change is -0.000000000923644 + Root 12 : 14.965879580713970 Change is -0.000000139823073 + Root 13 : 16.029014934844850 Change is -0.000000000006843 + Root 14 : 16.029014934860740 Change is 0.000000000006661 + Root 15 : 16.380592467259880 Change is -0.000000072739094 + Iteration 5 Dimension 83 NMult 82 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 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.483112916234636 + Root 9 not converged, maximum delta is 0.483112916234527 + Root 10 has converged. + Root 11 not converged, maximum delta is 0.376740871716146 + Root 12 not converged, maximum delta is 0.376740547309949 + Root 13 not converged, maximum delta is 0.439626098480060 + Root 14 not converged, maximum delta is 0.439626098480056 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.610980900824371 Change is 0.000000000003496 + Root 2 : 2.759662284122493 Change is -0.000000000000685 + Root 3 : 9.665706035946299 Change is 0.000000000000154 + Root 4 : 10.698724182238870 Change is 0.000000000000000 + Root 5 : 11.480453721333530 Change is 0.000000000000144 + Root 6 : 12.021570486182260 Change is -0.000000000000014 + Root 7 : 13.209263710317350 Change is 0.000000000000050 + Root 8 : 14.393397318633710 Change is -0.000000000003553 + Root 9 : 14.393397318640950 Change is 0.000000000003553 + Root 10 : 14.912729485760240 Change is -0.000000000000003 + Root 11 : 14.965879579924460 Change is -0.000000000016839 + Root 12 : 14.965879579971030 Change is -0.000000000742939 + Root 13 : 16.029014934850580 Change is 0.000000000005734 + Root 14 : 16.029014934854930 Change is -0.000000000005816 + Root 15 : 16.380592461658130 Change is -0.000000005601747 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.357 Y2= 0.357 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= 2 X2= 1.873 Y2= 0.873 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= 1.002 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= 4 X2= 1.009 Y2= 0.009 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= 1.002 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= 6 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= 0.000 S2= 0.000 + ExtSpn: IState= 7 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= 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= 2.000 S2= 2.000 + 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 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= 12 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= 2.000 S2= 2.000 + ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.9161 3.6714 0.2482 + 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 -0.5579 0.3112 0.0917 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -1.2470 0.6582 0.0000 1.9883 0.7808 + 14 -0.6582 -1.2470 0.0000 1.9883 0.7808 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1850 0.0342 0.2251 + 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 0.2021 0.0408 0.0616 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.5624 -0.2969 0.0000 0.4045 0.4578 + 14 0.2969 0.5624 0.0000 0.4045 0.4578 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.8976 1.7006 0.0000 + 14 -1.7006 0.8976 0.0000 + 15 0.3212 -1.8068 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 -1.1190 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 -0.7391 -0.7391 0.2189 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2219 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.2524 -0.2524 -3.6987 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 1.7006 -0.8976 + 14 0.0000 0.0000 0.0000 0.0000 0.8976 1.7006 + 15 0.0000 0.0000 0.0000 0.0000 -1.9437 -0.3455 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 791.5694 -791.5694 0.0000 0.0000 + 14 -791.5694 791.5694 0.0000 0.0000 + 15 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 -0.3545 0.3545 0.2364 + 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 -0.1127 0.1127 0.0752 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.7014 -0.1954 0.0000 0.8968 0.5979 + 14 -0.1954 -0.7014 0.0000 0.8968 0.5979 + 15 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: 3.000-?Sym -1.6110 eV -769.62 nm f=-0.0000 =2.000 + 1A -> 2A -0.82229 + 1B -> 2B 0.82229 + 1A <- 2A 0.42151 + 1B <- 2B -0.42151 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.989953522818 + 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 2.7597 eV 449.27 nm f=0.2482 =0.000 + 1A -> 2A 0.96575 + 1B -> 2B 0.96575 + 1A <- 2A -0.65909 + 1B <- 2B -0.65909 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.6657 eV 128.27 nm f=0.0000 =2.000 + 1A -> 3A -0.70550 + 1B -> 3B 0.70550 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.6987 eV 115.89 nm f=0.0000 =2.000 + 1A -> 4A -0.70545 + 1B -> 4B 0.70545 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.4805 eV 108.00 nm f=0.0000 =0.000 + 1A -> 3A 0.70725 + 1B -> 3B 0.70725 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.0216 eV 103.13 nm f=0.0917 =0.000 + 1A -> 2A 0.12526 + 1A -> 4A 0.70618 + 1B -> 2B 0.12526 + 1B -> 4B 0.70618 + 1A <- 2A -0.11944 + 1B <- 2B -0.11944 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.2093 eV 93.86 nm f=0.0000 =2.000 + 1A -> 5A 0.70574 + 1B -> 5B -0.70574 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3934 eV 86.14 nm f=0.0000 =2.000 + 1A -> 6A -0.22462 + 1A -> 7A 0.67076 + 1B -> 6B -0.70707 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3934 eV 86.14 nm f=0.0000 =2.000 + 1A -> 6A -0.67076 + 1A -> 7A -0.22462 + 1B -> 7B 0.70707 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.9127 eV 83.14 nm f=0.0000 =0.000 + 1A -> 5A -0.70699 + 1B -> 5B -0.70699 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.9659 eV 82.84 nm f=0.0000 =2.000 + 1A -> 8A 0.70388 + 1B -> 8B -0.56424 + 1B -> 9B 0.42658 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 14.9659 eV 82.84 nm f=0.0000 =2.000 + 1A -> 9A -0.70388 + 1B -> 8B 0.42658 + 1B -> 9B 0.56424 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 16.0290 eV 77.35 nm f=0.7808 =0.000 + 1A -> 6A 0.64012 + 1A -> 7A -0.30063 + 1B -> 6B -0.50297 + 1B -> 7B 0.49715 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0290 eV 77.35 nm f=0.7808 =0.000 + 1A -> 6A -0.30063 + 1A -> 7A -0.64012 + 1B -> 6B -0.49715 + 1B -> 7B -0.50297 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.3806 eV 75.69 nm f=0.0000 =0.000 + 1A -> 9A -0.70458 + 1B -> 8B -0.52252 + 1B -> 9B -0.47645 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:31:12 2021, MaxMem= 33554432 cpu: 6.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 55 6.141610 + Leave Link 108 at Tue Jan 19 19:31:12 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 Tue Jan 19 19:31:12 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:31:12 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 Tue Jan 19 19:31:12 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:31:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:31:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:31:13 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 R1 and R2 ints in memory in canonical form, NReq=8160320. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.929346238422821 + DIIS: error= 1.79D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.929346238422821 IErMin= 1 ErrMin= 1.79D-04 + ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 1.68D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.314 Goal= None Shift= 0.000 + Gap= 1.314 Goal= None Shift= 0.000 + RMSDP=2.18D-05 MaxDP=3.89D-04 OVMax= 7.46D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.929346870190406 Delta-E= -0.000000631768 Rises=F Damp=F + DIIS: error= 2.49D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.929346870190406 IErMin= 2 ErrMin= 2.49D-05 + ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 1.68D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.350D-01 0.965D+00 + Coeff: 0.350D-01 0.965D+00 + Gap= 0.050 Goal= None Shift= 0.000 + Gap= 0.050 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=3.51D-05 DE=-6.32D-07 OVMax= 7.31D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.929346662786483 Delta-E= 0.000000207404 Rises=F Damp=F + DIIS: error= 1.08D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.929346662786483 IErMin= 1 ErrMin= 1.08D-04 + ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-07 BMatP= 6.08D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.050 Goal= None Shift= 0.000 + Gap= 0.050 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=3.51D-05 DE= 2.07D-07 OVMax= 1.36D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.929346730642184 Delta-E= -0.000000067856 Rises=F Damp=F + DIIS: error= 3.25D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.929346730642184 IErMin= 2 ErrMin= 3.25D-06 + ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-10 BMatP= 6.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D-01 0.103D+01 + Coeff: -0.285D-01 0.103D+01 + Gap= 0.050 Goal= None Shift= 0.000 + Gap= 0.050 Goal= None Shift= 0.000 + RMSDP=5.96D-07 MaxDP=8.23D-06 DE=-6.79D-08 OVMax= 5.79D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.929346730775401 Delta-E= -0.000000000133 Rises=F Damp=F + DIIS: error= 9.14D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.929346730775401 IErMin= 3 ErrMin= 9.14D-08 + ErrMax= 9.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-13 BMatP= 7.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.748D-03-0.381D-01 0.104D+01 + Coeff: 0.748D-03-0.381D-01 0.104D+01 + Gap= 0.050 Goal= None Shift= 0.000 + Gap= 0.050 Goal= None Shift= 0.000 + RMSDP=1.45D-08 MaxDP=3.15D-07 DE=-1.33D-10 OVMax= 5.25D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.929346730775364 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.22D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.929346730775401 IErMin= 3 ErrMin= 9.14D-08 + ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 6.56D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.438D-03-0.221D-01 0.593D+00 0.429D+00 + Coeff: 0.438D-03-0.221D-01 0.593D+00 0.429D+00 + Gap= 0.050 Goal= None Shift= 0.000 + Gap= 0.050 Goal= None Shift= 0.000 + RMSDP=1.60D-08 MaxDP=3.48D-07 DE= 3.66D-14 OVMax= 2.08D-06 + + Cycle 7 Pass 1 IDiag 1: + E=-0.929346730772149 Delta-E= 0.000000000003 Rises=F Damp=F + DIIS: error= 5.14D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 3 EnMin=-0.929346730775401 IErMin= 3 ErrMin= 9.14D-08 + ErrMax= 5.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-12 BMatP= 2.65D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.431D-04-0.184D-02 0.315D-01 0.786D+00 0.184D+00 + Coeff: 0.431D-04-0.184D-02 0.315D-01 0.786D+00 0.184D+00 + Gap= 0.050 Goal= None Shift= 0.000 + Gap= 0.050 Goal= None Shift= 0.000 + RMSDP=1.30D-08 MaxDP=2.92D-07 DE= 3.22D-12 OVMax= 1.73D-06 + + Cycle 8 Pass 1 IDiag 1: + E=-0.929346730775556 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.18D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.929346730775556 IErMin= 6 ErrMin= 1.18D-08 + ErrMax= 1.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-15 BMatP= 2.65D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-04-0.127D-02 0.215D-01 0.564D+00 0.132D+00 0.284D+00 + Coeff: 0.300D-04-0.127D-02 0.215D-01 0.564D+00 0.132D+00 0.284D+00 + Gap= 0.050 Goal= None Shift= 0.000 + Gap= 0.050 Goal= None Shift= 0.000 + RMSDP=9.98D-10 MaxDP=2.10D-08 DE=-3.41D-12 OVMax= 1.28D-07 + + SCF Done: E(UB3LYP) = -0.929346730776 A.U. after 8 cycles + NFock= 8 Conv=0.10D-08 -V/T= 2.1395 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.155673642923D-01 PE=-2.152862328454D+00 EE= 2.451244768969D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:31:14 2021, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12390408D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.50317287D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12390408D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.50317287D-01 + + Leave Link 801 at Tue Jan 19 19:31:14 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 10 was old state 11 + New state 11 was old state 12 + New state 12 was old state 10 + New state 13 was old state 14 + New state 14 was old state 13 + Excitation Energies [eV] at current iteration: + Root 1 : -1.565666786915912 + Root 2 : 2.675621408941380 + Root 3 : 9.616624589499622 + Root 4 : 10.684415911071390 + Root 5 : 11.426559756663890 + Root 6 : 12.009993901942940 + Root 7 : 13.308092758390690 + Root 8 : 14.408745478241960 + Root 9 : 14.408745478249450 + Root 10 : 14.918005483470430 + Root 11 : 14.918006580112330 + Root 12 : 15.004974422815730 + Root 13 : 16.039611675796480 + Root 14 : 16.039611675812290 + Root 15 : 16.336084824564330 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001249804934935 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001247201901498 + Root 7 not converged, maximum delta is 0.001418953181561 + Root 8 not converged, maximum delta is 0.295736426534999 + Root 9 not converged, maximum delta is 0.295736426534856 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.340448286757446 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.340457832349098 + Root 12 not converged, maximum delta is 0.001444640952465 + Root 13 not converged, maximum delta is 0.133147753926306 + Root 14 not converged, maximum delta is 0.133147753926281 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.565679289914100 Change is -0.000012502998188 + Root 2 : 2.675544114952325 Change is -0.000077293989055 + Root 3 : 9.616546993307352 Change is -0.000077596192269 + Root 4 : 10.684193763041530 Change is -0.000222148029864 + Root 5 : 11.426478512111240 Change is -0.000081244552645 + Root 6 : 12.009800110245010 Change is -0.000193791697929 + Root 7 : 13.307711034625660 Change is -0.000381723765032 + Root 8 : 14.408672515023990 Change is -0.000072963217974 + Root 9 : 14.408672515028930 Change is -0.000072963220515 + Root 10 : 14.917875877660260 Change is -0.000130702452069 + Root 11 : 14.917875899664340 Change is -0.000129583806094 + Root 12 : 15.004559096749260 Change is -0.000415326066466 + Root 13 : 16.039534865732050 Change is -0.000076810064418 + Root 14 : 16.039534865746540 Change is -0.000076810065750 + Root 15 : 16.336033560695860 Change is -0.000051263868475 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 0.095862694671186 + Root 9 not converged, maximum delta is 0.095862694671210 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.319083671252853 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.319070140288010 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.205671474643823 + Root 14 not converged, maximum delta is 0.205671474643781 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.565675206156409 Change is 0.000004083757691 + Root 2 : 2.675544110845889 Change is -0.000000004106436 + Root 3 : 9.616546918524932 Change is -0.000000074782420 + Root 4 : 10.684193659827060 Change is -0.000000103214465 + Root 5 : 11.426478470651800 Change is -0.000000041459448 + Root 6 : 12.009799878380140 Change is -0.000000231864876 + Root 7 : 13.307710884940300 Change is -0.000000149685365 + Root 8 : 14.408672413755400 Change is -0.000000101268585 + Root 9 : 14.408672413762360 Change is -0.000000101266576 + Root 10 : 14.917875678475430 Change is -0.000000221188908 + Root 11 : 14.917875736970910 Change is -0.000000140689355 + Root 12 : 15.004558682320710 Change is -0.000000414428556 + Root 13 : 16.039534790187370 Change is -0.000000075544686 + Root 14 : 16.039534790202070 Change is -0.000000075544469 + Root 15 : 16.336033514023850 Change is -0.000000046672010 + Iteration 4 Dimension 82 NMult 80 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 0.206683884542698 + Root 9 not converged, maximum delta is 0.206683884542661 + Root 10 not converged, maximum delta is 0.153904009831886 + Root 11 not converged, maximum delta is 0.153901642239257 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.061582460646769 + Root 14 not converged, maximum delta is 0.061582460646621 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.565675206156094 Change is 0.000000000000315 + Root 2 : 2.675544110845889 Change is 0.000000000000000 + Root 3 : 9.616546918524907 Change is -0.000000000000026 + Root 4 : 10.684193659827040 Change is -0.000000000000023 + Root 5 : 11.426478470651790 Change is -0.000000000000008 + Root 6 : 12.009799878380150 Change is 0.000000000000014 + Root 7 : 13.307710884940390 Change is 0.000000000000094 + Root 8 : 14.408672413755000 Change is -0.000000000000405 + Root 9 : 14.408672413762780 Change is 0.000000000000423 + Root 10 : 14.917875677403820 Change is -0.000000001071610 + Root 11 : 14.917875677502720 Change is -0.000000059468187 + Root 12 : 15.004558682320550 Change is -0.000000000000154 + Root 13 : 16.039534790187740 Change is 0.000000000000372 + Root 14 : 16.039534790202150 Change is 0.000000000000082 + Root 15 : 16.336033368279600 Change is -0.000000145744244 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.384 Y2= 0.384 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= 1.919 Y2= 0.919 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= 1.002 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= 4 X2= 1.009 Y2= 0.009 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= 1.002 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= 1.030 Y2= 0.030 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= 7 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= 8 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= 9 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= 2.000 S2= 2.000 + 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= 2.000 S2= 2.000 + ExtSpn: IState= 11 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= 12 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= 0.000 S2= 0.000 + ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.9096 3.6466 0.2390 + 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 -0.5627 0.3167 0.0932 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -1.3913 -0.2248 0.0000 1.9863 0.7805 + 14 0.2248 -1.3913 0.0000 1.9863 0.7805 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1782 0.0318 0.2154 + 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 0.2030 0.0412 0.0622 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.6280 0.1015 0.0000 0.4046 0.4576 + 14 -0.1015 0.6280 0.0000 0.4046 0.4576 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 -0.3116 1.9283 0.0000 + 14 -1.9283 -0.3116 0.0000 + 15 0.3281 -1.8404 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 -1.0946 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 -0.7336 -0.7336 0.2422 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2465 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 -0.2521 -0.2521 -3.7703 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 1.9283 0.3116 + 14 0.0000 0.0000 0.0000 0.0000 -0.3116 1.9283 + 15 0.0000 0.0000 0.0000 0.0000 -1.9686 -0.3509 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 -306.6122 306.6122 0.0000 0.0000 + 14 306.6122 -306.6122 0.0000 0.0000 + 15 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 -0.3404 0.3404 0.2269 + 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 -0.1142 0.1142 0.0761 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.8737 -0.0228 0.0000 0.8965 0.5977 + 14 -0.0228 -0.8737 0.0000 0.8965 0.5977 + 15 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: 3.000-?Sym -1.5657 eV -791.89 nm f=-0.0000 =2.000 + 1A -> 2A -0.83038 + 1B -> 2B 0.83038 + 1A <- 2A 0.43700 + 1B <- 2B -0.43700 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.986884238393 + 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 2.6755 eV 463.40 nm f=0.2390 =0.000 + 1A -> 2A 0.97759 + 1B -> 2B 0.97759 + 1A <- 2A -0.67624 + 1B <- 2B -0.67624 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.6165 eV 128.93 nm f=0.0000 =2.000 + 1A -> 3A -0.70582 + 1B -> 3B 0.70582 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.6842 eV 116.04 nm f=0.0000 =2.000 + 1A -> 4A -0.70551 + 1B -> 4B 0.70551 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.4265 eV 108.51 nm f=0.0000 =0.000 + 1A -> 3A 0.70727 + 1B -> 3B 0.70727 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.0098 eV 103.24 nm f=0.0932 =0.000 + 1A -> 2A 0.12533 + 1A -> 4A 0.70625 + 1B -> 2B 0.12533 + 1B -> 4B 0.70625 + 1A <- 2A -0.12001 + 1B <- 2B -0.12001 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.3077 eV 93.17 nm f=0.0000 =2.000 + 1A -> 5A 0.70604 + 1B -> 5B -0.70604 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.4087 eV 86.05 nm f=0.0000 =2.000 + 1A -> 6A -0.37269 + 1A -> 7A 0.60122 + 1B -> 6B -0.34329 + 1B -> 7B -0.61848 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.4087 eV 86.05 nm f=0.0000 =2.000 + 1A -> 6A -0.60122 + 1A -> 7A -0.37269 + 1B -> 6B 0.61848 + 1B -> 7B -0.34329 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.9179 eV 83.11 nm f=0.0000 =2.000 + 1A -> 8A 0.63698 + 1A -> 9A -0.30757 + 1B -> 8B 0.29525 + 1B -> 9B -0.64279 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.9179 eV 83.11 nm f=0.0000 =2.000 + 1A -> 8A -0.30757 + 1A -> 9A -0.63698 + 1B -> 8B 0.64279 + 1B -> 9B 0.29525 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.0046 eV 82.63 nm f=0.0000 =0.000 + 1A -> 5A -0.70699 + 1B -> 5B -0.70699 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 16.0395 eV 77.30 nm f=0.7805 =0.000 + 1A -> 6A 0.34853 + 1A -> 7A -0.61536 + 1B -> 6B -0.36741 + 1B -> 7B -0.60428 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0395 eV 77.30 nm f=0.7805 =0.000 + 1A -> 6A -0.61536 + 1A -> 7A -0.34853 + 1B -> 6B -0.60428 + 1B -> 7B 0.36741 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.3360 eV 75.90 nm f=0.0000 =0.000 + 1A -> 8A -0.52506 + 1A -> 9A -0.47366 + 1B -> 8B -0.48368 + 1B -> 9B -0.51584 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:31:22 2021, MaxMem= 33554432 cpu: 6.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 56 6.236096 + Leave Link 108 at Tue Jan 19 19:31:22 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 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 Tue Jan 19 19:31:22 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 0.1603567299 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:31:22 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 Tue Jan 19 19:31:22 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:31:22 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:31:22 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:31:22 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 R1 and R2 ints in memory in canonical form, NReq=8160293. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.928020268589667 + DIIS: error= 1.66D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.928020268589667 IErMin= 1 ErrMin= 1.66D-04 + ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 1.71D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.308 Goal= None Shift= 0.000 + Gap= 1.308 Goal= None Shift= 0.000 + RMSDP=2.56D-05 MaxDP=3.56D-04 OVMax= 6.99D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.928020848792127 Delta-E= -0.000000580202 Rises=F Damp=F + DIIS: error= 2.35D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.928020848792127 IErMin= 2 ErrMin= 2.35D-05 + ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.71D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.265D-01 0.974D+00 + Coeff: 0.265D-01 0.974D+00 + Gap= 0.049 Goal= None Shift= 0.000 + Gap= 0.049 Goal= None Shift= 0.000 + RMSDP=1.71D-06 MaxDP=3.42D-05 DE=-5.80D-07 OVMax= 6.96D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.928017840569842 Delta-E= 0.000003008222 Rises=F Damp=F + DIIS: error= 1.35D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.928017840569842 IErMin= 1 ErrMin= 1.35D-04 + ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-07 BMatP= 6.99D-07 + 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= 0.049 Goal= None Shift= 0.000 + Gap= 0.049 Goal= None Shift= 0.000 + RMSDP=1.71D-06 MaxDP=3.42D-05 DE= 3.01D-06 OVMax= 1.61D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.928017937316006 Delta-E= -0.000000096746 Rises=F Damp=F + DIIS: error= 4.04D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.928017937316006 IErMin= 2 ErrMin= 4.04D-06 + ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 6.99D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.296D-01 0.103D+01 + Coeff: -0.296D-01 0.103D+01 + Gap= 0.049 Goal= None Shift= 0.000 + Gap= 0.049 Goal= None Shift= 0.000 + RMSDP=9.80D-07 MaxDP=2.28D-05 DE=-9.67D-08 OVMax= 9.38D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.928017941395697 Delta-E= -0.000000004080 Rises=F Damp=F + DIIS: error= 1.17D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.928017941395697 IErMin= 2 ErrMin= 4.04D-06 + ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-01 0.972D+00 0.557D-01 + Coeff: -0.279D-01 0.972D+00 0.557D-01 + Gap= 0.049 Goal= None Shift= 0.000 + Gap= 0.049 Goal= None Shift= 0.000 + RMSDP=1.73D-07 MaxDP=4.35D-06 DE=-4.08D-09 OVMax= 2.65D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.928017943256207 Delta-E= -0.000000001861 Rises=F Damp=F + DIIS: error= 1.20D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.928017943256207 IErMin= 2 ErrMin= 4.04D-06 + ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 1.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.239D-01 0.829D+00 0.126D+01-0.107D+01 + Coeff: -0.239D-01 0.829D+00 0.126D+01-0.107D+01 + Gap= 0.049 Goal= None Shift= 0.000 + Gap= 0.049 Goal= None Shift= 0.000 + RMSDP=7.12D-07 MaxDP=2.07D-05 DE=-1.86D-09 OVMax= 1.26D-04 + + Cycle 7 Pass 1 IDiag 1: + E=-0.928017932800080 Delta-E= 0.000000010456 Rises=F Damp=F + DIIS: error= 2.98D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin=-0.928017943256207 IErMin= 2 ErrMin= 4.04D-06 + ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.765D-03-0.408D-01 0.539D+01-0.474D+01 0.388D+00 + Coeff: 0.765D-03-0.408D-01 0.539D+01-0.474D+01 0.388D+00 + Gap= 0.049 Goal= None Shift= 0.000 + Gap= 0.049 Goal= None Shift= 0.000 + RMSDP=8.58D-07 MaxDP=2.55D-05 DE= 1.05D-08 OVMax= 1.54D-04 + + Cycle 8 Pass 1 IDiag 1: + E=-0.928017937279017 Delta-E= -0.000000004479 Rises=F Damp=F + DIIS: error= 1.36D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 4 EnMin=-0.928017943256207 IErMin= 6 ErrMin= 1.36D-08 + ErrMax= 1.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-15 BMatP= 1.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.717D-04-0.321D-02 0.298D+00-0.262D+00 0.215D-01 0.946D+00 + Coeff: 0.717D-04-0.321D-02 0.298D+00-0.262D+00 0.215D-01 0.946D+00 + Gap= 0.049 Goal= None Shift= 0.000 + Gap= 0.049 Goal= None Shift= 0.000 + RMSDP=8.21D-10 MaxDP=2.52D-08 DE=-4.48D-09 OVMax= 4.93D-08 + + SCF Done: E(UB3LYP) = -0.928017937279 A.U. after 8 cycles + NFock= 8 Conv=0.82D-09 -V/T= 2.1348 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.177805745500D-01 PE=-2.148840741505D+00 EE= 2.426854998000D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:31:24 2021, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12387622D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.48703400D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12387622D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.48703400D-01 + + Leave Link 801 at Tue Jan 19 19:31:24 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.521204513159945 + Root 2 : 2.593869548826713 + Root 3 : 9.570863166500896 + Root 4 : 10.671119166111910 + Root 5 : 11.374316496555610 + Root 6 : 11.999950689074050 + Root 7 : 13.406804445454120 + Root 8 : 14.422128055240990 + Root 9 : 14.422128055245770 + Root 10 : 14.873588696298920 + Root 11 : 14.873589153478950 + Root 12 : 15.099236294340020 + Root 13 : 16.048710681563050 + Root 14 : 16.048710681576190 + Root 15 : 16.295164896183820 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001279803210885 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001153873810554 + Root 7 not converged, maximum delta is 0.001331054175764 + Root 8 not converged, maximum delta is 0.394079893413330 + Root 9 not converged, maximum delta is 0.394079893413243 + Root 10 not converged, maximum delta is 0.414248202365080 + Root 11 not converged, maximum delta is 0.414239598018444 + Root 12 not converged, maximum delta is 0.001421799968252 + Root 13 not converged, maximum delta is 0.001871807911667 + Root 14 not converged, maximum delta is 0.001871807911628 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.521219202994781 Change is -0.000014689834836 + Root 2 : 2.593796117681519 Change is -0.000073431145194 + Root 3 : 9.570787280553345 Change is -0.000075885947551 + Root 4 : 10.670876358793620 Change is -0.000242807318295 + Root 5 : 11.374242831831050 Change is -0.000073664724556 + Root 6 : 11.999759138960260 Change is -0.000191550113793 + Root 7 : 13.406420692911150 Change is -0.000383752542967 + Root 8 : 14.422078172062460 Change is -0.000049883178529 + Root 9 : 14.422078172064730 Change is -0.000049883181042 + Root 10 : 14.873545606609700 Change is -0.000043089689214 + Root 11 : 14.873545616259490 Change is -0.000043537219457 + Root 12 : 15.098834874188040 Change is -0.000401420151978 + Root 13 : 16.048622865900760 Change is -0.000087815662284 + Root 14 : 16.048622865913760 Change is -0.000087815662426 + Root 15 : 16.295124055090590 Change is -0.000040841093234 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 0.024881369911093 + Root 9 not converged, maximum delta is 0.024881369911264 + Root 10 not converged, maximum delta is 0.395355107908851 + Root 11 not converged, maximum delta is 0.395341154722854 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.030524227184117 + Root 14 not converged, maximum delta is 0.030524227184236 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.521216328993747 Change is 0.000002874001035 + Root 2 : 2.593796114848497 Change is -0.000000002833022 + Root 3 : 9.570787191402204 Change is -0.000000089151142 + Root 4 : 10.670876214843260 Change is -0.000000143950352 + Root 5 : 11.374242774458800 Change is -0.000000057372258 + Root 6 : 11.999758930882460 Change is -0.000000208077801 + Root 7 : 13.406420556338140 Change is -0.000000136573011 + Root 8 : 14.422078103493570 Change is -0.000000068568886 + Root 9 : 14.422078103495090 Change is -0.000000068569639 + Root 10 : 14.873545551295500 Change is -0.000000055314206 + Root 11 : 14.873545564463300 Change is -0.000000051796190 + Root 12 : 15.098834445573630 Change is -0.000000428614406 + Root 13 : 16.048622537965980 Change is -0.000000327934779 + Root 14 : 16.048622537978950 Change is -0.000000327934809 + Root 15 : 16.295123990218990 Change is -0.000000064871604 + Iteration 4 Dimension 81 NMult 80 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 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.192559648370249 + Root 9 not converged, maximum delta is 0.192559648370402 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.023285277504633 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.023283411362903 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.427303277020527 + Root 14 not converged, maximum delta is 0.427303277020561 + Root 15 not converged, maximum delta is 0.004146509663428 + Excitation Energies [eV] at current iteration: + Root 1 : -1.521216328993206 Change is 0.000000000000540 + Root 2 : 2.593796114849511 Change is 0.000000000001014 + Root 3 : 9.570787191402186 Change is -0.000000000000017 + Root 4 : 10.670876214843260 Change is -0.000000000000008 + Root 5 : 11.374242774458820 Change is 0.000000000000029 + Root 6 : 11.999758930882480 Change is 0.000000000000014 + Root 7 : 13.406420556338140 Change is 0.000000000000000 + Root 8 : 14.422078103492160 Change is -0.000000000001414 + Root 9 : 14.422078103496070 Change is 0.000000000000979 + Root 10 : 14.873545551032850 Change is -0.000000013430447 + Root 11 : 14.873545551295240 Change is -0.000000000000254 + Root 12 : 15.098834445573490 Change is -0.000000000000148 + Root 13 : 16.048622537969910 Change is 0.000000000003930 + Root 14 : 16.048622537974890 Change is -0.000000000004063 + Root 15 : 16.295123903187680 Change is -0.000000087031304 + Iteration 5 Dimension 83 NMult 81 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 0.543457839119992 + Root 9 not converged, maximum delta is 0.543457839119958 + Root 10 not converged, maximum delta is 0.011116333720633 + Root 11 not converged, maximum delta is 0.011116314489517 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.412143359136846 + Root 14 not converged, maximum delta is 0.412143359136780 + Root 15 not converged, maximum delta is 0.001313437197408 + Excitation Energies [eV] at current iteration: + Root 1 : -1.521216328994908 Change is -0.000000000001702 + Root 2 : 2.593796114849321 Change is -0.000000000000190 + Root 3 : 9.570787191402204 Change is 0.000000000000017 + Root 4 : 10.670876214843270 Change is 0.000000000000015 + Root 5 : 11.374242774458740 Change is -0.000000000000086 + Root 6 : 11.999758930882360 Change is -0.000000000000116 + Root 7 : 13.406420556338180 Change is 0.000000000000036 + Root 8 : 14.422078103492590 Change is 0.000000000000438 + Root 9 : 14.422078103495570 Change is -0.000000000000501 + Root 10 : 14.873545551029260 Change is -0.000000000003598 + Root 11 : 14.873545551280600 Change is -0.000000000014640 + Root 12 : 15.098834445573530 Change is 0.000000000000048 + Root 13 : 16.048622537965980 Change is -0.000000000003933 + Root 14 : 16.048622537978810 Change is 0.000000000003924 + Root 15 : 16.295123672001990 Change is -0.000000231185691 + Iteration 6 Dimension 84 NMult 83 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 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.124243648313436 + Root 9 not converged, maximum delta is 0.124243648313450 + Root 10 not converged, maximum delta is 0.001008378904150 + Root 11 not converged, maximum delta is 0.001008378848171 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.017192865091161 + Root 14 not converged, maximum delta is 0.017192865091169 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.521216328993179 Change is 0.000000000001729 + Root 2 : 2.593796114849258 Change is -0.000000000000063 + Root 3 : 9.570787191402228 Change is 0.000000000000026 + Root 4 : 10.670876214843260 Change is -0.000000000000015 + Root 5 : 11.374242774458860 Change is 0.000000000000122 + Root 6 : 11.999758930882480 Change is 0.000000000000122 + Root 7 : 13.406420556338120 Change is -0.000000000000056 + Root 8 : 14.422078103492040 Change is -0.000000000000553 + Root 9 : 14.422078103496160 Change is 0.000000000000586 + Root 10 : 14.873545551028730 Change is -0.000000000000529 + Root 11 : 14.873545551280240 Change is -0.000000000000366 + Root 12 : 15.098834445573560 Change is 0.000000000000030 + Root 13 : 16.048622537965880 Change is -0.000000000000097 + Root 14 : 16.048622537978890 Change is 0.000000000000079 + Root 15 : 16.295123670888420 Change is -0.000000001113570 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.412 Y2= 0.412 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= 1.966 Y2= 0.966 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= 3 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= 4 X2= 1.009 Y2= 0.009 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= 1.002 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= 1.030 Y2= 0.030 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= 7 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= 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= 2.000 S2= 2.000 + 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= 2.000 S2= 2.000 + 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= 2.000 S2= 2.000 + ExtSpn: IState= 11 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= 12 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 + ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.9028 3.6206 0.2301 + 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 -0.5668 0.3213 0.0945 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -1.2732 -0.6026 0.0000 1.9843 0.7802 + 14 0.6026 -1.2732 0.0000 1.9843 0.7802 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1716 0.0294 0.2059 + 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 0.2036 0.0414 0.0626 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.5751 0.2722 0.0000 0.4048 0.4576 + 14 -0.2722 0.5751 0.0000 0.4048 0.4576 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 -0.8487 1.7931 0.0000 + 14 -1.7931 -0.8487 0.0000 + 15 0.3263 -1.8754 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 -1.0701 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 -0.7291 -0.7291 0.2590 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2695 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 -0.2503 -0.2503 -3.8425 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 1.7931 0.8487 + 14 0.0000 0.0000 0.0000 0.0000 -0.8487 1.7931 + 15 0.0000 0.0000 0.0000 0.0000 -1.9956 -0.3472 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 -764.1356 764.1357 0.0000 0.0000 + 14 764.1357 -764.1356 0.0000 0.0000 + 15 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 -0.3265 0.3265 0.2177 + 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 -0.1154 0.1154 0.0769 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.7322 -0.1640 0.0000 0.8962 0.5975 + 14 -0.1640 -0.7322 0.0000 0.8962 0.5975 + 15 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: 3.000-?Sym -1.5212 eV -815.03 nm f=-0.0000 =2.000 + 1A -> 2A -0.83871 + 1B -> 2B 0.83871 + 1A <- 2A 0.45256 + 1B <- 2B -0.45256 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.983921611153 + 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 2.5938 eV 478.00 nm f=0.2301 =0.000 + 1A -> 2A 0.98971 + 1B -> 2B 0.98971 + 1A <- 2A -0.69358 + 1B <- 2B -0.69358 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.5708 eV 129.54 nm f=0.0000 =2.000 + 1A -> 3A -0.70608 + 1B -> 3B 0.70608 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.6709 eV 116.19 nm f=0.0000 =2.000 + 1A -> 4A -0.70557 + 1B -> 4B 0.70557 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.3742 eV 109.00 nm f=0.0000 =0.000 + 1A -> 3A 0.70729 + 1B -> 3B 0.70729 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.9998 eV 103.32 nm f=0.0945 =0.000 + 1A -> 2A 0.12545 + 1A -> 4A 0.70632 + 1B -> 2B 0.12545 + 1B -> 4B 0.70632 + 1A <- 2A -0.12059 + 1B <- 2B -0.12059 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.4064 eV 92.48 nm f=0.0000 =2.000 + 1A -> 5A 0.70628 + 1B -> 5B -0.70628 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.4221 eV 85.97 nm f=0.0000 =2.000 + 1A -> 6A 0.46991 + 1A -> 7A 0.52873 + 1B -> 6B -0.70553 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.4221 eV 85.97 nm f=0.0000 =2.000 + 1A -> 6A -0.52873 + 1A -> 7A 0.46991 + 1B -> 7B 0.70553 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.8735 eV 83.36 nm f=0.0000 =2.000 + 1A -> 8A -0.52376 + 1A -> 9A -0.47542 + 1B -> 8B 0.68138 + 1B -> 9B 0.18992 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.8735 eV 83.36 nm f=0.0000 =2.000 + 1A -> 8A -0.47542 + 1A -> 9A 0.52376 + 1B -> 8B 0.18992 + 1B -> 9B -0.68138 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.0988 eV 82.12 nm f=0.0000 =0.000 + 1A -> 5A -0.70700 + 1B -> 5B -0.70700 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 16.0486 eV 77.26 nm f=0.7802 =0.000 + 1A -> 6A -0.38586 + 1A -> 7A -0.59266 + 1B -> 6B -0.70509 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0486 eV 77.26 nm f=0.7802 =0.000 + 1A -> 6A -0.59266 + 1A -> 7A 0.38586 + 1B -> 7B -0.70509 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.2951 eV 76.09 nm f=0.0000 =0.000 + 1A -> 8A -0.55819 + 1A -> 9A -0.43413 + 1B -> 8B -0.69363 + 1B -> 9B -0.13757 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:31:31 2021, MaxMem= 33554432 cpu: 6.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 57 6.330583 + Leave Link 108 at Tue Jan 19 19:31:32 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 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 Tue Jan 19 19:31:32 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 0.1579633458 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:31:32 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= 1.78D-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 Tue Jan 19 19:31:32 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:31:32 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:31:32 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:31:32 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 R1 and R2 ints in memory in canonical form, NReq=8160265. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.926765068202034 + DIIS: error= 1.97D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.926765068202034 IErMin= 1 ErrMin= 1.97D-04 + ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 1.75D-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= 1.303 Goal= None Shift= 0.000 + Gap= 1.303 Goal= None Shift= 0.000 + RMSDP=2.80D-05 MaxDP=3.81D-04 OVMax= 6.57D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.926765599986156 Delta-E= -0.000000531784 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.926765599986156 IErMin= 2 ErrMin= 2.22D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.75D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.198D-01 0.980D+00 + Coeff: 0.198D-01 0.980D+00 + Gap= 0.047 Goal= None Shift= 0.000 + Gap= 0.047 Goal= None Shift= 0.000 + RMSDP=1.66D-06 MaxDP=3.21D-05 DE=-5.32D-07 OVMax= 6.60D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.926760515895704 Delta-E= 0.000005084090 Rises=F Damp=F + DIIS: error= 1.70D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.926760515895704 IErMin= 1 ErrMin= 1.70D-04 + ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-07 BMatP= 8.33D-07 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.047 Goal= None Shift= 0.000 + Gap= 0.047 Goal= None Shift= 0.000 + RMSDP=1.66D-06 MaxDP=3.21D-05 DE= 5.08D-06 OVMax= 1.72D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.926760632742149 Delta-E= -0.000000116846 Rises=F Damp=F + DIIS: error= 4.55D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.926760632742149 IErMin= 2 ErrMin= 4.55D-06 + ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 8.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D-01 0.103D+01 + Coeff: -0.285D-01 0.103D+01 + Gap= 0.047 Goal= None Shift= 0.000 + Gap= 0.047 Goal= None Shift= 0.000 + RMSDP=7.48D-07 MaxDP=9.63D-06 DE=-1.17D-07 OVMax= 5.99D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.926760632904720 Delta-E= -0.000000000163 Rises=F Damp=F + DIIS: error= 1.33D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.926760632904720 IErMin= 3 ErrMin= 1.33D-07 + ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-13 BMatP= 1.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.660D-03-0.363D-01 0.104D+01 + Coeff: 0.660D-03-0.363D-01 0.104D+01 + Gap= 0.047 Goal= None Shift= 0.000 + Gap= 0.047 Goal= None Shift= 0.000 + RMSDP=1.87D-08 MaxDP=4.97D-07 DE=-1.63D-10 OVMax= 1.82D-06 + + Cycle 6 Pass 1 IDiag 1: + E=-0.926760632901461 Delta-E= 0.000000000003 Rises=F Damp=F + DIIS: error= 5.15D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.926760632904720 IErMin= 3 ErrMin= 1.33D-07 + ErrMax= 5.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-12 BMatP= 9.14D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.587D-03-0.322D-01 0.912D+00 0.120D+00 + Coeff: 0.587D-03-0.322D-01 0.912D+00 0.120D+00 + Gap= 0.047 Goal= None Shift= 0.000 + Gap= 0.047 Goal= None Shift= 0.000 + RMSDP=2.06D-08 MaxDP=4.39D-07 DE= 3.26D-12 OVMax= 2.62D-06 + + Cycle 7 Pass 1 IDiag 1: + E=-0.926760632903750 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.99D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 3 EnMin=-0.926760632904720 IErMin= 3 ErrMin= 1.33D-07 + ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 9.14D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.570D-04-0.273D-02 0.592D-01 0.349D+00 0.594D+00 + Coeff: 0.570D-04-0.273D-02 0.592D-01 0.349D+00 0.594D+00 + Gap= 0.047 Goal= None Shift= 0.000 + Gap= 0.047 Goal= None Shift= 0.000 + RMSDP=7.58D-09 MaxDP=1.79D-07 DE=-2.29D-12 OVMax= 9.75D-07 + + SCF Done: E(UB3LYP) = -0.926760632904 A.U. after 7 cycles + NFock= 7 Conv=0.76D-08 -V/T= 2.1303 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.199437101012D-01 PE=-2.144995451118D+00 EE= 2.403277622656D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:31:34 2021, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12383614D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.47173334D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12383614D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.47173334D-01 + + Leave Link 801 at Tue Jan 19 19:31:34 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.477610206026464 + Root 2 : 2.514422097545086 + Root 3 : 9.528517149901450 + Root 4 : 10.659016247262610 + Root 5 : 11.324181959216580 + Root 6 : 11.991699540950290 + Root 7 : 13.503991472235060 + Root 8 : 14.433676161475600 + Root 9 : 14.433676161480950 + Root 10 : 14.832747946127470 + Root 11 : 14.832748026101000 + Root 12 : 15.193565527668270 + Root 13 : 16.056330905619290 + Root 14 : 16.056330905635420 + Root 15 : 16.257713495882730 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001224885497544 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001059844507627 + Root 7 not converged, maximum delta is 0.001235799231575 + Root 8 not converged, maximum delta is 0.301017865792738 + Root 9 not converged, maximum delta is 0.301017865792560 + Root 10 not converged, maximum delta is 0.131198463015908 + Root 11 not converged, maximum delta is 0.131206064191089 + Root 12 not converged, maximum delta is 0.001360086702824 + Root 13 not converged, maximum delta is 0.001239386636993 + Root 14 not converged, maximum delta is 0.001239386636923 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.477627997616937 Change is -0.000017791590473 + Root 2 : 2.514351231278640 Change is -0.000070866266446 + Root 3 : 9.528444082940601 Change is -0.000073066960849 + Root 4 : 10.658813429277340 Change is -0.000202817985264 + Root 5 : 11.324115626367860 Change is -0.000066332848721 + Root 6 : 11.991510200338490 Change is -0.000189340611798 + Root 7 : 13.503612398759510 Change is -0.000379073475545 + Root 8 : 14.433646357480040 Change is -0.000029803995554 + Root 9 : 14.433646357483490 Change is -0.000029803997457 + Root 10 : 14.832676987033410 Change is -0.000070959094058 + Root 11 : 14.832677307156040 Change is -0.000070718944965 + Root 12 : 15.193181493217400 Change is -0.000384034450868 + Root 13 : 16.056250184281360 Change is -0.000080721337930 + Root 14 : 16.056250184297330 Change is -0.000080721338084 + Root 15 : 16.257650776342500 Change is -0.000062719540227 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 0.131267636695387 + Root 9 not converged, maximum delta is 0.131267636695571 + Root 10 not converged, maximum delta is 0.139290333703635 + Root 11 not converged, maximum delta is 0.139300368977791 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.485445721975436 + Root 14 not converged, maximum delta is 0.485445721975135 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.477624364943676 Change is 0.000003632673261 + Root 2 : 2.514351229334773 Change is -0.000000001943867 + Root 3 : 9.528443986016010 Change is -0.000000096924591 + Root 4 : 10.658813093707380 Change is -0.000000335569965 + Root 5 : 11.324115557389730 Change is -0.000000068978133 + Root 6 : 11.991510025861050 Change is -0.000000174477435 + Root 7 : 13.503612282548800 Change is -0.000000116210712 + Root 8 : 14.433646250211410 Change is -0.000000107268630 + Root 9 : 14.433646250213080 Change is -0.000000107270413 + Root 10 : 14.832676874428410 Change is -0.000000112605004 + Root 11 : 14.832676931168350 Change is -0.000000375987690 + Root 12 : 15.193181061890490 Change is -0.000000431326910 + Root 13 : 16.056249835519590 Change is -0.000000348761764 + Root 14 : 16.056249835522000 Change is -0.000000348775337 + Root 15 : 16.257650677555780 Change is -0.000000098786715 + Iteration 4 Dimension 82 NMult 80 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 0.450080320033695 + Root 9 not converged, maximum delta is 0.450080320033722 + Root 10 not converged, maximum delta is 0.026629976614569 + Root 11 not converged, maximum delta is 0.026640821398316 + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.108545194059468 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.108545194059359 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.477624364943148 Change is 0.000000000000528 + Root 2 : 2.514351229334773 Change is 0.000000000000000 + Root 3 : 9.528443986016226 Change is 0.000000000000216 + Root 4 : 10.658813093707330 Change is -0.000000000000047 + Root 5 : 11.324115557389910 Change is 0.000000000000175 + Root 6 : 11.991510025861240 Change is 0.000000000000186 + Root 7 : 13.503612282548830 Change is 0.000000000000030 + Root 8 : 14.433646250209550 Change is -0.000000000001864 + Root 9 : 14.433646250214950 Change is 0.000000000001870 + Root 10 : 14.832676872410690 Change is -0.000000002017722 + Root 11 : 14.832676872863690 Change is -0.000000058304660 + Root 12 : 15.193181061890480 Change is -0.000000000000006 + Root 13 : 16.056249835519350 Change is -0.000000000002652 + Root 14 : 16.056249835522500 Change is 0.000000000002903 + Root 15 : 16.257650562631210 Change is -0.000000114924573 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.440 Y2= 0.440 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= 2.016 Y2= 1.016 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= 1.002 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= 4 X2= 1.009 Y2= 0.009 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= 1.002 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= 1.031 Y2= 0.031 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= 7 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= 8 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= 9 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= 10 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= 11 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= 12 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.8956 3.5934 0.2214 + 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 -0.5701 0.3250 0.0955 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -1.4006 0.1439 0.0000 1.9823 0.7798 + 14 -0.1439 -1.4006 0.0000 1.9823 0.7798 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1651 0.0273 0.1967 + 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 0.2039 0.0416 0.0629 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.6330 -0.0650 0.0000 0.4050 0.4576 + 14 0.0650 0.6330 0.0000 0.4050 0.4576 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.2058 2.0038 0.0000 + 14 -2.0038 0.2058 0.0000 + 15 0.3329 -1.9089 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 -1.0454 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 -0.7254 -0.7254 0.2698 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2907 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 -0.2471 -0.2471 -3.9151 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 2.0038 -0.2058 + 14 0.0000 0.0000 0.0000 0.0000 0.2058 2.0038 + 15 0.0000 0.0000 0.0000 0.0000 -2.0214 -0.3525 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 203.8453 -203.8454 0.0000 0.0000 + 14 -203.8454 203.8453 0.0000 0.0000 + 15 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 -0.3130 0.3130 0.2087 + 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 -0.1162 0.1162 0.0775 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.8866 -0.0094 0.0000 0.8960 0.5973 + 14 -0.0094 -0.8866 0.0000 0.8960 0.5973 + 15 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: 3.000-?Sym -1.4776 eV -839.08 nm f=-0.0000 =2.000 + 1A -> 2A -0.84729 + 1B -> 2B 0.84729 + 1A <- 2A 0.46819 + 1B <- 2B -0.46819 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.981062331506 + 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 2.5144 eV 493.11 nm f=0.2214 =0.000 + 1A -> 2A 1.00213 + 1B -> 2B 1.00213 + 1A <- 2A -0.71112 + 1B <- 2B -0.71112 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.5284 eV 130.12 nm f=0.0000 =2.000 + 1A -> 3A -0.70629 + 1B -> 3B 0.70629 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.6588 eV 116.32 nm f=0.0000 =2.000 + 1A -> 4A -0.70563 + 1B -> 4B 0.70563 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.3241 eV 109.49 nm f=0.0000 =0.000 + 1A -> 3A 0.70731 + 1B -> 3B 0.70731 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.9915 eV 103.39 nm f=0.0955 =0.000 + 1A -> 2A 0.12563 + 1A -> 4A 0.70638 + 1B -> 2B 0.12563 + 1B -> 4B 0.70638 + 1A <- 2A -0.12120 + 1B <- 2B -0.12120 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.5036 eV 91.82 nm f=0.0000 =2.000 + 1A -> 5A 0.70647 + 1B -> 5B -0.70647 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.4336 eV 85.90 nm f=0.0000 =2.000 + 1A -> 6A 0.20067 + 1A -> 7A 0.67830 + 1B -> 6B -0.20217 + 1B -> 7B -0.67786 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.4336 eV 85.90 nm f=0.0000 =2.000 + 1A -> 6A -0.67830 + 1A -> 7A 0.20067 + 1B -> 6B -0.67786 + 1B -> 7B 0.20217 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.8327 eV 83.59 nm f=0.0000 =2.000 + 1A -> 8A -0.70480 + 1B -> 8B 0.59675 + 1B -> 9B 0.37978 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.8327 eV 83.59 nm f=0.0000 =2.000 + 1A -> 9A 0.70480 + 1B -> 8B -0.37978 + 1B -> 9B 0.59675 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.1932 eV 81.61 nm f=0.0000 =0.000 + 1A -> 5A -0.70701 + 1B -> 5B -0.70701 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 16.0562 eV 77.22 nm f=0.7798 =0.000 + 1A -> 6A 0.38854 + 1A -> 7A -0.59090 + 1B -> 6B -0.64812 + 1B -> 7B -0.28297 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0562 eV 77.22 nm f=0.7798 =0.000 + 1A -> 6A -0.59090 + 1A -> 7A -0.38854 + 1B -> 6B 0.28297 + 1B -> 7B -0.64812 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.2577 eV 76.26 nm f=0.0000 =0.000 + 1A -> 8A -0.66898 + 1A -> 9A 0.22914 + 1B -> 8B -0.39286 + 1B -> 9B -0.58797 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:31:41 2021, MaxMem= 33554432 cpu: 6.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 58 6.425069 + Leave Link 108 at Tue Jan 19 19:31:41 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 Tue Jan 19 19:31:41 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:31:41 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 Tue Jan 19 19:31:41 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:31:41 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:31:41 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:31:41 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 R1 and R2 ints in memory in canonical form, NReq=8160183. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.925576143759425 + DIIS: error= 2.02D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.925576143759425 IErMin= 1 ErrMin= 2.02D-04 + ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 1.69D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.298 Goal= None Shift= 0.000 + Gap= 1.298 Goal= None Shift= 0.000 + RMSDP=2.79D-05 MaxDP=3.84D-04 OVMax= 6.20D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.925576620671592 Delta-E= -0.000000476912 Rises=F Damp=F + DIIS: error= 2.10D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.925576620671592 IErMin= 2 ErrMin= 2.10D-05 + ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-09 BMatP= 1.69D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D-01 0.983D+00 + Coeff: 0.171D-01 0.983D+00 + Gap= 0.046 Goal= None Shift= 0.000 + Gap= 0.046 Goal= None Shift= 0.000 + RMSDP=1.56D-06 MaxDP=3.07D-05 DE=-4.77D-07 OVMax= 6.28D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.925570840035496 Delta-E= 0.000005780636 Rises=F Damp=F + DIIS: error= 1.79D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.925570840035496 IErMin= 1 ErrMin= 1.79D-04 + ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-07 BMatP= 8.76D-07 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.046 Goal= None Shift= 0.000 + Gap= 0.046 Goal= None Shift= 0.000 + RMSDP=1.56D-06 MaxDP=3.07D-05 DE= 5.78D-06 OVMax= 1.69D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.925570957957893 Delta-E= -0.000000117922 Rises=F Damp=F + DIIS: error= 4.71D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.925570957957893 IErMin= 2 ErrMin= 4.71D-06 + ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 8.76D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.274D-01 0.103D+01 + Coeff: -0.274D-01 0.103D+01 + Gap= 0.046 Goal= None Shift= 0.000 + Gap= 0.046 Goal= None Shift= 0.000 + RMSDP=7.30D-07 MaxDP=1.13D-05 DE=-1.18D-07 OVMax= 2.04D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.925570957987432 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 4.29D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.925570957987432 IErMin= 3 ErrMin= 4.29D-06 + ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 1.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.987D-02 0.362D+00 0.648D+00 + Coeff: -0.987D-02 0.362D+00 0.648D+00 + Gap= 0.046 Goal= None Shift= 0.000 + Gap= 0.046 Goal= None Shift= 0.000 + RMSDP=7.88D-07 MaxDP=2.04D-05 DE=-2.95D-11 OVMax= 1.22D-04 + + Cycle 6 Pass 1 IDiag 1: + E=-0.925570949118617 Delta-E= 0.000000008869 Rises=F Damp=F + DIIS: error= 2.99D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.925570957987432 IErMin= 3 ErrMin= 4.29D-06 + ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 2.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.706D-03 0.154D-01 0.877D+00 0.108D+00 + Coeff: -0.706D-03 0.154D-01 0.877D+00 0.108D+00 + Gap= 0.046 Goal= None Shift= 0.000 + Gap= 0.046 Goal= None Shift= 0.000 + RMSDP=6.82D-07 MaxDP=1.81D-05 DE= 8.87D-09 OVMax= 1.08D-04 + + Cycle 7 Pass 1 IDiag 1: + E=-0.925570959336573 Delta-E= -0.000000010218 Rises=F Damp=F + DIIS: error= 6.23D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.925570959336573 IErMin= 3 ErrMin= 4.29D-06 + ErrMax= 6.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-10 BMatP= 2.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.828D-03-0.458D-01 0.117D+01 0.160D+00-0.283D+00 + Coeff: 0.828D-03-0.458D-01 0.117D+01 0.160D+00-0.283D+00 + Gap= 0.046 Goal= None Shift= 0.000 + Gap= 0.046 Goal= None Shift= 0.000 + RMSDP=4.65D-07 MaxDP=1.03D-05 DE=-1.02D-08 OVMax= 6.24D-05 + + Cycle 8 Pass 1 IDiag 1: + E=-0.925570958105505 Delta-E= 0.000000001231 Rises=F Damp=F + DIIS: error= 1.33D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin=-0.925570959336573 IErMin= 6 ErrMin= 1.33D-08 + ErrMax= 1.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-15 BMatP= 2.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.659D-04-0.331D-02 0.690D-01 0.955D-02-0.190D-01 0.944D+00 + Coeff: 0.659D-04-0.331D-02 0.690D-01 0.955D-02-0.190D-01 0.944D+00 + Gap= 0.046 Goal= None Shift= 0.000 + Gap= 0.046 Goal= None Shift= 0.000 + RMSDP=1.32D-09 MaxDP=4.21D-08 DE= 1.23D-09 OVMax= 1.48D-07 + + Cycle 9 Pass 1 IDiag 1: + E=-0.925570958105499 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.39D-10 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 5 EnMin=-0.925570959336573 IErMin= 7 ErrMin= 5.39D-10 + ErrMax= 5.39D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-18 BMatP= 5.51D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.333D-05 0.182D-03-0.480D-02-0.654D-03 0.113D-02 0.113D-01 + Coeff-Com: 0.993D+00 + Coeff: -0.333D-05 0.182D-03-0.480D-02-0.654D-03 0.113D-02 0.113D-01 + Coeff: 0.993D+00 + Gap= 0.046 Goal= None Shift= 0.000 + Gap= 0.046 Goal= None Shift= 0.000 + RMSDP=2.90D-11 MaxDP=8.38D-10 DE= 6.00D-15 OVMax= 1.72D-09 + + SCF Done: E(UB3LYP) = -0.925570958105 A.U. after 9 cycles + NFock= 9 Conv=0.29D-10 -V/T= 2.1259 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.220543922695D-01 PE=-2.141313667526D+00 EE= 2.380479616832D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:31:43 2021, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12378728D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.45722200D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12378728D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.45722200D-01 + + Leave Link 801 at Tue Jan 19 19:31:43 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 10 was old state 11 + New state 11 was old state 10 + Excitation Energies [eV] at current iteration: + Root 1 : -1.434899839344292 + Root 2 : 2.437214725800734 + Root 3 : 9.489535912796047 + Root 4 : 10.648239237442480 + Root 5 : 11.276438230696370 + Root 6 : 11.985301811883610 + Root 7 : 13.598120272205360 + Root 8 : 14.443473302769250 + Root 9 : 14.443473302771120 + Root 10 : 14.795146871798080 + Root 11 : 14.795147962731220 + Root 12 : 15.285931700560530 + Root 13 : 16.062521973498650 + Root 14 : 16.062521973509440 + Root 15 : 16.223434648284530 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001310659542585 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001272171565364 + Root 8 not converged, maximum delta is 0.053484526817578 + Root 9 not converged, maximum delta is 0.053484526817603 + Root 10 not converged, maximum delta is 0.091039152980403 + Root 11 not converged, maximum delta is 0.091038514955753 + Root 12 not converged, maximum delta is 0.001289737070077 + Root 13 has converged. + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.434918548578162 Change is -0.000018709233870 + Root 2 : 2.437145504944097 Change is -0.000069220856637 + Root 3 : 9.489491207579416 Change is -0.000044705216632 + Root 4 : 10.648041371827330 Change is -0.000197865615149 + Root 5 : 11.276377084299890 Change is -0.000061146396485 + Root 6 : 11.985116597818000 Change is -0.000185214065607 + Root 7 : 13.597744463031640 Change is -0.000375809173719 + Root 8 : 14.443431932629420 Change is -0.000041370139836 + Root 9 : 14.443431932631140 Change is -0.000041370139978 + Root 10 : 14.795055014074870 Change is -0.000091857723210 + Root 11 : 14.795055143912690 Change is -0.000092818818534 + Root 12 : 15.285550456714930 Change is -0.000381243845605 + Root 13 : 16.062421876401740 Change is -0.000100097096912 + Root 14 : 16.062421876412480 Change is -0.000100097096967 + Root 15 : 16.223398586726790 Change is -0.000036061557740 + Iteration 3 Dimension 74 NMult 60 NNew 14 + CISAX will form 14 AO SS matrices at one time. + NMat= 14 NSing= 14 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 0.205148426991078 + Root 9 not converged, maximum delta is 0.205148426991069 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.436418500808926 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.436425952203486 + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.415174641352252 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.415174641352241 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.434918099782572 Change is 0.000000448795590 + Root 2 : 2.437145504943187 Change is -0.000000000000910 + Root 3 : 9.489491197326323 Change is -0.000000010253092 + Root 4 : 10.648041187395100 Change is -0.000000184432224 + Root 5 : 11.276377020602250 Change is -0.000000063697637 + Root 6 : 11.985116597818090 Change is 0.000000000000089 + Root 7 : 13.597744253973010 Change is -0.000000209058629 + Root 8 : 14.443431806371420 Change is -0.000000126257998 + Root 9 : 14.443431806373110 Change is -0.000000126258034 + Root 10 : 14.795054844972940 Change is -0.000000298939747 + Root 11 : 14.795054889222960 Change is -0.000000124851916 + Root 12 : 15.285549893785220 Change is -0.000000562929713 + Root 13 : 16.062421829166080 Change is -0.000000047246391 + Root 14 : 16.062421829166090 Change is -0.000000047235649 + Root 15 : 16.223398485435660 Change is -0.000000101291137 + Iteration 4 Dimension 80 NMult 74 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 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.504158955059721 + Root 9 not converged, maximum delta is 0.504158955059725 + Root 10 not converged, maximum delta is 0.029979933042238 + Root 11 not converged, maximum delta is 0.029985086988740 + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.216768805978482 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.216768805978350 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.434918099785351 Change is -0.000000000002779 + Root 2 : 2.437145504942512 Change is -0.000000000000675 + Root 3 : 9.489491197326281 Change is -0.000000000000042 + Root 4 : 10.648041187395030 Change is -0.000000000000069 + Root 5 : 11.276377020603020 Change is 0.000000000000766 + Root 6 : 11.985116597818050 Change is -0.000000000000041 + Root 7 : 13.597744253973020 Change is 0.000000000000012 + Root 8 : 14.443431806361680 Change is -0.000000000009743 + Root 9 : 14.443431806363150 Change is -0.000000000009960 + Root 10 : 14.795054844226420 Change is -0.000000000746522 + Root 11 : 14.795054845316740 Change is -0.000000043906220 + Root 12 : 15.285549893784990 Change is -0.000000000000221 + Root 13 : 16.062421358312370 Change is -0.000000470853711 + Root 14 : 16.062421358319280 Change is -0.000000470846799 + Root 15 : 16.223398404088180 Change is -0.000000081347477 + Iteration 5 Dimension 81 NMult 80 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 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.046833888686909 + Root 9 not converged, maximum delta is 0.046833888686853 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.516203343024038 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.516203048757913 + Root 12 has converged. + New state 13 was old state 14 + Root 13 not converged, maximum delta is 0.254179159181677 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.254179159181817 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.434918099792054 Change is -0.000000000006703 + Root 2 : 2.437145504942883 Change is 0.000000000000371 + Root 3 : 9.489491197326247 Change is -0.000000000000035 + Root 4 : 10.648041187394900 Change is -0.000000000000139 + Root 5 : 11.276377020603130 Change is 0.000000000000116 + Root 6 : 11.985116597818040 Change is -0.000000000000008 + Root 7 : 13.597744253972990 Change is -0.000000000000030 + Root 8 : 14.443431806361580 Change is -0.000000000000094 + Root 9 : 14.443431806362800 Change is -0.000000000000344 + Root 10 : 14.795054844223620 Change is -0.000000001093120 + Root 11 : 14.795054844228490 Change is 0.000000000002072 + Root 12 : 15.285549893785010 Change is 0.000000000000012 + Root 13 : 16.062421358315010 Change is -0.000000000004275 + Root 14 : 16.062421358316230 Change is 0.000000000003858 + Root 15 : 16.223398403948540 Change is -0.000000000139643 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.470 Y2= 0.470 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= 2.067 Y2= 1.067 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= 3 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 + ExtSpn: IState= 4 X2= 1.009 Y2= 0.009 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= 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= 1.031 Y2= 0.031 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= 7 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= 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= 2.000 S2= 2.000 + 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= 2.000 S2= 2.000 + 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= 2.000 S2= 2.000 + ExtSpn: IState= 11 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= 12 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-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 1.8881 3.5651 0.2129 + 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 -0.5726 0.3278 0.0963 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.9948 -0.9954 0.0000 1.9804 0.7793 + 14 -0.9954 0.9948 0.0000 1.9804 0.7793 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1588 0.0252 0.1878 + 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 0.2039 0.0416 0.0629 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.4499 0.4502 0.0000 0.4052 0.4576 + 14 0.4502 -0.4499 0.0000 0.4052 0.4576 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 -1.4464 1.4454 0.0000 + 14 1.4454 1.4464 0.0000 + 15 0.3400 -1.9421 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 -1.0205 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 -0.7225 -0.7225 0.2753 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3098 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 -0.2430 -0.2430 -3.9877 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 1.4454 1.4464 + 14 0.0000 0.0000 0.0000 0.0000 1.4464 -1.4454 + 15 0.0000 0.0000 0.0000 0.0000 -2.0473 -0.3585 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 -1017.4799 1017.4799 0.0000 0.0000 + 14 1017.4799 -1017.4799 0.0000 0.0000 + 15 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 -0.2999 0.2999 0.1999 + 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 -0.1167 0.1167 0.0778 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.4476 -0.4482 0.0000 0.8958 0.5972 + 14 -0.4482 -0.4476 0.0000 0.8958 0.5972 + 15 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: 3.000-?Sym -1.4349 eV -864.05 nm f=-0.0000 =2.000 + 1A -> 2A -0.85611 + 1B -> 2B 0.85611 + 1A <- 2A 0.48391 + 1B <- 2B -0.48391 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.978303230273 + 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 2.4371 eV 508.73 nm f=0.2129 =0.000 + 1A -> 2A 1.01486 + 1B -> 2B 1.01486 + 1A <- 2A -0.72888 + 1B <- 2B -0.72888 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.4895 eV 130.65 nm f=0.0000 =2.000 + 1A -> 3A -0.70645 + 1B -> 3B 0.70645 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.6480 eV 116.44 nm f=0.0000 =2.000 + 1A -> 4A -0.70568 + 1B -> 4B 0.70568 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.2764 eV 109.95 nm f=0.0000 =0.000 + 1A -> 3A 0.70733 + 1B -> 3B 0.70733 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.9851 eV 103.45 nm f=0.0963 =0.000 + 1A -> 2A 0.12586 + 1A -> 4A 0.70644 + 1B -> 2B 0.12586 + 1B -> 4B 0.70644 + 1A <- 2A -0.12182 + 1B <- 2B -0.12182 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.5977 eV 91.18 nm f=0.0000 =2.000 + 1A -> 5A 0.70663 + 1B -> 5B -0.70663 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.4434 eV 85.84 nm f=0.0000 =2.000 + 1A -> 6A 0.69183 + 1A -> 7A 0.14745 + 1B -> 6B -0.22167 + 1B -> 7B -0.67173 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.4434 eV 85.84 nm f=0.0000 =2.000 + 1A -> 6A 0.14745 + 1A -> 7A -0.69183 + 1B -> 6B 0.67173 + 1B -> 7B -0.22167 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.7951 eV 83.80 nm f=0.0000 =2.000 + 1A -> 9A -0.70688 + 1B -> 8B 0.59941 + 1B -> 9B 0.37557 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.7951 eV 83.80 nm f=0.0000 =2.000 + 1A -> 8A 0.70688 + 1B -> 8B 0.37557 + 1B -> 9B -0.59941 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.2855 eV 81.11 nm f=0.0000 =0.000 + 1A -> 5A -0.70701 + 1B -> 5B -0.70701 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 16.0624 eV 77.19 nm f=0.7793 =0.000 + 1A -> 6A -0.66721 + 1A -> 7A -0.23443 + 1B -> 6B -0.30546 + 1B -> 7B -0.63783 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0624 eV 77.19 nm f=0.7793 =0.000 + 1A -> 6A -0.23443 + 1A -> 7A 0.66721 + 1B -> 6B 0.63783 + 1B -> 7B -0.30546 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.2234 eV 76.42 nm f=0.0000 =0.000 + 1A -> 8A 0.18016 + 1A -> 9A -0.68381 + 1B -> 8B -0.66698 + 1B -> 9B -0.23490 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:31:50 2021, MaxMem= 33554432 cpu: 6.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 59 6.519555 + Leave Link 108 at Tue Jan 19 19:31:50 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 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 Tue Jan 19 19:31:51 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:31:51 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 Tue Jan 19 19:31:51 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:31:51 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:31:51 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:31:51 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 R1 and R2 ints in memory in canonical form, NReq=8160183. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.924449609657671 + DIIS: error= 1.85D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.924449609657671 IErMin= 1 ErrMin= 1.85D-04 + ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 1.48D-06 + 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= 1.295 Goal= None Shift= 0.000 + Gap= 1.295 Goal= None Shift= 0.000 + RMSDP=2.54D-05 MaxDP=3.48D-04 OVMax= 5.86D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.924450026141145 Delta-E= -0.000000416483 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.924450026141145 IErMin= 2 ErrMin= 2.00D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-09 BMatP= 1.48D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.182D-01 0.982D+00 + Coeff: 0.182D-01 0.982D+00 + Gap= 0.044 Goal= None Shift= 0.000 + Gap= 0.044 Goal= None Shift= 0.000 + RMSDP=1.43D-06 MaxDP=2.92D-05 DE=-4.16D-07 OVMax= 5.97D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.924445138613547 Delta-E= 0.000004887528 Rises=F Damp=F + DIIS: error= 1.65D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.924445138613547 IErMin= 1 ErrMin= 1.65D-04 + ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-07 BMatP= 7.84D-07 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.044 Goal= None Shift= 0.000 + Gap= 0.044 Goal= None Shift= 0.000 + RMSDP=1.43D-06 MaxDP=2.92D-05 DE= 4.89D-06 OVMax= 1.54D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.924445240502353 Delta-E= -0.000000101889 Rises=F Damp=F + DIIS: error= 4.55D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.924445240502353 IErMin= 2 ErrMin= 4.55D-06 + ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-10 BMatP= 7.84D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.270D-01 0.103D+01 + Coeff: -0.270D-01 0.103D+01 + Gap= 0.044 Goal= None Shift= 0.000 + Gap= 0.044 Goal= None Shift= 0.000 + RMSDP=6.53D-07 MaxDP=8.18D-06 DE=-1.02D-07 OVMax= 4.95D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.924445240624132 Delta-E= -0.000000000122 Rises=F Damp=F + DIIS: error= 1.40D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.924445240624132 IErMin= 3 ErrMin= 1.40D-07 + ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-13 BMatP= 8.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.768D-03-0.418D-01 0.104D+01 + Coeff: 0.768D-03-0.418D-01 0.104D+01 + Gap= 0.044 Goal= None Shift= 0.000 + Gap= 0.044 Goal= None Shift= 0.000 + RMSDP=8.25D-09 MaxDP=1.69D-07 DE=-1.22D-10 OVMax= 2.22D-07 + + SCF Done: E(UB3LYP) = -0.924445240624 A.U. after 5 cycles + NFock= 5 Conv=0.83D-08 -V/T= 2.1217 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.241106941716D-01 PE=-2.137783534821D+00 EE= 2.358429018830D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:31:53 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12373288D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.44345396D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12373288D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.44345396D-01 + + Leave Link 801 at Tue Jan 19 19:31:53 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.393082639599004 + Root 2 : 2.362186566400735 + Root 3 : 9.453911249847058 + Root 4 : 10.638802064900350 + Root 5 : 11.231287076986550 + Root 6 : 11.980878487391570 + Root 7 : 13.687917122033890 + Root 8 : 14.451537607606170 + Root 9 : 14.451537607610130 + Root 10 : 14.760512461218860 + Root 11 : 14.760512464775810 + Root 12 : 15.374645022795630 + Root 13 : 16.067241353037500 + Root 14 : 16.067241353053560 + Root 15 : 16.192201746644270 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001280735937822 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001400960866005 + Root 7 not converged, maximum delta is 0.001271424680254 + Root 8 not converged, maximum delta is 0.003105723459649 + Root 9 not converged, maximum delta is 0.003105723459377 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.346053604823072 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.346040540258316 + Root 12 not converged, maximum delta is 0.001264027103294 + Root 13 not converged, maximum delta is 0.089955411312453 + Root 14 not converged, maximum delta is 0.089955411312508 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.393104648342258 Change is -0.000022008743254 + Root 2 : 2.362117869039460 Change is -0.000068697361275 + Root 3 : 9.453871351482775 Change is -0.000039898364285 + Root 4 : 10.638576762255280 Change is -0.000225302645069 + Root 5 : 11.231231459576130 Change is -0.000055617410420 + Root 6 : 11.980622344159310 Change is -0.000256143232261 + Root 7 : 13.687563223721710 Change is -0.000353898312172 + Root 8 : 14.451511974825600 Change is -0.000025632780572 + Root 9 : 14.451511974829480 Change is -0.000025632780645 + Root 10 : 14.760465601858380 Change is -0.000046862917432 + Root 11 : 14.760465603829040 Change is -0.000046857389816 + Root 12 : 15.374280969840190 Change is -0.000364052955437 + Root 13 : 16.067173811873540 Change is -0.000067541163964 + Root 14 : 16.067173811889740 Change is -0.000067541163822 + Root 15 : 16.192154772889390 Change is -0.000046973754877 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 0.256306969045162 + Root 9 not converged, maximum delta is 0.256306969044830 + Root 10 not converged, maximum delta is 0.267840864937935 + Root 11 not converged, maximum delta is 0.267834526635851 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.138081576305652 + Root 14 not converged, maximum delta is 0.138081576304725 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.393104138426817 Change is 0.000000509915441 + Root 2 : 2.362117868640867 Change is -0.000000000398593 + Root 3 : 9.453871341540957 Change is -0.000000009941817 + Root 4 : 10.638576485471770 Change is -0.000000276783506 + Root 5 : 11.231231392463620 Change is -0.000000067112501 + Root 6 : 11.980621865268440 Change is -0.000000478890866 + Root 7 : 13.687563040168780 Change is -0.000000183552938 + Root 8 : 14.451511907258280 Change is -0.000000067567314 + Root 9 : 14.451511907261730 Change is -0.000000067567752 + Root 10 : 14.760465589040660 Change is -0.000000012817722 + Root 11 : 14.760465593749570 Change is -0.000000010079469 + Root 12 : 15.374280386544360 Change is -0.000000583295831 + Root 13 : 16.067173772213970 Change is -0.000000039659571 + Root 14 : 16.067173772250050 Change is -0.000000039639686 + Root 15 : 16.192154516215770 Change is -0.000000256673620 + Iteration 4 Dimension 81 NMult 80 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 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.215459345460726 + Root 9 not converged, maximum delta is 0.215459345460838 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.365943752940201 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.365944862951265 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.149809898042185 + Root 14 not converged, maximum delta is 0.149809898041112 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.393104138427289 Change is -0.000000000000472 + Root 2 : 2.362117868641529 Change is 0.000000000000661 + Root 3 : 9.453871341540957 Change is 0.000000000000000 + Root 4 : 10.638576485471930 Change is 0.000000000000156 + Root 5 : 11.231231392463750 Change is 0.000000000000124 + Root 6 : 11.980621865268430 Change is -0.000000000000008 + Root 7 : 13.687563040168840 Change is 0.000000000000060 + Root 8 : 14.451511907258630 Change is 0.000000000000350 + Root 9 : 14.451511907260910 Change is -0.000000000000819 + Root 10 : 14.760465588959590 Change is -0.000000004789986 + Root 11 : 14.760465589067560 Change is 0.000000000026900 + Root 12 : 15.374280386544350 Change is -0.000000000000012 + Root 13 : 16.067173772214190 Change is 0.000000000000221 + Root 14 : 16.067173772229400 Change is -0.000000000020655 + Root 15 : 16.192154499093910 Change is -0.000000017121860 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.501 Y2= 0.501 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= 2.120 Y2= 1.120 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= 1.002 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= 4 X2= 1.009 Y2= 0.009 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= 1.002 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= 6 X2= 1.031 Y2= 0.031 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= 7 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= 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= 2.000 S2= 2.000 + 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= 2.000 S2= 2.000 + 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= 2.000 S2= 2.000 + ExtSpn: IState= 11 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= 12 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.8803 3.5357 0.2046 + 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 -0.5741 0.3296 0.0967 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -1.3997 0.1397 0.0000 1.9786 0.7789 + 14 -0.1397 -1.3997 0.0000 1.9786 0.7789 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1527 0.0233 0.1791 + 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 0.2035 0.0414 0.0627 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.6335 -0.0632 0.0000 0.4053 0.4577 + 14 0.0632 0.6335 0.0000 0.4053 0.4577 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.2061 2.0651 0.0000 + 14 -2.0651 0.2061 0.0000 + 15 0.3467 -1.9753 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 -0.9956 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 -0.7203 -0.7203 0.2759 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3267 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 -0.2379 -0.2379 -4.0603 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 2.0651 -0.2061 + 14 0.0000 0.0000 0.0000 0.0000 0.2061 2.0651 + 15 0.0000 0.0000 0.0000 0.0000 -2.0738 -0.3639 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 203.9925 -203.9925 0.0000 0.0000 + 14 -203.9925 203.9925 0.0000 0.0000 + 15 0.0002 -0.0002 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 -0.2871 0.2871 0.1914 + 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 -0.1168 0.1168 0.0779 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.8867 -0.0088 0.0000 0.8955 0.5970 + 14 -0.0088 -0.8867 0.0000 0.8955 0.5970 + 15 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: 3.000-?Sym -1.3931 eV -889.99 nm f=-0.0000 =2.000 + 1A -> 2A -0.86518 + 1B -> 2B 0.86518 + 1A <- 2A 0.49972 + 1B <- 2B -0.49972 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.975640877920 + 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 2.3621 eV 524.89 nm f=0.2046 =0.000 + 1A -> 2A 1.02789 + 1B -> 2B 1.02789 + 1A <- 2A -0.74686 + 1B <- 2B -0.74686 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.4539 eV 131.15 nm f=0.0000 =2.000 + 1A -> 3A -0.70658 + 1B -> 3B 0.70658 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.6386 eV 116.54 nm f=0.0000 =2.000 + 1A -> 4A -0.70574 + 1B -> 4B 0.70574 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.2312 eV 110.39 nm f=0.0000 =0.000 + 1A -> 3A 0.70735 + 1B -> 3B 0.70735 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.9806 eV 103.49 nm f=0.0967 =0.000 + 1A -> 2A 0.12615 + 1A -> 4A 0.70649 + 1B -> 2B 0.12615 + 1B -> 4B 0.70649 + 1A <- 2A -0.12248 + 1B <- 2B -0.12248 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.6876 eV 90.58 nm f=0.0000 =2.000 + 1A -> 5A 0.70675 + 1B -> 5B -0.70675 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.4515 eV 85.79 nm f=0.0000 =2.000 + 1A -> 6A 0.38083 + 1A -> 7A 0.59609 + 1B -> 6B -0.68642 + 1B -> 7B -0.17084 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.4515 eV 85.79 nm f=0.0000 =2.000 + 1A -> 6A -0.59609 + 1A -> 7A 0.38083 + 1B -> 6B -0.17084 + 1B -> 7B 0.68642 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.7605 eV 84.00 nm f=0.0000 =2.000 + 1A -> 8A 0.62198 + 1A -> 9A 0.33688 + 1B -> 8B -0.43683 + 1B -> 9B -0.55634 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.7605 eV 84.00 nm f=0.0000 =2.000 + 1A -> 8A 0.33688 + 1A -> 9A -0.62198 + 1B -> 8B 0.55634 + 1B -> 9B -0.43683 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.3743 eV 80.64 nm f=0.0000 =0.000 + 1A -> 5A -0.70702 + 1B -> 5B -0.70702 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 16.0672 eV 77.17 nm f=0.7789 =0.000 + 1A -> 6A 0.21333 + 1A -> 7A -0.67425 + 1B -> 6B -0.57101 + 1B -> 7B 0.41723 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0672 eV 77.17 nm f=0.7789 =0.000 + 1A -> 6A -0.67425 + 1A -> 7A -0.21333 + 1B -> 6B -0.41723 + 1B -> 7B -0.57101 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.1922 eV 76.57 nm f=0.0000 =0.000 + 1A -> 8A 0.65770 + 1A -> 9A 0.25977 + 1B -> 8B 0.36684 + 1B -> 9B 0.60455 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:32:00 2021, MaxMem= 33554432 cpu: 5.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 60 6.614041 + Leave Link 108 at Tue Jan 19 19:32:00 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 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 Tue Jan 19 19:32:00 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 0.1511934882 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:32:00 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= 1.79D-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 Tue Jan 19 19:32:00 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:32:00 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:32:01 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:32:01 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 R1 and R2 ints in memory in canonical form, NReq=8160183. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.923382260968951 + DIIS: error= 1.57D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.923382260968951 IErMin= 1 ErrMin= 1.57D-04 + ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 1.21D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.292 Goal= None Shift= 0.000 + Gap= 1.292 Goal= None Shift= 0.000 + RMSDP=2.17D-05 MaxDP=2.92D-04 OVMax= 5.54D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.923382619298005 Delta-E= -0.000000358329 Rises=F Damp=F + DIIS: error= 1.90D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.923382619298005 IErMin= 2 ErrMin= 1.90D-05 + ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-09 BMatP= 1.21D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-01 0.978D+00 + Coeff: 0.222D-01 0.978D+00 + Gap= 0.043 Goal= None Shift= 0.000 + Gap= 0.043 Goal= None Shift= 0.000 + RMSDP=1.31D-06 MaxDP=3.20D-05 DE=-3.58D-07 OVMax= 6.17D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.923379913586193 Delta-E= 0.000002705712 Rises=F Damp=F + DIIS: error= 1.39D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.923379913586193 IErMin= 1 ErrMin= 1.39D-04 + ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-07 BMatP= 6.18D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.043 Goal= None Shift= 0.000 + Gap= 0.043 Goal= None Shift= 0.000 + RMSDP=1.31D-06 MaxDP=3.20D-05 DE= 2.71D-06 OVMax= 3.62D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.923379868581351 Delta-E= 0.000000045005 Rises=F Damp=F + DIIS: error= 9.85D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin=-0.923379913586193 IErMin= 2 ErrMin= 9.85D-05 + ErrMax= 9.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 6.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.223D+00 0.777D+00 + Coeff: 0.223D+00 0.777D+00 + Gap= 0.043 Goal= None Shift= 0.000 + Gap= 0.043 Goal= None Shift= 0.000 + RMSDP=2.81D-05 MaxDP=6.05D-04 DE= 4.50D-08 OVMax= 3.57D-03 + + Cycle 5 Pass 1 IDiag 1: + E=-0.923366514872440 Delta-E= 0.000013353709 Rises=F Damp=F + DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin=-0.923379913586193 IErMin= 2 ErrMin= 9.85D-05 + ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 1.80D-07 + IDIUse=3 WtCom= 2.38D-01 WtEn= 7.62D-01 + EnCoef did 100 forward-backward iterations + Coeff-Com: -0.253D-01 0.935D+00 0.902D-01 + Coeff-En: 0.665D+00 0.335D+00 0.682D-03 + Coeff: 0.500D+00 0.478D+00 0.220D-01 + Gap= 0.043 Goal= None Shift= 0.000 + Gap= 0.043 Goal= None Shift= 0.000 + RMSDP=1.85D-05 MaxDP=3.97D-04 DE= 1.34D-05 OVMax= 2.35D-03 + + Cycle 6 Pass 1 IDiag 1: + E=-0.923378942795849 Delta-E= -0.000012427923 Rises=F Damp=F + DIIS: error= 2.86D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin=-0.923379913586193 IErMin= 2 ErrMin= 9.85D-05 + ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 1.80D-07 + IDIUse=3 WtCom= 3.72D-01 WtEn= 6.28D-01 + Coeff-Com: -0.786D-02-0.992D+00-0.907D+00 0.291D+01 + Coeff-En: 0.000D+00 0.761D+00 0.000D+00 0.239D+00 + Coeff: -0.292D-02 0.109D+00-0.337D+00 0.123D+01 + Gap= 0.043 Goal= None Shift= 0.000 + Gap= 0.043 Goal= None Shift= 0.000 + RMSDP=5.68D-06 MaxDP=1.24D-04 DE=-1.24D-05 OVMax= 7.23D-04 + + Cycle 7 Pass 1 IDiag 1: + E=-0.923379949093796 Delta-E= -0.000001006298 Rises=F Damp=F + DIIS: error= 5.89D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.923379949093796 IErMin= 5 ErrMin= 5.89D-05 + ErrMax= 5.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-08 BMatP= 1.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.454D-03 0.968D-02-0.401D-01-0.818D-01 0.111D+01 + Coeff: 0.454D-03 0.968D-02-0.401D-01-0.818D-01 0.111D+01 + Gap= 0.043 Goal= None Shift= 0.000 + Gap= 0.043 Goal= None Shift= 0.000 + RMSDP=1.47D-06 MaxDP=3.27D-05 DE=-1.01D-06 OVMax= 1.92D-04 + + Cycle 8 Pass 1 IDiag 1: + E=-0.923379993604061 Delta-E= -0.000000044510 Rises=F Damp=F + DIIS: error= 5.30D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.923379993604061 IErMin= 6 ErrMin= 5.30D-07 + ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-12 BMatP= 6.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.575D-03 0.138D-01-0.468D-01-0.106D+00 0.135D+01-0.215D+00 + Coeff: 0.575D-03 0.138D-01-0.468D-01-0.106D+00 0.135D+01-0.215D+00 + Gap= 0.043 Goal= None Shift= 0.000 + Gap= 0.043 Goal= None Shift= 0.000 + RMSDP=4.02D-08 MaxDP=8.54D-07 DE=-4.45D-08 OVMax= 5.13D-06 + + Cycle 9 Pass 1 IDiag 1: + E=-0.923379993592119 Delta-E= 0.000000000012 Rises=F Damp=F + DIIS: error= 7.52D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin=-0.923379993604061 IErMin= 7 ErrMin= 7.52D-08 + ErrMax= 7.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-14 BMatP= 5.24D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-06-0.241D-02-0.109D-02 0.574D-02-0.131D-01-0.136D+00 + Coeff-Com: 0.115D+01 + Coeff: -0.198D-06-0.241D-02-0.109D-02 0.574D-02-0.131D-01-0.136D+00 + Coeff: 0.115D+01 + Gap= 0.043 Goal= None Shift= 0.000 + Gap= 0.043 Goal= None Shift= 0.000 + RMSDP=5.54D-09 MaxDP=1.36D-07 DE= 1.19D-11 OVMax= 7.41D-07 + + SCF Done: E(UB3LYP) = -0.923379993592 A.U. after 9 cycles + NFock= 9 Conv=0.55D-08 -V/T= 2.1177 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.261111999248D-01 PE=-2.134394086769D+00 EE= 2.337094050835D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:32:03 2021, MaxMem= 33554432 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.43038606D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12367590D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.43038606D-01 + + Leave Link 801 at Tue Jan 19 19:32:03 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.352174547505424 + Root 2 : 2.289277296346885 + Root 3 : 9.421544098080563 + Root 4 : 10.630576360810590 + Root 5 : 11.188875380481000 + Root 6 : 11.978254881258410 + Root 7 : 13.772452656341270 + Root 8 : 14.458034833289660 + Root 9 : 14.458034833292120 + Root 10 : 14.728744417370190 + Root 11 : 14.728744523633590 + Root 12 : 15.458462786154940 + Root 13 : 16.070662849885530 + Root 14 : 16.070662849897470 + Root 15 : 16.163771643791140 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001293156864257 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001306547724278 + Root 7 not converged, maximum delta is 0.001238712464004 + Root 8 not converged, maximum delta is 0.213995122513795 + Root 9 not converged, maximum delta is 0.213995122513835 + Root 10 not converged, maximum delta is 0.430891073924805 + Root 11 not converged, maximum delta is 0.430898386681845 + Root 12 not converged, maximum delta is 0.001210689284315 + Root 13 not converged, maximum delta is 0.156296191555918 + Root 14 not converged, maximum delta is 0.156296191555798 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.352189952631346 Change is -0.000015405125921 + Root 2 : 2.289209363615045 Change is -0.000067932731840 + Root 3 : 9.421508468514347 Change is -0.000035629566217 + Root 4 : 10.630401714734370 Change is -0.000174646076218 + Root 5 : 11.188824409392400 Change is -0.000050971088604 + Root 6 : 11.978031319405880 Change is -0.000223561852532 + Root 7 : 13.772127982975810 Change is -0.000324673365455 + Root 8 : 14.457985068792870 Change is -0.000049764496784 + Root 9 : 14.457985068795010 Change is -0.000049764497110 + Root 10 : 14.728700100571600 Change is -0.000044316798586 + Root 11 : 14.728700142754280 Change is -0.000044380879318 + Root 12 : 15.458121150528420 Change is -0.000341635626519 + Root 13 : 16.070573702417420 Change is -0.000089147468117 + Root 14 : 16.070573702427930 Change is -0.000089147469540 + Root 15 : 16.163711172788950 Change is -0.000060471002188 + Iteration 3 Dimension 78 NMult 60 NNew 18 + CISAX will form 18 AO SS matrices at one time. + NMat= 18 NSing= 18 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 0.197155434298607 + Root 9 not converged, maximum delta is 0.197155434298702 + Root 10 not converged, maximum delta is 0.516840889405701 + Root 11 not converged, maximum delta is 0.516845128373764 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.229889499829865 + Root 14 not converged, maximum delta is 0.229889499829691 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.352188977293120 Change is 0.000000975338226 + Root 2 : 2.289209363450681 Change is -0.000000000164364 + Root 3 : 9.421508460132573 Change is -0.000000008381773 + Root 4 : 10.630401608442030 Change is -0.000000106292343 + Root 5 : 11.188824336569070 Change is -0.000000072823330 + Root 6 : 11.978030968093640 Change is -0.000000351312236 + Root 7 : 13.772127823197510 Change is -0.000000159778297 + Root 8 : 14.457984942414740 Change is -0.000000126378137 + Root 9 : 14.457984942415920 Change is -0.000000126379091 + Root 10 : 14.728699915073050 Change is -0.000000185498550 + Root 11 : 14.728699918281280 Change is -0.000000224472993 + Root 12 : 15.458120567434920 Change is -0.000000583093504 + Root 13 : 16.070573460749110 Change is -0.000000241668304 + Root 14 : 16.070573460760580 Change is -0.000000241667347 + Root 15 : 16.163711050300630 Change is -0.000000122488321 + Iteration 4 Dimension 82 NMult 78 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 not converged, maximum delta is 0.474417506315492 + Root 9 not converged, maximum delta is 0.474417506315284 + Root 10 not converged, maximum delta is 0.142535933041032 + Root 11 not converged, maximum delta is 0.142530799866573 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.318375286132212 + Root 14 not converged, maximum delta is 0.318375286131921 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.352188977287861 Change is 0.000000000005259 + Root 2 : 2.289209363450358 Change is -0.000000000000323 + Root 3 : 9.421508460132573 Change is 0.000000000000000 + Root 4 : 10.630401608441940 Change is -0.000000000000085 + Root 5 : 11.188824336569140 Change is 0.000000000000074 + Root 6 : 11.978030968093680 Change is 0.000000000000041 + Root 7 : 13.772127823197520 Change is 0.000000000000009 + Root 8 : 14.457984942364690 Change is -0.000000000050044 + Root 9 : 14.457984942366670 Change is -0.000000000049246 + Root 10 : 14.728699914492720 Change is -0.000000000580330 + Root 11 : 14.728699915025820 Change is -0.000000003255457 + Root 12 : 15.458120567434880 Change is -0.000000000000036 + Root 13 : 16.070573460265120 Change is -0.000000000483988 + Root 14 : 16.070573460272290 Change is -0.000000000488296 + Root 15 : 16.163711003673940 Change is -0.000000046626691 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.534 Y2= 0.534 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= 2.175 Y2= 1.175 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= 1.002 Y2= 0.002 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= 1.009 Y2= 0.009 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= 1.002 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= 6 X2= 1.031 Y2= 0.031 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= 7 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= 8 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= 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 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= 12 X2= 1.000 Y2= 0.000 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.8722 3.5052 0.1966 + 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 -0.5745 0.3301 0.0969 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -1.0410 -0.9451 0.0000 1.9769 0.7783 + 14 -0.9451 1.0410 0.0000 1.9769 0.7783 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1467 0.0215 0.1707 + 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 0.2027 0.0411 0.0623 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.4715 0.4281 0.0000 0.4055 0.4578 + 14 0.4281 -0.4715 0.0000 0.4055 0.4578 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 -1.4156 1.5591 0.0000 + 14 1.5591 1.4156 0.0000 + 15 0.3528 -2.0086 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 -0.9706 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 -0.7187 -0.7187 0.2723 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3409 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 -0.2322 -0.2322 -4.1326 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 1.5591 1.4156 + 14 0.0000 0.0000 0.0000 0.0000 1.4156 -1.5591 + 15 0.0000 0.0000 0.0000 0.0000 -2.1005 -0.3690 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 -1042.0881 1042.0882 0.0000 0.0000 + 14 1042.0881 -1042.0882 0.0000 0.0000 + 15 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 -0.2747 0.2747 0.1832 + 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 -0.1165 0.1165 0.0777 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.4908 -0.4046 0.0000 0.8954 0.5969 + 14 -0.4046 -0.4908 0.0000 0.8954 0.5969 + 15 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: 3.000-?Sym -1.3522 eV -916.91 nm f=-0.0000 =2.000 + 1A -> 2A -0.87450 + 1B -> 2B 0.87450 + 1A <- 2A 0.51563 + 1B <- 2B -0.51563 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.973072026317 + 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 2.2892 eV 541.60 nm f=0.1966 =0.000 + 1A -> 2A 1.04123 + 1B -> 2B 1.04123 + 1A <- 2A -0.76507 + 1B <- 2B -0.76507 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.4215 eV 131.60 nm f=0.0000 =2.000 + 1A -> 3A -0.70668 + 1B -> 3B 0.70668 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.6304 eV 116.63 nm f=0.0000 =2.000 + 1A -> 4A -0.70579 + 1B -> 4B 0.70579 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.1888 eV 110.81 nm f=0.0000 =0.000 + 1A -> 3A 0.70736 + 1B -> 3B 0.70736 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.9780 eV 103.51 nm f=0.0969 =0.000 + 1A -> 2A 0.12651 + 1A -> 4A 0.70653 + 1B -> 2B 0.12651 + 1B -> 4B 0.70653 + 1A <- 2A -0.12317 + 1B <- 2B -0.12317 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.7721 eV 90.03 nm f=0.0000 =2.000 + 1A -> 5A 0.70686 + 1B -> 5B -0.70686 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.4580 eV 85.75 nm f=0.0000 =2.000 + 1A -> 7A 0.70678 + 1B -> 6B -0.45438 + 1B -> 7B -0.54213 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.4580 eV 85.75 nm f=0.0000 =2.000 + 1A -> 6A -0.70678 + 1B -> 6B 0.54213 + 1B -> 7B -0.45438 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.7287 eV 84.18 nm f=0.0000 =2.000 + 1A -> 8A -0.29143 + 1A -> 9A 0.64452 + 1B -> 8B 0.70202 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.7287 eV 84.18 nm f=0.0000 =2.000 + 1A -> 8A -0.64452 + 1A -> 9A -0.29143 + 1B -> 9B 0.70202 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.4581 eV 80.21 nm f=0.0000 =0.000 + 1A -> 5A -0.70703 + 1B -> 5B -0.70703 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 16.0706 eV 77.15 nm f=0.7783 =0.000 + 1A -> 6A -0.37631 + 1A -> 7A -0.59877 + 1B -> 6B -0.68131 + 1B -> 7B -0.18958 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0706 eV 77.15 nm f=0.7783 =0.000 + 1A -> 6A 0.59877 + 1A -> 7A -0.37631 + 1B -> 6B 0.18958 + 1B -> 7B -0.68131 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.1637 eV 76.71 nm f=0.0000 =0.000 + 1A -> 8A -0.70340 + 1B -> 8B -0.42818 + 1B -> 9B -0.56278 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:32:10 2021, MaxMem= 33554432 cpu: 6.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 61 6.708528 + Leave Link 108 at Tue Jan 19 19:32:10 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 3.550000( 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 Tue Jan 19 19:32:10 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 0.1490640024 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:32:11 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 Tue Jan 19 19:32:11 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:32:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:32:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:32:11 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 R1 and R2 ints in memory in canonical form, NReq=8160101. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.922371437481874 + DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.922371437481874 IErMin= 1 ErrMin= 1.29D-04 + ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-07 BMatP= 9.62D-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= 1.289 Goal= None Shift= 0.000 + Gap= 1.289 Goal= None Shift= 0.000 + RMSDP=1.82D-05 MaxDP=2.72D-04 OVMax= 5.25D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.922371746906836 Delta-E= -0.000000309425 Rises=F Damp=F + DIIS: error= 1.80D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.922371746906836 IErMin= 2 ErrMin= 1.80D-05 + ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-09 BMatP= 9.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.273D-01 0.973D+00 + Coeff: 0.273D-01 0.973D+00 + Gap= 0.042 Goal= None Shift= 0.000 + Gap= 0.042 Goal= None Shift= 0.000 + RMSDP=1.17D-06 MaxDP=2.63D-05 DE=-3.09D-07 OVMax= 5.33D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.922371848418052 Delta-E= -0.000000101511 Rises=F Damp=F + DIIS: error= 1.13D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.922371848418052 IErMin= 1 ErrMin= 1.13D-04 + ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 4.62D-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= 0.042 Goal= None Shift= 0.000 + Gap= 0.042 Goal= None Shift= 0.000 + RMSDP=1.17D-06 MaxDP=2.63D-05 DE=-1.02D-07 OVMax= 1.15D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.922371908264835 Delta-E= -0.000000059847 Rises=F Damp=F + DIIS: error= 3.74D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.922371908264835 IErMin= 2 ErrMin= 3.74D-06 + ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-10 BMatP= 4.62D-07 + 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= 0.042 Goal= None Shift= 0.000 + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV. + Gap= 0.042 Goal= None Shift= 0.000 + RMSDP=5.38D-07 MaxDP=1.11D-05 DE=-5.98D-08 OVMax= 2.42D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.922371907708218 Delta-E= 0.000000000557 Rises=F Damp=F + DIIS: error= 7.03D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.922371908264835 IErMin= 2 ErrMin= 3.74D-06 + ErrMax= 7.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-10 BMatP= 5.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.218D-01 0.811D+00 0.211D+00 + Coeff: -0.218D-01 0.811D+00 0.211D+00 + Gap= 0.042 Goal= None Shift= 0.000 + Gap= 0.042 Goal= None Shift= 0.000 + RMSDP=5.60D-07 MaxDP=1.21D-05 DE= 5.57D-10 OVMax= 7.13D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.922371905283157 Delta-E= 0.000000002425 Rises=F Damp=F + DIIS: error= 1.55D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin=-0.922371908264835 IErMin= 2 ErrMin= 3.74D-06 + ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 5.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.768D-03-0.393D-01 0.713D+00 0.325D+00 + Coeff: 0.768D-03-0.393D-01 0.713D+00 0.325D+00 + Gap= 0.042 Goal= None Shift= 0.000 + Gap= 0.042 Goal= None Shift= 0.000 + RMSDP=3.85D-07 MaxDP=8.46D-06 DE= 2.43D-09 OVMax= 4.98D-05 + + Cycle 7 Pass 1 IDiag 1: + E=-0.922371908339984 Delta-E= -0.000000003057 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.922371908339984 IErMin= 5 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 5.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.732D-03-0.375D-01 0.680D+00 0.310D+00 0.468D-01 + Coeff: 0.732D-03-0.375D-01 0.680D+00 0.310D+00 0.468D-01 + Gap= 0.042 Goal= None Shift= 0.000 + Gap= 0.042 Goal= None Shift= 0.000 + RMSDP=1.90D-09 MaxDP=4.07D-08 DE=-3.06D-09 OVMax= 2.42D-07 + + SCF Done: E(UB3LYP) = -0.922371908340 A.U. after 7 cycles + NFock= 7 Conv=0.19D-08 -V/T= 2.1139 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.280546408211D-01 PE=-2.131135052304D+00 EE= 2.316445007230D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:32:13 2021, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12361890D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.41797805D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12361890D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.41797805D-01 + + Leave Link 801 at Tue Jan 19 19:32:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.312164739562771 + Root 2 : 2.218429329031602 + Root 3 : 9.392346108529008 + Root 4 : 10.623606828637960 + Root 5 : 11.149302071443330 + Root 6 : 11.977479327611820 + Root 7 : 13.851092106017350 + Root 8 : 14.462975525723340 + Root 9 : 14.462975525729560 + Root 10 : 14.699613061919780 + Root 11 : 14.699613074758000 + Root 12 : 15.536518782074270 + Root 13 : 16.072803176394800 + Root 14 : 16.072803176410580 + Root 15 : 16.137906521660480 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001169313214198 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001186479779897 + Root 7 not converged, maximum delta is 0.001180174207405 + Root 8 not converged, maximum delta is 0.004556537000257 + Root 9 not converged, maximum delta is 0.004556537000459 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.491688460693569 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.491679348851494 + Root 12 not converged, maximum delta is 0.001135902949879 + Root 13 not converged, maximum delta is 0.152051235375202 + Root 14 not converged, maximum delta is 0.152051235374840 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.312181202732196 Change is -0.000016463169425 + Root 2 : 2.218361922264785 Change is -0.000067406766816 + Root 3 : 9.392314064811467 Change is -0.000032043717542 + Root 4 : 10.623450439197280 Change is -0.000156389440678 + Root 5 : 11.149254784515850 Change is -0.000047286927478 + Root 6 : 11.977286387485560 Change is -0.000192940126261 + Root 7 : 13.850801969479620 Change is -0.000290136537728 + Root 8 : 14.462963261377370 Change is -0.000012264345967 + Root 9 : 14.462963261401290 Change is -0.000012264328273 + Root 10 : 14.699553061839350 Change is -0.000060012918651 + Root 11 : 14.699553090735130 Change is -0.000059971184640 + Root 12 : 15.536204039867780 Change is -0.000314742206490 + Root 13 : 16.072707478711380 Change is -0.000095697683419 + Root 14 : 16.072707478725490 Change is -0.000095697685090 + Root 15 : 16.137864974343520 Change is -0.000041547316961 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 0.041692480354445 + Root 9 not converged, maximum delta is 0.041692480230774 + Root 10 not converged, maximum delta is 0.477464853270512 + Root 11 not converged, maximum delta is 0.477453760738969 + Root 12 has converged. + Root 13 has converged. + Root 14 has converged. + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.312179396884183 Change is 0.000001805848013 + Root 2 : 2.218361922185704 Change is -0.000000000079081 + Root 3 : 9.392314058028820 Change is -0.000000006782646 + Root 4 : 10.623450306043880 Change is -0.000000133153408 + Root 5 : 11.149254701941100 Change is -0.000000082574755 + Root 6 : 11.977286131808730 Change is -0.000000255676825 + Root 7 : 13.850801828696870 Change is -0.000000140782755 + Root 8 : 14.462963243205550 Change is -0.000000018171821 + Root 9 : 14.462963243616680 Change is -0.000000017784616 + Root 10 : 14.699553005946480 Change is -0.000000055892861 + Root 11 : 14.699553013042800 Change is -0.000000077692338 + Root 12 : 15.536203488849710 Change is -0.000000551018065 + Root 13 : 16.072706931736270 Change is -0.000000546975105 + Root 14 : 16.072706931749560 Change is -0.000000546975933 + Root 15 : 16.137864591795710 Change is -0.000000382547812 + Iteration 4 Dimension 81 NMult 80 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 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.143341725668158 + Root 9 not converged, maximum delta is 0.143341725544107 + Root 10 not converged, maximum delta is 0.498422494495667 + Root 11 not converged, maximum delta is 0.498420394412734 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.303873845422607 + Root 14 not converged, maximum delta is 0.303873845407975 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.312179396882930 Change is 0.000000000001253 + Root 2 : 2.218361922185222 Change is -0.000000000000482 + Root 3 : 9.392314058028891 Change is 0.000000000000071 + Root 4 : 10.623450306043860 Change is -0.000000000000015 + Root 5 : 11.149254701941150 Change is 0.000000000000059 + Root 6 : 11.977286131808730 Change is -0.000000000000008 + Root 7 : 13.850801828696820 Change is -0.000000000000045 + Root 8 : 14.462963243205690 Change is 0.000000000000142 + Root 9 : 14.462963243210900 Change is -0.000000000405775 + Root 10 : 14.699553005747110 Change is -0.000000000199373 + Root 11 : 14.699553006199790 Change is -0.000000006843012 + Root 12 : 15.536203488849710 Change is 0.000000000000000 + Root 13 : 16.072706931735660 Change is -0.000000000000613 + Root 14 : 16.072706931749700 Change is 0.000000000000145 + Root 15 : 16.137864590100090 Change is -0.000000001695621 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.567 Y2= 0.567 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= 2.232 Y2= 1.232 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= 1.002 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= 4 X2= 1.010 Y2= 0.010 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=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.032 Y2= 0.032 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= 7 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= 8 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= 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 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= 12 X2= 1.000 Y2= 0.000 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.8638 3.4738 0.1888 + 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 -0.5739 0.3294 0.0967 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -1.3559 -0.3697 0.0000 1.9753 0.7778 + 14 -0.3697 1.3559 0.0000 1.9753 0.7778 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1409 0.0199 0.1625 + 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 0.2016 0.0406 0.0615 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.6145 0.1676 0.0000 0.4057 0.4579 + 14 0.1676 -0.6145 0.0000 0.4057 0.4579 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 -0.5621 2.0612 0.0000 + 14 2.0612 0.5621 0.0000 + 15 0.3594 -2.0416 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 -0.9456 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 -0.7176 -0.7176 0.2650 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3522 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 -0.2260 -0.2260 -4.2046 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 2.0612 0.5621 + 14 0.0000 0.0000 0.0000 0.0000 0.5621 -2.0612 + 15 0.0000 0.0000 0.0000 0.0000 -2.1275 -0.3745 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 -0.0005 -0.0002 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 -538.9473 538.9467 0.0000 -0.0002 + 14 538.9467 -538.9467 0.0000 0.0000 + 15 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 -0.2627 0.2627 0.1751 + 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 -0.1157 0.1157 0.0771 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.8332 -0.0620 0.0000 0.8952 0.5968 + 14 -0.0620 -0.8332 0.0000 0.8952 0.5968 + 15 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: 3.000-?Sym -1.3122 eV -944.87 nm f=-0.0000 =2.000 + 1A -> 2A -0.88407 + 1B -> 2B -0.88407 + 1A <- 2A 0.53166 + 1B <- 2B 0.53166 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.970593615976 + 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 2.2184 eV 558.90 nm f=0.1888 =0.000 + 1A -> 2A 1.05490 + 1B -> 2B -1.05490 + 1A <- 2A -0.78352 + 1B <- 2B 0.78352 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.3923 eV 132.01 nm f=0.0000 =2.000 + 1A -> 3A -0.70676 + 1B -> 3B 0.70676 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.6235 eV 116.71 nm f=0.0000 =2.000 + 1A -> 4A -0.70584 + 1B -> 4B -0.70584 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.1493 eV 111.20 nm f=0.0000 =0.000 + 1A -> 3A 0.70738 + 1B -> 3B 0.70738 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.9773 eV 103.52 nm f=0.0967 =0.000 + 1A -> 2A 0.12692 + 1A -> 4A 0.70658 + 1B -> 2B -0.12692 + 1B -> 4B -0.70658 + 1A <- 2A -0.12389 + 1B <- 2B 0.12389 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.8508 eV 89.51 nm f=0.0000 =2.000 + 1A -> 5A 0.70694 + 1B -> 5B -0.70694 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.4630 eV 85.73 nm f=0.0000 =2.000 + 1A -> 6A 0.55340 + 1A -> 7A 0.44058 + 1B -> 6B -0.62482 + 1B -> 7B -0.33161 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.4630 eV 85.73 nm f=0.0000 =2.000 + 1A -> 6A 0.44058 + 1A -> 7A -0.55340 + 1B -> 6B -0.33161 + 1B -> 7B 0.62482 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.6996 eV 84.35 nm f=0.0000 =2.000 + 1A -> 9A -0.70594 + 1B -> 8B -0.68833 + 1B -> 9B -0.16290 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.6996 eV 84.35 nm f=0.0000 =2.000 + 1A -> 8A 0.70594 + 1B -> 8B -0.16290 + 1B -> 9B 0.68833 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.5362 eV 79.80 nm f=0.0000 =0.000 + 1A -> 5A -0.70704 + 1B -> 5B -0.70704 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 16.0727 eV 77.14 nm f=0.7778 =0.000 + 1A -> 6A -0.58455 + 1A -> 7A -0.39802 + 1B -> 6B -0.64764 + 1B -> 7B -0.28406 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0727 eV 77.14 nm f=0.7778 =0.000 + 1A -> 6A -0.39802 + 1A -> 7A 0.58455 + 1B -> 6B -0.28406 + 1B -> 7B 0.64764 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.1379 eV 76.83 nm f=0.0000 =0.000 + 1A -> 9A -0.70707 + 1B -> 8B 0.69519 + 1B -> 9B 0.12946 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:32:20 2021, MaxMem= 33554432 cpu: 5.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 62 6.803014 + Leave Link 108 at Tue Jan 19 19:32:20 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 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 Tue Jan 19 19:32:20 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 0.1469936691 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:32:20 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= 1.79D-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 Tue Jan 19 19:32:20 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:32:20 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:32:20 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:32:21 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 R1 and R2 ints in memory in canonical form, NReq=8160073. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.921414768773208 + DIIS: error= 1.09D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.921414768773208 IErMin= 1 ErrMin= 1.09D-04 + ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-07 BMatP= 7.98D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.287 Goal= None Shift= 0.000 + Gap= 1.287 Goal= None Shift= 0.000 + RMSDP=1.56D-05 MaxDP=2.60D-04 OVMax= 4.97D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.921415040440941 Delta-E= -0.000000271668 Rises=F Damp=F + DIIS: error= 1.70D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.921415040440941 IErMin= 2 ErrMin= 1.70D-05 + ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-09 BMatP= 7.98D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-01 0.970D+00 + Coeff: 0.300D-01 0.970D+00 + Gap= 0.041 Goal= None Shift= 0.000 + Gap= 0.041 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.03D-05 DE=-2.72D-07 OVMax= 6.03D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.921417799576097 Delta-E= -0.000002759135 Rises=F Damp=F + DIIS: error= 9.45D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.921417799576097 IErMin= 1 ErrMin= 9.45D-05 + ErrMax= 9.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 3.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.041 Goal= None Shift= 0.000 + Gap= 0.041 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.03D-05 DE=-2.76D-06 OVMax= 2.09D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.921417865168328 Delta-E= -0.000000065592 Rises=F Damp=F + DIIS: error= 2.05D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.921417865168328 IErMin= 2 ErrMin= 2.05D-05 + ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-09 BMatP= 3.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.885D-02 0.101D+01 + Coeff: -0.885D-02 0.101D+01 + Gap= 0.041 Goal= None Shift= 0.000 + Gap= 0.041 Goal= None Shift= 0.000 + RMSDP=7.81D-06 MaxDP=1.72D-04 DE=-6.56D-08 OVMax= 1.01D-03 + + Cycle 5 Pass 1 IDiag 1: + E=-0.921418382171978 Delta-E= -0.000000517004 Rises=F Damp=F + DIIS: error= 1.14D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.921418382171978 IErMin= 2 ErrMin= 2.05D-05 + ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 8.35D-09 + IDIUse=3 WtCom= 4.84D-01 WtEn= 5.16D-01 + Coeff-Com: -0.335D-01 0.126D+01-0.230D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.162D-01 0.611D+00 0.405D+00 + Gap= 0.041 Goal= None Shift= 0.000 + Gap= 0.041 Goal= None Shift= 0.000 + RMSDP=1.71D-05 MaxDP=3.80D-04 DE=-5.17D-07 OVMax= 2.26D-03 + + Cycle 6 Pass 1 IDiag 1: + E=-0.921422002942231 Delta-E= -0.000003620770 Rises=F Damp=F + DIIS: error= 3.28D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.921422002942231 IErMin= 2 ErrMin= 2.05D-05 + ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 8.35D-09 + IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01 + Coeff-Com: -0.307D-01 0.115D+01-0.703D-01-0.502D-01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.109D-01 0.409D+00-0.250D-01 0.627D+00 + Gap= 0.041 Goal= None Shift= 0.000 + Gap= 0.041 Goal= None Shift= 0.000 + RMSDP=6.62D-05 MaxDP=1.54D-03 DE=-3.62D-06 OVMax= 9.13D-03 + + Cycle 7 Pass 1 IDiag 1: + E=-0.921467547485613 Delta-E= -0.000045544543 Rises=F Damp=F + DIIS: error= 1.27D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.921467547485613 IErMin= 2 ErrMin= 2.05D-05 + ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 8.35D-09 + IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01 + Coeff-Com: 0.688D-03-0.587D-01 0.141D+01-0.294D+00-0.600D-01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.151D-03-0.128D-01 0.309D+00-0.644D-01 0.768D+00 + Gap= 0.041 Goal= None Shift= 0.000 + Gap= 0.041 Goal= None Shift= 0.000 + RMSDP=3.03D-04 MaxDP=7.81D-03 DE=-4.55D-05 OVMax= 4.58D-02 + + Cycle 8 Pass 1 IDiag 1: + E=-0.922228750450125 Delta-E= -0.000761202965 Rises=F Damp=F + DIIS: error= 6.77D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.922228750450125 IErMin= 2 ErrMin= 2.05D-05 + ErrMax= 6.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-04 BMatP= 8.35D-09 + IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01 + Coeff-Com: 0.907D-03-0.727D-01 0.155D+01-0.432D+00-0.457D-01 0.284D-02 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.199D-03-0.159D-01 0.339D+00-0.947D-01-0.100D-01 0.782D+00 + Gap= 0.041 Goal= None Shift= 0.000 + Gap= 0.042 Goal= None Shift= 0.000 + RMSDP=1.28D-03 MaxDP=3.77D-02 DE=-7.61D-04 OVMax= 2.21D-01 + + Cycle 9 Pass 1 IDiag 1: + E=-0.928106350700156 Delta-E= -0.005877600250 Rises=F Damp=F + DIIS: error= 3.63D-02 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin=-0.928106350700156 IErMin= 2 ErrMin= 2.05D-05 + ErrMax= 3.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 8.35D-09 + 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= 0.077 Goal= None Shift= 0.000 + Gap= 0.033 Goal= None Shift= 0.000 + RMSDP=3.27D-03 MaxDP=1.05D-01 DE=-5.88D-03 OVMax= 5.20D-01 + + Cycle 10 Pass 1 IDiag 1: + E=-0.871356079149050 Delta-E= 0.056750271551 Rises=F Damp=F + DIIS: error= 9.70D-02 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin=-0.928106350700156 IErMin= 2 ErrMin= 2.05D-05 + ErrMax= 9.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-02 BMatP= 8.35D-09 + 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: 0.782D+00 0.218D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff: 0.782D+00 0.218D+00 + Gap= 0.098 Goal= None Shift= 0.000 + Gap= 0.042 Goal= None Shift= 0.000 + RMSDP=3.02D-03 MaxDP=8.77D-02 DE= 5.68D-02 OVMax= 5.29D-01 + + Cycle 11 Pass 1 IDiag 1: + E=-0.993953470002391 Delta-E= -0.122597390853 Rises=F Damp=F + DIIS: error= 1.46D-02 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin=-0.993953470002391 IErMin= 2 ErrMin= 2.05D-05 + ErrMax= 1.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-03 BMatP= 8.35D-09 + 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: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff: 0.000D+00 0.000D+00 0.100D+01 + Gap= 0.189 Goal= None Shift= 0.000 + Gap= 0.195 Goal= None Shift= 0.000 + RMSDP=1.29D-03 MaxDP=3.70D-02 DE=-1.23D-01 OVMax= 1.52D-01 + + Cycle 12 Pass 1 IDiag 1: + E= -1.00463133163887 Delta-E= -0.010677861636 Rises=F Damp=F + DIIS: error= 2.96D-03 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -1.00463133163887 IErMin= 2 ErrMin= 2.05D-05 + ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 8.35D-09 + IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01 + Coeff-Com: 0.101D-02-0.781D-01 0.152D+01-0.396D+00-0.550D-01 0.262D-02 + Coeff-Com: 0.120D-03 0.995D-06 0.209D-04-0.442D-04 + 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: 0.222D-03-0.171D-01 0.334D+00-0.866D-01-0.120D-01 0.574D-03 + Coeff: 0.262D-04 0.218D-06 0.458D-05 0.781D+00 + Gap= 0.191 Goal= None Shift= 0.000 + Gap= 0.189 Goal= None Shift= 0.000 + RMSDP=2.16D-04 MaxDP=1.12D-02 DE=-1.07D-02 OVMax= 1.18D-02 + + Cycle 13 Pass 1 IDiag 1: + E= -1.00450729345166 Delta-E= 0.000124038187 Rises=F Damp=F + DIIS: error= 2.72D-03 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -1.00463133163887 IErMin= 2 ErrMin= 2.05D-05 + ErrMax= 2.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-04 BMatP= 8.35D-09 + IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.990D-03-0.777D-01 0.152D+01-0.385D+00-0.560D-01 0.238D-02 + Coeff-Com: 0.114D-03-0.163D-06 0.427D-04-0.579D-04-0.355D-04 + 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: 0.990D-03-0.777D-01 0.152D+01-0.385D+00-0.560D-01 0.238D-02 + Coeff: 0.114D-03-0.163D-06 0.427D-04-0.579D-04-0.355D-04 + Gap= 0.014 Goal= None Shift= 0.000 + Gap= 0.014 Goal= None Shift= 0.000 + RMSDP=5.31D-03 MaxDP=1.18D-01 DE= 1.24D-04 OVMax= 6.69D-01 + + Cycle 14 Pass 1 IDiag 1: + E=-0.921417861082067 Delta-E= 0.083089432370 Rises=F Damp=F + DIIS: error= 1.87D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=10 EnMin= -1.00463133163887 IErMin=12 ErrMin= 1.87D-05 + ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-09 BMatP= 8.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.994D-03-0.772D-01 0.150D+01-0.378D+00-0.555D-01 0.229D-02 + Coeff-Com: 0.110D-03-0.411D-06 0.457D-04-0.589D-04-0.384D-04 0.112D-01 + Coeff: 0.994D-03-0.772D-01 0.150D+01-0.378D+00-0.555D-01 0.229D-02 + Coeff: 0.110D-03-0.411D-06 0.457D-04-0.589D-04-0.384D-04 0.112D-01 + Gap= 0.041 Goal= None Shift= 0.000 + Gap= 0.041 Goal= None Shift= 0.000 + RMSDP=5.14D-08 MaxDP=1.19D-06 DE= 8.31D-02 OVMax= 6.63D-06 + + Cycle 15 Pass 1 IDiag 1: + E=-0.921417862025909 Delta-E= -0.000000000944 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=10 EnMin= -1.00463133163887 IErMin=12 ErrMin= 1.87D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-09 BMatP= 6.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 13 BigCof= 19.34 CofMax= 10.00 Det=-1.36D-16 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 18.65 CofMax= 10.00 Det=-1.44D-16 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 22.00 CofMax= 10.00 Det=-3.39D-16 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 26.17 CofMax= 10.00 Det=-1.58D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 25.89 CofMax= 10.00 Det=-1.37D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 25.82 CofMax= 10.00 Det=-2.31D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 27.43 CofMax= 10.00 Det=-3.56D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 30.87 CofMax= 10.00 Det=-2.24D-13 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 31.11 CofMax= 10.00 Det=-5.31D-13 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 31.22 CofMax= 10.00 Det=-1.06D-12 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 31.01 CofMax= 10.00 Det=-1.34D-12 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 31.13 CofMax= 10.00 Det=-6.79D-12 + Coeff-Com: 0.311D+02-0.301D+02 + Coeff: 0.311D+02-0.301D+02 + Gap= 0.041 Goal= None Shift= 0.000 + Gap= 0.041 Goal= None Shift= 0.000 + RMSDP=1.59D-06 MaxDP=3.64D-05 DE=-9.44D-10 OVMax= 2.06D-04 + + Cycle 16 Pass 1 IDiag 1: + E=-0.921417847083369 Delta-E= 0.000000014943 Rises=F Damp=F + DIIS: error= 1.02D-07 at cycle 14 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.921417862025909 IErMin= 3 ErrMin= 1.02D-07 + ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 6.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.316D+01-0.306D+01 0.902D+00 + Coeff: 0.316D+01-0.306D+01 0.902D+00 + Gap= 0.041 Goal= None Shift= 0.000 + Gap= 0.041 Goal= None Shift= 0.000 + RMSDP=1.22D-08 MaxDP=4.01D-07 DE= 1.49D-08 OVMax= 2.10D-06 + + Cycle 17 Pass 1 IDiag 1: + E=-0.921417847081172 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 3.97D-07 at cycle 15 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin=-0.921417862025909 IErMin= 3 ErrMin= 1.02D-07 + ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 1.43D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.258D+01-0.250D+01 0.854D+00 0.665D-01 + Coeff: 0.258D+01-0.250D+01 0.854D+00 0.665D-01 + Gap= 0.041 Goal= None Shift= 0.000 + Gap= 0.041 Goal= None Shift= 0.000 + RMSDP=9.98D-09 MaxDP=2.31D-07 DE= 2.20D-12 OVMax= 1.35D-06 + + SCF Done: E(UB3LYP) = -0.921417847081 A.U. after 17 cycles + NFock= 17 Conv=0.10D-07 -V/T= 2.1102 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.299400604720D-01 PE=-2.127996818720D+00 EE= 2.296452421138D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:32:25 2021, MaxMem= 33554432 cpu: 2.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12356392D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.40619233D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12356393D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.40619233D-01 + + Leave Link 801 at Tue Jan 19 19:32:25 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 8 was old state 9 + New state 9 was old state 8 + New state 10 was old state 11 + New state 11 was old state 10 + Excitation Energies [eV] at current iteration: + Root 1 : -1.273068759536763 + Root 2 : 2.149584452132324 + Root 3 : 9.366220834015824 + Root 4 : 10.617756433537400 + Root 5 : 11.112629552974870 + Root 6 : 11.978441784594710 + Root 7 : 13.923471017436500 + Root 8 : 14.466605154140030 + Root 9 : 14.466605154171020 + Root 10 : 14.672865778810820 + Root 11 : 14.672867610677810 + Root 12 : 15.608350418995310 + Root 13 : 16.073766353346910 + Root 14 : 16.073766353360290 + Root 15 : 16.114469854575720 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001022589797615 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001050620287919 + Root 7 not converged, maximum delta is 0.001102086617424 + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.502577546069970 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.502577546079263 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.402550571589178 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.402539706160434 + Root 12 not converged, maximum delta is 0.001075809791230 + Root 13 not converged, maximum delta is 0.072970971082680 + Root 14 not converged, maximum delta is 0.072970971088609 + Root 15 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.273085620261348 Change is -0.000016860724585 + Root 2 : 2.149517484725993 Change is -0.000066967406331 + Root 3 : 9.366191637177876 Change is -0.000029196837947 + Root 4 : 10.617619337695930 Change is -0.000137095841468 + Root 5 : 11.112583999115290 Change is -0.000045553859572 + Root 6 : 11.978277152602790 Change is -0.000164631991925 + Root 7 : 13.923218333889200 Change is -0.000252683547296 + Root 8 : 14.466568653161620 Change is -0.000036501009397 + Root 9 : 14.466568653168900 Change is -0.000036500971132 + Root 10 : 14.672829028239680 Change is -0.000038582438129 + Root 11 : 14.672829112684870 Change is -0.000036666125953 + Root 12 : 15.607994349733960 Change is -0.000356069261350 + Root 13 : 16.073674678894600 Change is -0.000091674452313 + Root 14 : 16.073674678906730 Change is -0.000091674453557 + Root 15 : 16.114418934244480 Change is -0.000050920331239 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 0.236628196847182 + Root 9 not converged, maximum delta is 0.236628196847127 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.414588376281406 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.414618126413937 + Root 12 has converged. + No map to state 13 + New state 14 was old state 13 + Root 14 not converged, maximum delta is 0.030554657013846 + New state 15 was old state 14 + Root 15 not converged, maximum delta is 0.030554657014113 + Excitation Energies [eV] at current iteration: + Root 1 : -1.273083103134338 Change is 0.000002517127010 + Root 2 : 2.149517484582499 Change is -0.000000000143494 + Root 3 : 9.366191631614834 Change is -0.000000005563041 + Root 4 : 10.617619161804830 Change is -0.000000175891100 + Root 5 : 11.112583912320920 Change is -0.000000086794375 + Root 6 : 11.978276956504920 Change is -0.000000196097861 + Root 7 : 13.923218205471040 Change is -0.000000128418157 + Root 8 : 14.466568534749190 Change is -0.000000118412432 + Root 9 : 14.466568534754130 Change is -0.000000118414770 + Root 10 : 14.672828832865950 Change is -0.000000279818926 + Root 11 : 14.672828940473550 Change is -0.000000087766137 + Root 12 : 15.607993869914060 Change is -0.000000479819895 + Root 13 : 15.997742937815150 + Root 14 : 16.073674240004720 Change is -0.000000438889876 + Root 15 : 16.073674240021090 Change is -0.000000438885647 + Iteration 4 Dimension 84 NMult 80 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 not converged, maximum delta is 0.087076104708809 + Root 9 not converged, maximum delta is 0.087076104708725 + Root 10 not converged, maximum delta is 0.048758441332355 + Root 11 not converged, maximum delta is 0.048737955930820 + Root 12 has converged. + Root 13 not converged, maximum delta is 0.003533234365125 + Root 14 not converged, maximum delta is 0.286448455837179 + Root 15 not converged, maximum delta is 0.286448455837267 + Excitation Energies [eV] at current iteration: + Root 1 : -1.273082763579068 Change is 0.000000339555270 + Root 2 : 2.149517484582231 Change is -0.000000000000268 + Root 3 : 9.366191631614992 Change is 0.000000000000157 + Root 4 : 10.617619161777100 Change is -0.000000000027733 + Root 5 : 11.112583912320900 Change is -0.000000000000015 + Root 6 : 11.978276956504940 Change is 0.000000000000014 + Root 7 : 13.923218205471170 Change is 0.000000000000130 + Root 8 : 14.466568534749890 Change is 0.000000000000698 + Root 9 : 14.466568534754160 Change is 0.000000000000024 + Root 10 : 14.672828832015560 Change is -0.000000000850389 + Root 11 : 14.672828832776350 Change is -0.000000107697193 + Root 12 : 15.607993869914140 Change is 0.000000000000073 + Root 13 : 15.987219046920240 Change is -0.010523890894906 + Root 14 : 16.073674240006220 Change is 0.000000000001501 + Root 15 : 16.073674240016310 Change is -0.000000000004782 + Iteration 5 Dimension 86 NMult 84 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 0.123027771926879 + Root 9 not converged, maximum delta is 0.123027771926890 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.245008933836725 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.245008846810740 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.026656077765073 + Root 15 not converged, maximum delta is 0.026656077765030 + Excitation Energies [eV] at current iteration: + Root 1 : -1.273082718586846 Change is 0.000000044992222 + Root 2 : 2.149517484582882 Change is 0.000000000000650 + Root 3 : 9.366191631614702 Change is -0.000000000000290 + Root 4 : 10.617619161775010 Change is -0.000000000002083 + Root 5 : 11.112583912320680 Change is -0.000000000000222 + Root 6 : 11.978276956505000 Change is 0.000000000000062 + Root 7 : 13.923218205471100 Change is -0.000000000000076 + Root 8 : 14.466568534751110 Change is 0.000000000001224 + Root 9 : 14.466568534753050 Change is -0.000000000001109 + Root 10 : 14.672828832007950 Change is -0.000000000768400 + Root 11 : 14.672828832014730 Change is -0.000000000000825 + Root 12 : 15.607993869914010 Change is -0.000000000000130 + Root 13 : 15.987218910526520 Change is -0.000000136393716 + Root 14 : 16.073674240006580 Change is 0.000000000000350 + Root 15 : 16.073674240015980 Change is -0.000000000000326 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.602 Y2= 0.602 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= 2 X2= 2.291 Y2= 1.291 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= 3 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= 2.000 S2= 2.000 + ExtSpn: IState= 4 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= 2.000 S2= 2.000 + 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= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.032 Y2= 0.032 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= 7 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= 8 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= 9 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 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= 12 X2= 1.000 Y2= 0.000 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= 13 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.8551 3.4414 0.1812 + 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 -0.5722 0.3274 0.0961 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 -1.1199 -0.8483 0.0000 1.9738 0.7773 + 15 -0.8483 1.1199 0.0000 1.9738 0.7773 + 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 -0.1353 0.0183 0.1545 + 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 0.2000 0.0400 0.0606 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.5078 0.3847 0.0000 0.4059 0.4581 + 15 0.3847 -0.5078 0.0000 0.4059 0.4581 + 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 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 -1.3085 1.7274 0.0000 + 15 1.7274 1.3085 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 -0.9205 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 -0.7170 -0.7170 0.2543 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3603 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 -0.2194 -0.2194 -4.2760 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 1.7274 1.3085 + 15 0.0000 0.0000 0.0000 0.0000 1.3085 -1.7274 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 -1036.2512 1036.2512 0.0000 0.0000 + 15 1036.2512 -1036.2512 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 -0.2510 0.2510 0.1673 + 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 -0.1144 0.1144 0.0763 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 -0.5687 -0.3263 0.0000 0.8951 0.5967 + 15 -0.3263 -0.5687 0.0000 0.8951 0.5967 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.2731 eV -973.89 nm f=-0.0000 =2.000 + 1A -> 2A -0.89391 + 1B -> 2B 0.89391 + 1A <- 2A 0.54781 + 1B <- 2B -0.54781 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.968202778164 + 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 2.1495 eV 576.80 nm f=0.1812 =0.000 + 1A -> 2A 1.06888 + 1B -> 2B 1.06888 + 1A <- 2A -0.80221 + 1B <- 2B -0.80221 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.3662 eV 132.37 nm f=0.0000 =2.000 + 1A -> 3A -0.70682 + 1B -> 3B 0.70682 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.6176 eV 116.77 nm f=0.0000 =2.000 + 1A -> 4A -0.70589 + 1B -> 4B 0.70589 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.1126 eV 111.57 nm f=0.0000 =0.000 + 1A -> 3A 0.70739 + 1B -> 3B 0.70739 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.9783 eV 103.51 nm f=0.0961 =0.000 + 1A -> 2A 0.12740 + 1A -> 4A 0.70662 + 1B -> 2B 0.12740 + 1B -> 4B 0.70662 + 1A <- 2A -0.12464 + 1B <- 2B -0.12464 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.9232 eV 89.05 nm f=0.0000 =2.000 + 1A -> 5A 0.70700 + 1B -> 5B -0.70700 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.4666 eV 85.70 nm f=0.0000 =2.000 + 1A -> 6A 0.66758 + 1A -> 7A -0.23388 + 1B -> 6B -0.63948 + 1B -> 7B 0.30237 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.4666 eV 85.70 nm f=0.0000 =2.000 + 1A -> 6A -0.23388 + 1A -> 7A -0.66758 + 1B -> 6B 0.30237 + 1B -> 7B 0.63948 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.6728 eV 84.50 nm f=0.0000 =2.000 + 1A -> 8A 0.33572 + 1A -> 9A -0.62260 + 1B -> 8B -0.13734 + 1B -> 9B 0.69389 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.6728 eV 84.50 nm f=0.0000 =2.000 + 1A -> 8A 0.62260 + 1A -> 9A 0.33572 + 1B -> 8B -0.69389 + 1B -> 9B -0.13734 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.6080 eV 79.44 nm f=0.0000 =0.000 + 1A -> 5A -0.70704 + 1B -> 5B -0.70704 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 15.9872 eV 77.55 nm f=0.0000 =2.000 + 1A -> 10A -0.70713 + 1B -> 10B 0.70713 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0737 eV 77.13 nm f=0.7773 =0.000 + 1A -> 6A -0.67139 + 1A -> 7A -0.22217 + 1B -> 6B -0.69093 + 1B -> 7B -0.15078 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.0737 eV 77.13 nm f=0.7773 =0.000 + 1A -> 6A -0.22217 + 1A -> 7A 0.67139 + 1B -> 6B -0.15078 + 1B -> 7B 0.69093 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:32:32 2021, MaxMem= 33554432 cpu: 6.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 63 6.897500 + Leave Link 108 at Tue Jan 19 19:32:32 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 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 Tue Jan 19 19:32:32 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 0.1449800571 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:32:32 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= 1.79D-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 Tue Jan 19 19:32:32 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:32:32 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:32:32 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:32:33 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 R1 and R2 ints in memory in canonical form, NReq=8160019. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.920509925842736 + DIIS: error= 1.01D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.920509925842736 IErMin= 1 ErrMin= 1.01D-04 + ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-07 BMatP= 7.22D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.285 Goal= None Shift= 0.000 + Gap= 1.285 Goal= None Shift= 0.000 + RMSDP=1.43D-05 MaxDP=2.46D-04 OVMax= 4.70D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.920510169010416 Delta-E= -0.000000243168 Rises=F Damp=F + DIIS: error= 1.60D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.920510169010416 IErMin= 2 ErrMin= 1.60D-05 + ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-09 BMatP= 7.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.277D-01 0.972D+00 + Coeff: 0.277D-01 0.972D+00 + Gap= 0.040 Goal= None Shift= 0.000 + Gap= 0.040 Goal= None Shift= 0.000 + RMSDP=9.74D-07 MaxDP=2.42D-05 DE=-2.43D-07 OVMax= 4.73D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.920514792870781 Delta-E= -0.000004623860 Rises=F Damp=F + DIIS: error= 8.85D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.920514792870781 IErMin= 1 ErrMin= 8.85D-05 + ErrMax= 8.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-07 BMatP= 3.46D-07 + 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=9.74D-07 MaxDP=2.42D-05 DE=-4.62D-06 OVMax= 1.42D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.920514824140148 Delta-E= -0.000000031269 Rises=F Damp=F + DIIS: error= 3.16D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.920514824140148 IErMin= 2 ErrMin= 3.16D-05 + ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 3.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D-01 0.970D+00 + Coeff: 0.296D-01 0.970D+00 + Gap= 0.039 Goal= None Shift= 0.000 + Gap= 0.039 Goal= None Shift= 0.000 + RMSDP=1.21D-05 MaxDP=2.69D-04 DE=-3.13D-08 OVMax= 1.56D-03 + + Cycle 5 Pass 1 IDiag 1: + E=-0.920512167208244 Delta-E= 0.000002656932 Rises=F Damp=F + DIIS: error= 4.61D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.920514824140148 IErMin= 2 ErrMin= 3.16D-05 + ErrMax= 4.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 1.83D-08 + IDIUse=3 WtCom= 3.18D-01 WtEn= 6.82D-01 + Coeff-Com: -0.252D-01 0.960D+00 0.655D-01 + Coeff-En: 0.000D+00 0.965D+00 0.350D-01 + Coeff: -0.800D-02 0.963D+00 0.447D-01 + Gap= 0.039 Goal= None Shift= 0.000 + Gap= 0.039 Goal= None Shift= 0.000 + RMSDP=7.73D-06 MaxDP=1.69D-04 DE= 2.66D-06 OVMax= 9.89D-04 + + Cycle 6 Pass 1 IDiag 1: + E=-0.920514567741694 Delta-E= -0.000002400533 Rises=F Damp=F + DIIS: error= 1.48D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin=-0.920514824140148 IErMin= 2 ErrMin= 3.16D-05 + ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-07 BMatP= 1.83D-08 + IDIUse=3 WtCom= 4.51D-01 WtEn= 5.49D-01 + Coeff-Com: -0.173D-01 0.658D+00-0.101D+00 0.461D+00 + Coeff-En: 0.000D+00 0.845D+00 0.000D+00 0.155D+00 + Coeff: -0.780D-02 0.760D+00-0.457D-01 0.293D+00 + Gap= 0.039 Goal= None Shift= 0.000 + Gap= 0.039 Goal= None Shift= 0.000 + RMSDP=2.85D-06 MaxDP=6.75D-05 DE=-2.40D-06 OVMax= 3.95D-04 + + Cycle 7 Pass 1 IDiag 1: + E=-0.920514826005278 Delta-E= -0.000000258264 Rises=F Damp=F + DIIS: error= 3.71D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.920514826005278 IErMin= 2 ErrMin= 3.16D-05 + ErrMax= 3.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 1.83D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.309D-03-0.134D-01-0.883D+00 0.302D+01-0.112D+01 + Coeff: 0.309D-03-0.134D-01-0.883D+00 0.302D+01-0.112D+01 + Gap= 0.039 Goal= None Shift= 0.000 + Gap= 0.039 Goal= None Shift= 0.000 + RMSDP=9.31D-07 MaxDP=2.81D-05 DE=-2.58D-07 OVMax= 1.65D-04 + + Cycle 8 Pass 1 IDiag 1: + E=-0.920514836550656 Delta-E= -0.000000010545 Rises=F Damp=F + DIIS: error= 7.30D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.920514836550656 IErMin= 6 ErrMin= 7.30D-08 + ErrMax= 7.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 1.83D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.140D-03-0.593D-02-0.118D+00 0.402D+00-0.158D+00 0.879D+00 + Coeff: 0.140D-03-0.593D-02-0.118D+00 0.402D+00-0.158D+00 0.879D+00 + Gap= 0.039 Goal= None Shift= 0.000 + Gap= 0.039 Goal= None Shift= 0.000 + RMSDP=6.23D-09 MaxDP=2.09D-07 DE=-1.05D-08 OVMax= 7.01D-07 + + SCF Done: E(UB3LYP) = -0.920514836551 A.U. after 8 cycles + NFock= 8 Conv=0.62D-08 -V/T= 2.1067 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.317668883088D-01 PE=-2.124970626633D+00 EE= 2.277088446259D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:32:34 2021, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12351268D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.39499361D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12351268D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.39499361D-01 + + Leave Link 801 at Tue Jan 19 19:32:34 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 809553 trying DSYEV. + New state 10 was old state 11 + New state 11 was old state 10 + Excitation Energies [eV] at current iteration: + Root 1 : -1.234893346271586 + Root 2 : 2.082687890081461 + Root 3 : 9.343058967178152 + Root 4 : 10.612838298765230 + Root 5 : 11.078881350465320 + Root 6 : 11.981001751301060 + Root 7 : 13.989438074514680 + Root 8 : 14.468990269028860 + Root 9 : 14.468990269031810 + Root 10 : 14.648403835646930 + Root 11 : 14.648403836403860 + Root 12 : 15.673535139423240 + Root 13 : 15.841125107074730 + Root 14 : 16.073672540284020 + Root 15 : 16.073672540296230 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 not converged, maximum delta is 0.001008384339191 + Root 8 not converged, maximum delta is 0.112065317185031 + Root 9 not converged, maximum delta is 0.112065317185054 + Root 10 not converged, maximum delta is 0.477068443384145 + Root 11 not converged, maximum delta is 0.477068442745307 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.003715969686815 + Root 15 not converged, maximum delta is 0.003715969686821 + Excitation Energies [eV] at current iteration: + Root 1 : -1.234902779891853 Change is -0.000009433620267 + Root 2 : 2.082621436475349 Change is -0.000066453606112 + Root 3 : 9.343035427831882 Change is -0.000023539346270 + Root 4 : 10.612782208867250 Change is -0.000056089897982 + Root 5 : 11.078837990308880 Change is -0.000043360156440 + Root 6 : 11.980862615008590 Change is -0.000139136292473 + Root 7 : 13.989222855873720 Change is -0.000215218640952 + Root 8 : 14.468928202498280 Change is -0.000062066530587 + Root 9 : 14.468928202501100 Change is -0.000062066530708 + Root 10 : 14.648342298836570 Change is -0.000061536810359 + Root 11 : 14.648342298841870 Change is -0.000061537561992 + Root 12 : 15.673215174212620 Change is -0.000319965210618 + Root 13 : 15.840966192761400 Change is -0.000158914313334 + Root 14 : 16.073584420443420 Change is -0.000088119840597 + Root 15 : 16.073584420454090 Change is -0.000088119842141 + Iteration 3 Dimension 74 NMult 60 NNew 14 + CISAX will form 14 AO SS matrices at one time. + NMat= 14 NSing= 14 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 0.096832142840170 + Root 9 not converged, maximum delta is 0.096832142840180 + Root 10 not converged, maximum delta is 0.077821424867557 + Root 11 not converged, maximum delta is 0.077821423403631 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.008771173973905 + Root 15 not converged, maximum delta is 0.008771173973907 + Excitation Energies [eV] at current iteration: + Root 1 : -1.234902779892086 Change is -0.000000000000233 + Root 2 : 2.082621436474520 Change is -0.000000000000829 + Root 3 : 9.343035425739274 Change is -0.000000002092609 + Root 4 : 10.612782208867230 Change is -0.000000000000024 + Root 5 : 11.078837990308760 Change is -0.000000000000125 + Root 6 : 11.980862615008620 Change is 0.000000000000027 + Root 7 : 13.989222711092720 Change is -0.000000144781000 + Root 8 : 14.468928084374070 Change is -0.000000118124210 + Root 9 : 14.468928084376710 Change is -0.000000118124394 + Root 10 : 14.648342230376870 Change is -0.000000068459702 + Root 11 : 14.648342230381760 Change is -0.000000068460110 + Root 12 : 15.673215174212610 Change is -0.000000000000015 + Root 13 : 15.840966192761400 Change is 0.000000000000009 + Root 14 : 16.073583948546690 Change is -0.000000471896727 + Root 15 : 16.073583948558610 Change is -0.000000471895476 + Iteration 4 Dimension 76 NMult 74 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 0.007025281692209 + Root 9 not converged, maximum delta is 0.007025281692212 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.305980953376267 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.305980949480321 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.295049719716649 + Root 15 not converged, maximum delta is 0.295049719716673 + Excitation Energies [eV] at current iteration: + Root 1 : -1.234902779891454 Change is 0.000000000000633 + Root 2 : 2.082621436475310 Change is 0.000000000000790 + Root 3 : 9.343035425739354 Change is 0.000000000000080 + Root 4 : 10.612782208867270 Change is 0.000000000000047 + Root 5 : 11.078837990308760 Change is 0.000000000000008 + Root 6 : 11.980862615008630 Change is 0.000000000000008 + Root 7 : 13.989222711092730 Change is 0.000000000000003 + Root 8 : 14.468928084374100 Change is 0.000000000000027 + Root 9 : 14.468928084376950 Change is 0.000000000000239 + Root 10 : 14.648342217952900 Change is -0.000000012428859 + Root 11 : 14.648342217953900 Change is -0.000000012422965 + Root 12 : 15.673215174212690 Change is 0.000000000000082 + Root 13 : 15.840966192761410 Change is 0.000000000000009 + Root 14 : 16.073583948548890 Change is 0.000000000002199 + Root 15 : 16.073583948556030 Change is -0.000000000002577 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.638 Y2= 0.638 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= 2.353 Y2= 1.353 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= 1.002 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= 4 X2= 1.010 Y2= 0.010 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=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.033 Y2= 0.033 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= 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 + 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= 2.000 S2= 2.000 + 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 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 + ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 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= 13 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.8461 3.4082 0.1739 + 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 -0.5692 0.3240 0.0951 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 -1.3647 0.3315 0.0000 1.9724 0.7767 + 15 -0.3315 -1.3647 0.0000 1.9724 0.7767 + 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 -0.1298 0.0169 0.1468 + 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 0.1979 0.0392 0.0593 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.6192 -0.1504 0.0000 0.4061 0.4583 + 15 0.1504 0.6192 0.0000 0.4061 0.4583 + 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 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.5187 2.1355 0.0000 + 15 -2.1355 0.5187 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 -0.8955 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 -0.7168 -0.7168 0.2407 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3649 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 -0.2125 -0.2125 -4.3468 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 2.1355 -0.5187 + 15 0.0000 0.0000 0.0000 0.0000 0.5187 2.1355 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 500.6205 -500.6205 0.0000 0.0000 + 15 -500.6205 500.6205 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 -0.2397 0.2397 0.1598 + 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 -0.1126 0.1126 0.0751 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 -0.8451 -0.0499 0.0000 0.8949 0.5966 + 15 -0.0499 -0.8451 0.0000 0.8949 0.5966 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.2349 eV -1004.00 nm f=-0.0000 =2.000 + 1A -> 2A -0.90401 + 1B -> 2B 0.90401 + 1A <- 2A 0.56410 + 1B <- 2B -0.56410 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.965896680643 + 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 2.0826 eV 595.33 nm f=0.1739 =0.000 + 1A -> 2A 1.08320 + 1B -> 2B 1.08320 + 1A <- 2A -0.82116 + 1B <- 2B -0.82116 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.3430 eV 132.70 nm f=0.0000 =2.000 + 1A -> 3A -0.70686 + 1B -> 3B 0.70686 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.6128 eV 116.83 nm f=0.0000 =2.000 + 1A -> 4A -0.70594 + 1B -> 4B 0.70594 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.0788 eV 111.91 nm f=0.0000 =0.000 + 1A -> 3A 0.70740 + 1B -> 3B 0.70740 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.9809 eV 103.49 nm f=0.0951 =0.000 + 1A -> 2A 0.12793 + 1A -> 4A 0.70666 + 1B -> 2B 0.12793 + 1B -> 4B 0.70666 + 1A <- 2A -0.12543 + 1B <- 2B -0.12543 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.9892 eV 88.63 nm f=0.0000 =2.000 + 1A -> 5A 0.70706 + 1B -> 5B -0.70706 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.4689 eV 85.69 nm f=0.0000 =2.000 + 1A -> 6A -0.27469 + 1A -> 7A 0.65185 + 1B -> 6B -0.53394 + 1B -> 7B 0.46397 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.4689 eV 85.69 nm f=0.0000 =2.000 + 1A -> 6A -0.65185 + 1A -> 7A -0.27469 + 1B -> 6B 0.46397 + 1B -> 7B 0.53394 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.6483 eV 84.64 nm f=0.0000 =2.000 + 1A -> 8A 0.60612 + 1A -> 9A 0.36464 + 1B -> 8B -0.70496 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.6483 eV 84.64 nm f=0.0000 =2.000 + 1A -> 8A -0.36464 + 1A -> 9A 0.60612 + 1B -> 9B -0.70496 + + Excited state symmetry could not be determined. + Excited State 12: 1.000-?Sym 15.6732 eV 79.11 nm f=0.0000 =0.000 + 1A -> 5A -0.70705 + 1B -> 5B -0.70705 + + Excited state symmetry could not be determined. + Excited State 13: 3.000-?Sym 15.8410 eV 78.27 nm f=0.0000 =2.000 + 1A -> 10A -0.70716 + 1B -> 10B 0.70716 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0736 eV 77.14 nm f=0.7767 =0.000 + 1A -> 6A 0.39955 + 1A -> 7A -0.58351 + 1B -> 6B -0.43013 + 1B -> 7B 0.56135 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.0736 eV 77.14 nm f=0.7767 =0.000 + 1A -> 6A -0.58351 + 1A -> 7A -0.39955 + 1B -> 6B -0.56135 + 1B -> 7B -0.43013 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:32:40 2021, MaxMem= 33554432 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 64 6.991987 + Leave Link 108 at Tue Jan 19 19:32:40 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 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 Tue Jan 19 19:32:40 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 0.1430208672 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:32:40 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= 1.79D-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 Tue Jan 19 19:32:40 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:32:41 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:32:41 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:32:41 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 R1 and R2 ints in memory in canonical form, NReq=8159991. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.919654458748429 + DIIS: error= 1.05D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.919654458748429 IErMin= 1 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-07 BMatP= 7.21D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.284 Goal= None Shift= 0.000 + Gap= 1.284 Goal= None Shift= 0.000 + RMSDP=1.41D-05 MaxDP=2.32D-04 OVMax= 4.42D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.919654680050946 Delta-E= -0.000000221303 Rises=F Damp=F + DIIS: error= 1.49D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.919654680050946 IErMin= 2 ErrMin= 1.49D-05 + ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-09 BMatP= 7.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.207D-01 0.979D+00 + Coeff: 0.207D-01 0.979D+00 + Gap= 0.038 Goal= None Shift= 0.000 + Gap= 0.038 Goal= None Shift= 0.000 + RMSDP=8.92D-07 MaxDP=2.16D-05 DE=-2.21D-07 OVMax= 4.34D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.919660013486386 Delta-E= -0.000005333435 Rises=F Damp=F + DIIS: error= 9.33D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.919660013486386 IErMin= 1 ErrMin= 9.33D-05 + ErrMax= 9.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-07 BMatP= 3.84D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.038 Goal= None Shift= 0.000 + Gap= 0.038 Goal= None Shift= 0.000 + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV. + RMSDP=8.92D-07 MaxDP=2.16D-05 DE=-5.33D-06 OVMax= 9.26D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.919660056480444 Delta-E= -0.000000042994 Rises=F Damp=F + DIIS: error= 9.69D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.919660056480444 IErMin= 2 ErrMin= 9.69D-06 + ErrMax= 9.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 3.84D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D-01 0.102D+01 + Coeff: -0.205D-01 0.102D+01 + Gap= 0.038 Goal= None Shift= 0.000 + Gap= 0.038 Goal= None Shift= 0.000 + RMSDP=4.06D-06 MaxDP=9.08D-05 DE=-4.30D-08 OVMax= 5.17D-04 + + Cycle 5 Pass 1 IDiag 1: + E=-0.919659755894060 Delta-E= 0.000000300586 Rises=F Damp=F + DIIS: error= 1.55D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.919660056480444 IErMin= 2 ErrMin= 9.69D-06 + ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-07 BMatP= 2.07D-09 + IDIUse=3 WtCom= 4.46D-01 WtEn= 5.54D-01 + Coeff-Com: -0.241D-01 0.964D+00 0.605D-01 + Coeff-En: 0.000D+00 0.969D+00 0.307D-01 + Coeff: -0.107D-01 0.967D+00 0.439D-01 + Gap= 0.038 Goal= None Shift= 0.000 + Gap= 0.038 Goal= None Shift= 0.000 + RMSDP=2.82D-06 MaxDP=6.18D-05 DE= 3.01D-07 OVMax= 3.59D-04 + + Cycle 6 Pass 1 IDiag 1: + E=-0.919660037683170 Delta-E= -0.000000281789 Rises=F Damp=F + DIIS: error= 4.02D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin=-0.919660056480444 IErMin= 2 ErrMin= 9.69D-06 + ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 2.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.680D-04-0.223D-01-0.357D+00 0.138D+01 + Coeff: -0.680D-04-0.223D-01-0.357D+00 0.138D+01 + Gap= 0.038 Goal= None Shift= 0.000 + Gap= 0.038 Goal= None Shift= 0.000 + RMSDP=1.00D-06 MaxDP=2.57D-05 DE=-2.82D-07 OVMax= 1.50D-04 + + Cycle 7 Pass 1 IDiag 1: + E=-0.919660058034214 Delta-E= -0.000000020351 Rises=F Damp=F + DIIS: error= 2.77D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.919660058034214 IErMin= 5 ErrMin= 2.77D-06 + ErrMax= 2.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 2.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.981D-03-0.710D-01-0.454D+00 0.174D+01-0.221D+00 + Coeff: 0.981D-03-0.710D-01-0.454D+00 0.174D+01-0.221D+00 + Gap= 0.038 Goal= None Shift= 0.000 + Gap= 0.038 Goal= None Shift= 0.000 + RMSDP=2.38D-07 MaxDP=5.13D-06 DE=-2.04D-08 OVMax= 3.03D-05 + + Cycle 8 Pass 1 IDiag 1: + E=-0.919660057699003 Delta-E= 0.000000000335 Rises=F Damp=F + DIIS: error= 4.73D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin=-0.919660058034214 IErMin= 6 ErrMin= 4.73D-09 + ErrMax= 4.73D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-16 BMatP= 1.48D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.480D-04-0.338D-02-0.199D-01 0.763D-01-0.112D-01 0.958D+00 + Coeff: 0.480D-04-0.338D-02-0.199D-01 0.763D-01-0.112D-01 0.958D+00 + Gap= 0.038 Goal= None Shift= 0.000 + Gap= 0.038 Goal= None Shift= 0.000 + RMSDP=5.02D-10 MaxDP=1.73D-08 DE= 3.35D-10 OVMax= 5.24D-08 + + SCF Done: E(UB3LYP) = -0.919660057699 A.U. after 8 cycles + NFock= 8 Conv=0.50D-09 -V/T= 2.1033 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.335347530481D-01 PE=-2.122048233014D+00 EE= 2.258325550801D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:32:42 2021, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12346638D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.38434827D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12346638D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.38434827D-01 + + Leave Link 801 at Tue Jan 19 19:32:42 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 10 was old state 11 + New state 11 was old state 10 + New state 12 was old state 13 + New state 13 was old state 12 + Excitation Energies [eV] at current iteration: + Root 1 : -1.197626047784567 + Root 2 : 2.017684045236306 + Root 3 : 9.322750442984317 + Root 4 : 10.608833343118400 + Root 5 : 11.048049625680690 + Root 6 : 11.984979793473400 + Root 7 : 14.048995454227320 + Root 8 : 14.470243873563820 + Root 9 : 14.470243873568540 + Root 10 : 14.625976574996910 + Root 11 : 14.625976575014070 + Root 12 : 15.703292562022370 + Root 13 : 15.732064555845480 + Root 14 : 16.072635358218230 + Root 15 : 16.072635358226640 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 0.154571457272169 + Root 9 not converged, maximum delta is 0.154571457272175 + Root 10 not converged, maximum delta is 0.273201161392666 + Root 11 not converged, maximum delta is 0.273201161460349 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.015104321992836 + Root 15 not converged, maximum delta is 0.015104321992864 + Excitation Energies [eV] at current iteration: + Root 1 : -1.197634575131133 Change is -0.000008527346567 + Root 2 : 2.017618306718157 Change is -0.000065738518149 + Root 3 : 9.322727442247517 Change is -0.000023000736799 + Root 4 : 10.608783344001270 Change is -0.000049999117130 + Root 5 : 11.048007603857160 Change is -0.000042021823528 + Root 6 : 11.984863284425480 Change is -0.000116509047925 + Root 7 : 14.048817361804760 Change is -0.000178092422558 + Root 8 : 14.470169838620660 Change is -0.000074034943159 + Root 9 : 14.470169838625380 Change is -0.000074034943156 + Root 10 : 14.625917656109520 Change is -0.000058918887389 + Root 11 : 14.625917656111520 Change is -0.000058918902548 + Root 12 : 15.703100057901420 Change is -0.000192504120950 + Root 13 : 15.731782356493910 Change is -0.000282199351571 + Root 14 : 16.072548362253460 Change is -0.000086995964769 + Root 15 : 16.072548362260950 Change is -0.000086995965693 + Iteration 3 Dimension 72 NMult 60 NNew 12 + CISAX will form 12 AO SS matrices at one time. + NMat= 12 NSing= 12 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 0.100714910335326 + Root 9 not converged, maximum delta is 0.100714910335370 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.494554358963689 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.494554358805386 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.063848652667861 + Root 15 not converged, maximum delta is 0.063848652667820 + Excitation Energies [eV] at current iteration: + Root 1 : -1.197634575130825 Change is 0.000000000000309 + Root 2 : 2.017618306717831 Change is -0.000000000000326 + Root 3 : 9.322727442247604 Change is 0.000000000000088 + Root 4 : 10.608783344001170 Change is -0.000000000000101 + Root 5 : 11.048007603857260 Change is 0.000000000000104 + Root 6 : 11.984863284425470 Change is -0.000000000000006 + Root 7 : 14.048817361804680 Change is -0.000000000000079 + Root 8 : 14.470169793503470 Change is -0.000000045117195 + Root 9 : 14.470169793507300 Change is -0.000000045118084 + Root 10 : 14.625917608636510 Change is -0.000000047475014 + Root 11 : 14.625917608640350 Change is -0.000000047469174 + Root 12 : 15.703100057901490 Change is 0.000000000000069 + Root 13 : 15.731782356493930 Change is 0.000000000000018 + Root 14 : 16.072547840160710 Change is -0.000000522092759 + Root 15 : 16.072547840168980 Change is -0.000000522091973 + Iteration 4 Dimension 74 NMult 72 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 0.544961839553090 + Root 9 not converged, maximum delta is 0.544961839553120 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.202554472308105 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.202554472091094 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.068203621209890 + Root 15 not converged, maximum delta is 0.068203621209955 + Excitation Energies [eV] at current iteration: + Root 1 : -1.197634575131580 Change is -0.000000000000755 + Root 2 : 2.017618306717750 Change is -0.000000000000082 + Root 3 : 9.322727442247499 Change is -0.000000000000106 + Root 4 : 10.608783344001310 Change is 0.000000000000139 + Root 5 : 11.048007603857260 Change is -0.000000000000008 + Root 6 : 11.984863284425480 Change is 0.000000000000014 + Root 7 : 14.048817361804740 Change is 0.000000000000060 + Root 8 : 14.470169793503650 Change is 0.000000000000187 + Root 9 : 14.470169793507020 Change is -0.000000000000278 + Root 10 : 14.625917608029690 Change is -0.000000000610658 + Root 11 : 14.625917608030030 Change is -0.000000000606480 + Root 12 : 15.703100057901430 Change is -0.000000000000063 + Root 13 : 15.731782356493960 Change is 0.000000000000036 + Root 14 : 16.072547840161000 Change is 0.000000000000296 + Root 15 : 16.072547840168730 Change is -0.000000000000245 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.676 Y2= 0.676 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= 2.416 Y2= 1.416 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= 1.002 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= 4 X2= 1.010 Y2= 0.010 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= 1.002 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= 1.033 Y2= 0.033 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= 7 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= 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= 2.000 S2= 2.000 + ExtSpn: IState= 9 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= 10 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= 11 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= 12 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.8369 3.3741 0.1668 + 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 -0.5651 0.3193 0.0938 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 -1.0557 -0.9255 0.0000 1.9712 0.7762 + 15 -0.9255 1.0557 0.0000 1.9712 0.7762 + 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 -0.1245 0.0155 0.1394 + 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 0.1953 0.0382 0.0578 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.4793 0.4202 0.0000 0.4062 0.4585 + 15 0.4202 -0.4793 0.0000 0.4062 0.4585 + 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 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 -1.4689 1.6755 0.0000 + 15 1.6755 1.4689 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 -0.8705 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 -0.7169 -0.7169 0.2246 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3658 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.2053 -0.2053 -4.4170 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 1.6755 1.4689 + 15 0.0000 0.0000 0.0000 0.0000 1.4689 -1.6755 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 -1096.6163 1096.6163 0.0000 0.0000 + 15 1096.6163 -1096.6163 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 -0.2287 0.2287 0.1525 + 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 -0.1104 0.1104 0.0736 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 -0.5060 -0.3889 0.0000 0.8948 0.5966 + 15 -0.3889 -0.5060 0.0000 0.8948 0.5966 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.1976 eV -1035.24 nm f=-0.0000 =2.000 + 1A -> 2A -0.91438 + 1B -> 2B 0.91438 + 1A <- 2A 0.58054 + 1B <- 2B -0.58054 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.963672320408 + 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 2.0176 eV 614.51 nm f=0.1668 =0.000 + 1A -> 2A 1.09786 + 1B -> 2B 1.09786 + 1A <- 2A -0.84036 + 1B <- 2B -0.84036 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.3227 eV 132.99 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 10.6088 eV 116.87 nm f=0.0000 =2.000 + 1A -> 4A -0.70599 + 1B -> 4B 0.70599 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.0480 eV 112.22 nm f=0.0000 =0.000 + 1A -> 3A 0.70741 + 1B -> 3B 0.70741 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.9849 eV 103.45 nm f=0.0938 =0.000 + 1A -> 2A 0.12853 + 1A -> 4A 0.70669 + 1B -> 2B 0.12853 + 1B -> 4B 0.70669 + 1A <- 2A -0.12626 + 1B <- 2B -0.12626 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.0488 eV 88.25 nm f=0.0000 =2.000 + 1A -> 5A 0.70710 + 1B -> 5B -0.70710 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.4702 eV 85.68 nm f=0.0000 =2.000 + 1A -> 6A 0.17398 + 1A -> 7A 0.68563 + 1B -> 6B 0.21453 + 1B -> 7B -0.67405 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.4702 eV 85.68 nm f=0.0000 =2.000 + 1A -> 6A -0.68563 + 1A -> 7A 0.17398 + 1B -> 6B 0.67405 + 1B -> 7B 0.21453 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.6259 eV 84.77 nm f=0.0000 =2.000 + 1A -> 8A 0.70286 + 1B -> 8B -0.41430 + 1B -> 9B -0.57332 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.6259 eV 84.77 nm f=0.0000 =2.000 + 1A -> 9A 0.70286 + 1B -> 8B 0.57332 + 1B -> 9B -0.41430 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.7031 eV 78.96 nm f=0.0000 =2.000 + 1A -> 10A -0.70719 + 1B -> 10B 0.70719 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 15.7318 eV 78.81 nm f=0.0000 =0.000 + 1A -> 5A -0.70706 + 1B -> 5B -0.70706 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0725 eV 77.14 nm f=0.7762 =0.000 + 1A -> 6A -0.62130 + 1A -> 7A -0.33780 + 1B -> 6B -0.34904 + 1B -> 7B -0.61505 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.0725 eV 77.14 nm f=0.7762 =0.000 + 1A -> 6A 0.33780 + 1A -> 7A -0.62130 + 1B -> 6B 0.61505 + 1B -> 7B -0.34904 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:32:48 2021, MaxMem= 33554432 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 65 7.086473 + Leave Link 108 at Tue Jan 19 19:32:48 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 3.750000( 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 Tue Jan 19 19:32:48 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 0.1411139223 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:32:48 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 Tue Jan 19 19:32:48 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:32:48 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:32:48 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:32:49 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 R1 and R2 ints in memory in canonical form, NReq=8159991. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.918845736953985 + DIIS: error= 1.13D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.918845736953985 IErMin= 1 ErrMin= 1.13D-04 + ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-07 BMatP= 7.69D-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= 1.283 Goal= None Shift= 0.000 + Gap= 1.283 Goal= None Shift= 0.000 + RMSDP=1.43D-05 MaxDP=2.20D-04 OVMax= 4.15D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.918845940482865 Delta-E= -0.000000203529 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.918845940482865 IErMin= 2 ErrMin= 1.38D-05 + ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 7.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D-01 0.988D+00 + Coeff: 0.121D-01 0.988D+00 + Gap= 0.037 Goal= None Shift= 0.000 + Gap= 0.037 Goal= None Shift= 0.000 + RMSDP=8.12D-07 MaxDP=1.94D-05 DE=-2.04D-07 OVMax= 4.01D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.918850787413954 Delta-E= -0.000004846931 Rises=F Damp=F + DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.918850787413954 IErMin= 1 ErrMin= 1.03D-04 + ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-07 BMatP= 4.65D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.037 Goal= None Shift= 0.000 + Gap= 0.037 Goal= None Shift= 0.000 + RMSDP=8.12D-07 MaxDP=1.94D-05 DE=-4.85D-06 OVMax= 8.35D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.918850834548098 Delta-E= -0.000000047134 Rises=F Damp=F + DIIS: error= 3.33D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.918850834548098 IErMin= 2 ErrMin= 3.33D-06 + ErrMax= 3.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-10 BMatP= 4.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.243D-01 0.102D+01 + Coeff: -0.243D-01 0.102D+01 + Gap= 0.037 Goal= None Shift= 0.000 + Gap= 0.037 Goal= None Shift= 0.000 + RMSDP=3.57D-07 MaxDP=5.66D-06 DE=-4.71D-08 OVMax= 7.89D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.918850834527112 Delta-E= 0.000000000021 Rises=F Damp=F + DIIS: error= 2.26D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.918850834548098 IErMin= 3 ErrMin= 2.26D-06 + ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-11 BMatP= 4.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.995D-02 0.414D+00 0.596D+00 + Coeff: -0.995D-02 0.414D+00 0.596D+00 + Gap= 0.037 Goal= None Shift= 0.000 + Gap= 0.037 Goal= None Shift= 0.000 + RMSDP=5.69D-07 MaxDP=1.25D-05 DE= 2.10D-11 OVMax= 7.23D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.918850829070327 Delta-E= 0.000000005457 Rises=F Damp=F + DIIS: error= 2.09D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin=-0.918850834548098 IErMin= 3 ErrMin= 2.26D-06 + ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-09 BMatP= 9.44D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.825D-03-0.441D-01 0.941D+00 0.102D+00 + Coeff: 0.825D-03-0.441D-01 0.941D+00 0.102D+00 + Gap= 0.037 Goal= None Shift= 0.000 + Gap= 0.037 Goal= None Shift= 0.000 + RMSDP=5.14D-07 MaxDP=1.13D-05 DE= 5.46D-09 OVMax= 6.53D-05 + + Cycle 7 Pass 1 IDiag 1: + E=-0.918850834591579 Delta-E= -0.000000005521 Rises=F Damp=F + DIIS: error= 9.49D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.918850834591579 IErMin= 5 ErrMin= 9.49D-09 + ErrMax= 9.49D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-15 BMatP= 9.44D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.609D-04-0.324D-02 0.668D-01 0.726D-02 0.929D+00 + Coeff: 0.609D-04-0.324D-02 0.668D-01 0.726D-02 0.929D+00 + Gap= 0.037 Goal= None Shift= 0.000 + Gap= 0.037 Goal= None Shift= 0.000 + RMSDP=3.46D-09 MaxDP=7.98D-08 DE=-5.52D-09 OVMax= 4.42D-07 + + SCF Done: E(UB3LYP) = -0.918850834592 A.U. after 7 cycles + NFock= 7 Conv=0.35D-08 -V/T= 2.1001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.352436572421D-01 PE=-2.119222306162D+00 EE= 2.240138920376D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:32:50 2021, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12342586D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.37422498D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12342586D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.37422498D-01 + + Leave Link 801 at Tue Jan 19 19:32:50 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 10 was old state 11 + New state 11 was old state 10 + Excitation Energies [eV] at current iteration: + Root 1 : -1.161263247537353 + Root 2 : 1.954524323314825 + Root 3 : 9.305165359093891 + Root 4 : 10.605467216980730 + Root 5 : 11.020097827828750 + Root 6 : 11.990152105195990 + Root 7 : 14.102267267993590 + Root 8 : 14.470470478465320 + Root 9 : 14.470470478470590 + Root 10 : 14.605436857810110 + Root 11 : 14.605436857812960 + Root 12 : 15.573907931726000 + Root 13 : 15.784012558307510 + Root 14 : 16.070763231122760 + Root 15 : 16.070763231128760 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 404776 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 0.131383312539865 + Root 9 not converged, maximum delta is 0.131383312539803 + Root 10 not converged, maximum delta is 0.001498056182940 + Root 11 not converged, maximum delta is 0.001498056162683 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.088703304941964 + Root 15 not converged, maximum delta is 0.088703304941915 + Excitation Energies [eV] at current iteration: + Root 1 : -1.161271903487552 Change is -0.000008655950200 + Root 2 : 1.954459585031938 Change is -0.000064738282887 + Root 3 : 9.305142516938082 Change is -0.000022842155810 + Root 4 : 10.605432415673410 Change is -0.000034801307317 + Root 5 : 11.020056513952500 Change is -0.000041313876257 + Root 6 : 11.990054764911980 Change is -0.000097340284017 + Root 7 : 14.102124123692280 Change is -0.000143144301313 + Root 8 : 14.470421569113720 Change is -0.000048909351598 + Root 9 : 14.470421569118740 Change is -0.000048909351852 + Root 10 : 14.605390248852290 Change is -0.000046608957815 + Root 11 : 14.605390248855290 Change is -0.000046608957673 + Root 12 : 15.573736911736080 Change is -0.000171019989914 + Root 13 : 15.783765824339210 Change is -0.000246733968304 + Root 14 : 16.070680445522160 Change is -0.000082785600605 + Root 15 : 16.070680445526420 Change is -0.000082785602342 + Iteration 3 Dimension 70 NMult 60 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 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.122843937837689 + Root 9 not converged, maximum delta is 0.122843937837697 + Root 10 not converged, maximum delta is 0.115888713493015 + Root 11 not converged, maximum delta is 0.115888713535976 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.091530597274548 + Root 15 not converged, maximum delta is 0.091530597274562 + Excitation Energies [eV] at current iteration: + Root 1 : -1.161271903487092 Change is 0.000000000000460 + Root 2 : 1.954459585032022 Change is 0.000000000000084 + Root 3 : 9.305142516938108 Change is 0.000000000000027 + Root 4 : 10.605432415673420 Change is 0.000000000000008 + Root 5 : 11.020056513952510 Change is 0.000000000000015 + Root 6 : 11.990054764911970 Change is -0.000000000000008 + Root 7 : 14.102124123692320 Change is 0.000000000000045 + Root 8 : 14.470421551710810 Change is -0.000000017402913 + Root 9 : 14.470421551715900 Change is -0.000000017402840 + Root 10 : 14.605390178318090 Change is -0.000000070534202 + Root 11 : 14.605390178321140 Change is -0.000000070534150 + Root 12 : 15.573736911736130 Change is 0.000000000000048 + Root 13 : 15.783765824339120 Change is -0.000000000000088 + Root 14 : 16.070680204784960 Change is -0.000000240737198 + Root 15 : 16.070680204791010 Change is -0.000000240735413 + Iteration 4 Dimension 74 NMult 70 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 not converged, maximum delta is 0.120893174645689 + Root 9 not converged, maximum delta is 0.120893174645657 + Root 10 not converged, maximum delta is 0.293140947834836 + Root 11 not converged, maximum delta is 0.293140947830306 + Root 12 has converged. + Root 13 has converged. + No map to state 14 + No map to state 15 + Excitation Energies [eV] at current iteration: + Root 1 : -1.161271903487304 Change is -0.000000000000212 + Root 2 : 1.954459585032148 Change is 0.000000000000126 + Root 3 : 9.305142516938117 Change is 0.000000000000009 + Root 4 : 10.605432415673410 Change is -0.000000000000008 + Root 5 : 11.020056513952460 Change is -0.000000000000045 + Root 6 : 11.990054764912030 Change is 0.000000000000062 + Root 7 : 14.102124123692310 Change is -0.000000000000012 + Root 8 : 14.470421551489400 Change is -0.000000000221402 + Root 9 : 14.470421551493390 Change is -0.000000000222511 + Root 10 : 14.605390170234830 Change is -0.000000008083258 + Root 11 : 14.605390170237360 Change is -0.000000008083774 + Root 12 : 15.573736911736080 Change is -0.000000000000048 + Root 13 : 15.783765824339120 Change is 0.000000000000006 + Root 14 : 16.064570172392340 + Root 15 : 16.064570257082200 + Iteration 5 Dimension 78 NMult 74 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 not converged, maximum delta is 0.051476221959809 + Root 9 not converged, maximum delta is 0.051476221959834 + New state 10 was old state 11 + Root 10 not converged, maximum delta is 0.493347180810619 + New state 11 was old state 10 + Root 11 not converged, maximum delta is 0.493347180810929 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.226769783696338 + Root 15 not converged, maximum delta is 0.226769782219608 + Excitation Energies [eV] at current iteration: + Root 1 : -1.161271903488189 Change is -0.000000000000885 + Root 2 : 1.954459585032148 Change is 0.000000000000000 + Root 3 : 9.305142516938020 Change is -0.000000000000098 + Root 4 : 10.605432415673390 Change is -0.000000000000023 + Root 5 : 11.020056513952430 Change is -0.000000000000038 + Root 6 : 11.990054764912030 Change is 0.000000000000000 + Root 7 : 14.102124123692290 Change is -0.000000000000021 + Root 8 : 14.470421551488340 Change is -0.000000000001063 + Root 9 : 14.470421551493540 Change is 0.000000000000154 + Root 10 : 14.605390170164780 Change is -0.000000000072581 + Root 11 : 14.605390170165160 Change is -0.000000000069669 + Root 12 : 15.573736911736070 Change is -0.000000000000015 + Root 13 : 15.783765824339120 Change is 0.000000000000000 + Root 14 : 16.056665971154080 Change is -0.007904201238257 + Root 15 : 16.056665971244900 Change is -0.007904285837297 + Iteration 6 Dimension 82 NMult 78 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 not converged, maximum delta is 0.085321808522217 + Root 9 not converged, maximum delta is 0.085321808522235 + Root 10 not converged, maximum delta is 0.160737307663182 + Root 11 not converged, maximum delta is 0.160737307663230 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.194629573448039 + Root 15 not converged, maximum delta is 0.194629573445931 + Excitation Energies [eV] at current iteration: + Root 1 : -1.161271903487304 Change is 0.000000000000885 + Root 2 : 1.954459585033158 Change is 0.000000000001009 + Root 3 : 9.305142516938055 Change is 0.000000000000036 + Root 4 : 10.605432415673420 Change is 0.000000000000038 + Root 5 : 11.020056513952430 Change is 0.000000000000000 + Root 6 : 11.990054764912020 Change is -0.000000000000006 + Root 7 : 14.102124123692310 Change is 0.000000000000015 + Root 8 : 14.470421551487970 Change is -0.000000000000375 + Root 9 : 14.470421551493390 Change is -0.000000000000148 + Root 10 : 14.605390170161220 Change is -0.000000000003562 + Root 11 : 14.605390170163450 Change is -0.000000000001713 + Root 12 : 15.573736911736140 Change is 0.000000000000069 + Root 13 : 15.783765824339120 Change is 0.000000000000000 + Root 14 : 16.056657506893210 Change is -0.000008464260867 + Root 15 : 16.056657506942760 Change is -0.000008464302150 + Iteration 7 Dimension 84 NMult 82 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 0.020007893192377 + Root 9 not converged, maximum delta is 0.020007893192425 + Root 10 not converged, maximum delta is 0.104202335529787 + Root 11 not converged, maximum delta is 0.104202335529723 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.079978782309716 + Root 15 not converged, maximum delta is 0.079978782310383 + Excitation Energies [eV] at current iteration: + Root 1 : -1.161271903488472 Change is -0.000000000001168 + Root 2 : 1.954459585032569 Change is -0.000000000000589 + Root 3 : 9.305142516937842 Change is -0.000000000000213 + Root 4 : 10.605432415673440 Change is 0.000000000000017 + Root 5 : 11.020056513952540 Change is 0.000000000000112 + Root 6 : 11.990054764912150 Change is 0.000000000000130 + Root 7 : 14.102124123692290 Change is -0.000000000000015 + Root 8 : 14.470421551487470 Change is -0.000000000000492 + Root 9 : 14.470421551493030 Change is -0.000000000000363 + Root 10 : 14.605390170119470 Change is -0.000000000041748 + Root 11 : 14.605390170121950 Change is -0.000000000041503 + Root 12 : 15.573736911736020 Change is -0.000000000000121 + Root 13 : 15.783765824339050 Change is -0.000000000000076 + Root 14 : 16.056657303828830 Change is -0.000000203064380 + Root 15 : 16.056657303874540 Change is -0.000000203068213 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.715 Y2= 0.715 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= 2.482 Y2= 1.482 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= 1.002 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= 4 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= 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= 1.034 Y2= 0.034 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= 7 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= 2.000 S2= 2.000 + ExtSpn: IState= 8 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= 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 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= 12 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.8274 3.3392 0.1599 + 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 -0.5596 0.3131 0.0920 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1193 0.0142 0.1322 + 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 0.1923 0.0370 0.0560 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 0.4801 -2.1538 0.0000 + 15 -2.1538 -0.4801 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 -0.8456 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 -0.7174 -0.7174 0.2061 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3628 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.1980 -0.1980 -4.4867 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 -2.2183 -0.4944 + 15 0.0000 0.0000 0.0000 0.0000 -0.4944 2.2183 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.2181 0.2181 0.1454 + 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 -0.1076 0.1076 0.0717 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -1.1613 eV -1067.66 nm f=-0.0000 =2.000 + 1A -> 2A -0.92503 + 1B -> 2B 0.92503 + 1A <- 2A 0.59713 + 1B <- 2B -0.59713 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.961526793648 + 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 1.9545 eV 634.37 nm f=0.1599 =0.000 + 1A -> 2A 1.11286 + 1B -> 2B 1.11286 + 1A <- 2A -0.85983 + 1B <- 2B -0.85983 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.3051 eV 133.24 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 10.6054 eV 116.91 nm f=0.0000 =2.000 + 1A -> 4A -0.70603 + 1B -> 4B 0.70603 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.0201 eV 112.51 nm f=0.0000 =0.000 + 1A -> 3A 0.70742 + 1B -> 3B 0.70742 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.9901 eV 103.41 nm f=0.0920 =0.000 + 1A -> 2A 0.12918 + 1A -> 4A 0.70673 + 1B -> 2B 0.12918 + 1B -> 4B 0.70673 + 1A <- 2A -0.12712 + 1B <- 2B -0.12712 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.1021 eV 87.92 nm f=0.0000 =2.000 + 1A -> 5A 0.70714 + 1B -> 5B -0.70714 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.4704 eV 85.68 nm f=0.0000 =2.000 + 1A -> 6A 0.55614 + 1A -> 7A 0.43712 + 1B -> 6B -0.34731 + 1B -> 7B -0.61623 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.4704 eV 85.68 nm f=0.0000 =2.000 + 1A -> 6A 0.43712 + 1A -> 7A -0.55614 + 1B -> 6B 0.61623 + 1B -> 7B -0.34731 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.6054 eV 84.89 nm f=0.0000 =2.000 + 1A -> 8A 0.30835 + 1A -> 9A 0.63660 + 1B -> 8B 0.44112 + 1B -> 9B 0.55295 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.6054 eV 84.89 nm f=0.0000 =2.000 + 1A -> 8A -0.63660 + 1A -> 9A 0.30835 + 1B -> 8B -0.55295 + 1B -> 9B 0.44112 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.5737 eV 79.61 nm f=0.0000 =2.000 + 1A -> 10A -0.70722 + 1B -> 10B 0.70722 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 15.7838 eV 78.55 nm f=0.0000 =0.000 + 1A -> 5A -0.70706 + 1B -> 5B -0.70706 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0567 eV 77.22 nm f=0.0000 =0.000 + 1A -> 8A -0.70663 + 1B -> 8B 0.68325 + 1B -> 9B -0.18229 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.0567 eV 77.22 nm f=0.0000 =0.000 + 1A -> 9A 0.70663 + 1B -> 8B -0.18229 + 1B -> 9B -0.68325 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:32:57 2021, MaxMem= 33554432 cpu: 6.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 66 7.180959 + Leave Link 108 at Tue Jan 19 19:32:57 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 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 Tue Jan 19 19:32:57 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 0.1392571602 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:32:58 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 Tue Jan 19 19:32:58 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:32:58 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:32:58 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:32:58 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 R1 and R2 ints in memory in canonical form, NReq=8159991. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.918080981681172 + DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.918080981681172 IErMin= 1 ErrMin= 1.19D-04 + ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-07 BMatP= 8.29D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.283 Goal= None Shift= 0.000 + Gap= 1.283 Goal= None Shift= 0.000 + RMSDP=1.42D-05 MaxDP=2.10D-04 OVMax= 3.90D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.918081168879303 Delta-E= -0.000000187198 Rises=F Damp=F + DIIS: error= 1.27D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.918081168879303 IErMin= 2 ErrMin= 1.27D-05 + ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-09 BMatP= 8.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.469D-02 0.995D+00 + Coeff: 0.469D-02 0.995D+00 + Gap= 0.036 Goal= None Shift= 0.000 + Gap= 0.036 Goal= None Shift= 0.000 + RMSDP=7.39D-07 MaxDP=2.02D-05 DE=-1.87D-07 OVMax= 4.02D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.918084577582388 Delta-E= -0.000003408703 Rises=F Damp=F + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.918084577582388 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-07 BMatP= 5.57D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.036 Goal= None Shift= 0.000 + Gap= 0.036 Goal= None Shift= 0.000 + RMSDP=7.39D-07 MaxDP=2.02D-05 DE=-3.41D-06 OVMax= 1.25D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.918084631555461 Delta-E= -0.000000053973 Rises=F Damp=F + DIIS: error= 1.06D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.918084631555461 IErMin= 2 ErrMin= 1.06D-05 + ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-09 BMatP= 5.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.200D-01 0.102D+01 + Coeff: -0.200D-01 0.102D+01 + Gap= 0.036 Goal= None Shift= 0.000 + Gap= 0.036 Goal= None Shift= 0.000 + RMSDP=4.62D-06 MaxDP=1.01D-04 DE=-5.40D-08 OVMax= 5.89D-04 + + Cycle 5 Pass 1 IDiag 1: + E=-0.918084808190664 Delta-E= -0.000000176635 Rises=F Damp=F + DIIS: error= 6.52D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.918084808190664 IErMin= 2 ErrMin= 1.06D-05 + ErrMax= 6.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-08 BMatP= 2.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.123D+01-0.198D+00 + Coeff: -0.280D-01 0.123D+01-0.198D+00 + Gap= 0.036 Goal= None Shift= 0.000 + Gap= 0.036 Goal= None Shift= 0.000 + RMSDP=5.43D-06 MaxDP=1.19D-04 DE=-1.77D-07 OVMax= 6.98D-04 + + Cycle 6 Pass 1 IDiag 1: + E=-0.918084626650943 Delta-E= 0.000000181540 Rises=F Damp=F + DIIS: error= 3.89D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.918084808190664 IErMin= 4 ErrMin= 3.89D-06 + ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 2.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D-01 0.494D+00-0.897D-01 0.608D+00 + Coeff: -0.115D-01 0.494D+00-0.897D-01 0.608D+00 + Gap= 0.036 Goal= None Shift= 0.000 + Gap= 0.036 Goal= None Shift= 0.000 + RMSDP=7.48D-07 MaxDP=1.78D-05 DE= 1.82D-07 OVMax= 1.02D-04 + + Cycle 7 Pass 1 IDiag 1: + E=-0.918084617114283 Delta-E= 0.000000009537 Rises=F Damp=F + DIIS: error= 2.80D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 3 EnMin=-0.918084808190664 IErMin= 4 ErrMin= 3.89D-06 + ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 1.71D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.980D-03-0.552D-01-0.706D-02 0.962D+00 0.989D-01 + Coeff: 0.980D-03-0.552D-01-0.706D-02 0.962D+00 0.989D-01 + Gap= 0.036 Goal= None Shift= 0.000 + Gap= 0.036 Goal= None Shift= 0.000 + RMSDP=6.77D-07 MaxDP=1.55D-05 DE= 9.54D-09 OVMax= 8.94D-05 + + Cycle 8 Pass 1 IDiag 1: + E=-0.918084626704812 Delta-E= -0.000000009591 Rises=F Damp=F + DIIS: error= 7.76D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 3 EnMin=-0.918084808190664 IErMin= 6 ErrMin= 7.76D-09 + ErrMax= 7.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-15 BMatP= 1.71D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.878D-04-0.482D-02-0.524D-03 0.784D-01 0.812D-02 0.919D+00 + Coeff: 0.878D-04-0.482D-02-0.524D-03 0.784D-01 0.812D-02 0.919D+00 + Gap= 0.036 Goal= None Shift= 0.000 + Gap= 0.036 Goal= None Shift= 0.000 + RMSDP=5.32D-10 MaxDP=1.51D-08 DE=-9.59D-09 OVMax= 2.56D-08 + + SCF Done: E(UB3LYP) = -0.918084626705 A.U. after 8 cycles + NFock= 8 Conv=0.53D-09 -V/T= 2.0970 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.368938243098D-01 PE=-2.116486029012D+00 EE= 2.222504178418D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:33:00 2021, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12340956D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.36459383D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12340956D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.36459383D-01 + + Leave Link 801 at Tue Jan 19 19:33:00 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.125795094734400 + Root 2 : 1.893144198686753 + Root 3 : 9.290173532532480 + Root 4 : 10.602535121305300 + Root 5 : 10.994968326138830 + Root 6 : 11.996247310200540 + Root 7 : 14.149475174019530 + Root 8 : 14.469855912007500 + Root 9 : 14.469855912013090 + Root 10 : 14.586664970408390 + Root 11 : 14.586664970410170 + Root 12 : 15.453187283323240 + Root 13 : 15.829577317265710 + Root 14 : 16.041071578189850 + Root 15 : 16.041071578196330 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 0.223814193908439 + Root 9 not converged, maximum delta is 0.223814193908372 + Root 10 not converged, maximum delta is 0.200376731473395 + Root 11 not converged, maximum delta is 0.200376731473475 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.152020403260000 + Root 15 not converged, maximum delta is 0.152020403260075 + Excitation Energies [eV] at current iteration: + Root 1 : -1.125803156548051 Change is -0.000008061813651 + Root 2 : 1.893094649839834 Change is -0.000049548846919 + Root 3 : 9.290150606755400 Change is -0.000022925777079 + Root 4 : 10.602506612838920 Change is -0.000028508466380 + Root 5 : 10.994927276005500 Change is -0.000041050133328 + Root 6 : 11.996166331563500 Change is -0.000080978637040 + Root 7 : 14.149362624926130 Change is -0.000112549093404 + Root 8 : 14.469807807696940 Change is -0.000048104310558 + Root 9 : 14.469807807701200 Change is -0.000048104311891 + Root 10 : 14.586603592483850 Change is -0.000061377924540 + Root 11 : 14.586603592485190 Change is -0.000061377924978 + Root 12 : 15.453036079304100 Change is -0.000151204019144 + Root 13 : 15.829363889263920 Change is -0.000213428001792 + Root 14 : 16.041033107759700 Change is -0.000038470430156 + Root 15 : 16.041033107764080 Change is -0.000038470432258 + Iteration 3 Dimension 72 NMult 60 NNew 12 + CISAX will form 12 AO SS matrices at one time. + NMat= 12 NSing= 12 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 0.335146278339596 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.335146278339691 + Root 10 not converged, maximum delta is 0.037357830656972 + Root 11 not converged, maximum delta is 0.037357830656913 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.249025048945339 + Root 15 not converged, maximum delta is 0.249025048945260 + Excitation Energies [eV] at current iteration: + Root 1 : -1.125803156548270 Change is -0.000000000000219 + Root 2 : 1.893094649838488 Change is -0.000000000001346 + Root 3 : 9.290150606755525 Change is 0.000000000000124 + Root 4 : 10.602506612838920 Change is 0.000000000000000 + Root 5 : 10.994927276005500 Change is 0.000000000000000 + Root 6 : 11.996166331563500 Change is 0.000000000000000 + Root 7 : 14.149362624926160 Change is 0.000000000000030 + Root 8 : 14.469807708927150 Change is -0.000000098774042 + Root 9 : 14.469807708927960 Change is -0.000000098768981 + Root 10 : 14.586603523427570 Change is -0.000000069056279 + Root 11 : 14.586603523429110 Change is -0.000000069056082 + Root 12 : 15.453036079304030 Change is -0.000000000000073 + Root 13 : 15.829363889263900 Change is -0.000000000000021 + Root 14 : 16.041032851250570 Change is -0.000000256509129 + Root 15 : 16.041032851253080 Change is -0.000000256510996 + Iteration 4 Dimension 74 NMult 72 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 0.028202829074508 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.028202829073024 + Root 10 not converged, maximum delta is 0.486165265750748 + Root 11 not converged, maximum delta is 0.486165265750900 + Root 12 has converged. + Root 13 has converged. + New state 14 was old state 15 + Root 14 not converged, maximum delta is 0.125920246618643 + New state 15 was old state 14 + Root 15 not converged, maximum delta is 0.125920246618980 + Excitation Energies [eV] at current iteration: + Root 1 : -1.125803156547978 Change is 0.000000000000292 + Root 2 : 1.893094649839530 Change is 0.000000000001042 + Root 3 : 9.290150606755409 Change is -0.000000000000115 + Root 4 : 10.602506612838840 Change is -0.000000000000077 + Root 5 : 10.994927276005550 Change is 0.000000000000053 + Root 6 : 11.996166331563500 Change is 0.000000000000000 + Root 7 : 14.149362624926100 Change is -0.000000000000057 + Root 8 : 14.469807708837740 Change is -0.000000000090221 + Root 9 : 14.469807708838750 Change is -0.000000000088403 + Root 10 : 14.586603523427800 Change is 0.000000000000224 + Root 11 : 14.586603523428950 Change is -0.000000000000157 + Root 12 : 15.453036079304150 Change is 0.000000000000127 + Root 13 : 15.829363889263840 Change is -0.000000000000057 + Root 14 : 16.041032851251640 Change is -0.000000000001441 + Root 15 : 16.041032851251700 Change is 0.000000000001130 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.755 Y2= 0.755 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= 2.551 Y2= 1.551 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= 1.002 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= 4 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= 2.000 S2= 2.000 + 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= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.034 Y2= 0.034 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= 7 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= 2.000 S2= 2.000 + ExtSpn: IState= 8 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= 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 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= 12 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= 2.000 S2= 2.000 + ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.8176 3.3036 0.1532 + 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 -0.5528 0.3055 0.0898 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1143 0.0131 0.1252 + 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 0.1888 0.0356 0.0539 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 -2.2169 0.3200 0.0000 + 15 -0.3200 -2.2169 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 -0.8209 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 -0.7181 -0.7181 0.1857 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3555 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.1905 -0.1905 -4.5556 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.3288 2.2778 + 15 0.0000 0.0000 0.0000 0.0000 -2.2778 0.3288 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.2078 0.2078 0.1385 + 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 -0.1043 0.1043 0.0696 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -1.1258 eV -1101.30 nm f=-0.0000 =2.000 + 1A -> 2A -0.93595 + 1B -> 2B 0.93595 + 1A <- 2A 0.61388 + 1B <- 2B -0.61388 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.959457133238 + 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 1.8931 eV 654.93 nm f=0.1532 =0.000 + 1A -> 2A 1.12821 + 1B -> 2B 1.12821 + 1A <- 2A -0.87958 + 1B <- 2B -0.87958 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.2902 eV 133.46 nm f=0.0000 =2.000 + 1A -> 3A -0.70694 + 1B -> 3B 0.70694 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.6025 eV 116.94 nm f=0.0000 =2.000 + 1A -> 4A -0.70608 + 1B -> 4B 0.70608 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 10.9949 eV 112.76 nm f=0.0000 =0.000 + 1A -> 3A 0.70743 + 1B -> 3B 0.70743 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.9962 eV 103.35 nm f=0.0898 =0.000 + 1A -> 2A 0.12990 + 1A -> 4A 0.70676 + 1B -> 2B 0.12990 + 1B -> 4B 0.70676 + 1A <- 2A -0.12803 + 1B <- 2B -0.12803 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.1494 eV 87.63 nm f=0.0000 =2.000 + 1A -> 5A 0.70717 + 1B -> 5B -0.70717 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.4698 eV 85.68 nm f=0.0000 =2.000 + 1A -> 6A 0.64210 + 1A -> 7A 0.29676 + 1B -> 6B -0.70589 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.4698 eV 85.68 nm f=0.0000 =2.000 + 1A -> 6A -0.29676 + 1A -> 7A 0.64210 + 1B -> 7B -0.70589 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.5866 eV 85.00 nm f=0.0000 =2.000 + 1A -> 8A 0.56743 + 1A -> 9A 0.42234 + 1B -> 8B -0.48426 + 1B -> 9B -0.51559 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.5866 eV 85.00 nm f=0.0000 =2.000 + 1A -> 8A 0.42234 + 1A -> 9A -0.56743 + 1B -> 8B -0.51559 + 1B -> 9B 0.48426 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.4530 eV 80.23 nm f=0.0000 =2.000 + 1A -> 10A -0.70724 + 1B -> 10B 0.70724 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 15.8294 eV 78.33 nm f=0.0000 =0.000 + 1A -> 5A -0.70707 + 1B -> 5B -0.70707 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0410 eV 77.29 nm f=0.0000 =0.000 + 1A -> 8A 0.70699 + 1B -> 8B 0.69859 + 1B -> 9B 0.10967 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.0410 eV 77.29 nm f=0.0000 =0.000 + 1A -> 9A -0.70699 + 1B -> 8B 0.10967 + 1B -> 9B -0.69859 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:33:05 2021, MaxMem= 33554432 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 67 7.275446 + Leave Link 108 at Tue Jan 19 19:33:05 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 Tue Jan 19 19:33:05 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+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:33:05 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 Tue Jan 19 19:33:06 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:33:06 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:33:06 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:33:06 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 R1 and R2 ints in memory in canonical form, NReq=8159991. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.917357365592586 + DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.917357365592586 IErMin= 1 ErrMin= 1.20D-04 + ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-07 BMatP= 8.49D-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= 1.282 Goal= None Shift= 0.000 + Gap= 1.282 Goal= None Shift= 0.000 + RMSDP=1.31D-05 MaxDP=2.03D-04 OVMax= 3.67D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.917357535467286 Delta-E= -0.000000169875 Rises=F Damp=F + DIIS: error= 1.17D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.917357535467286 IErMin= 2 ErrMin= 1.17D-05 + ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 8.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.329D-03 0.100D+01 + Coeff: -0.329D-03 0.100D+01 + Gap= 0.036 Goal= None Shift= 0.000 + Gap= 0.036 Goal= None Shift= 0.000 + RMSDP=6.39D-07 MaxDP=1.57D-05 DE=-1.70D-07 OVMax= 3.38D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.917358977278744 Delta-E= -0.000001441811 Rises=F Damp=F + DIIS: error= 1.16D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.917358977278744 IErMin= 1 ErrMin= 1.16D-04 + ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 6.10D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.036 Goal= None Shift= 0.000 + Gap= 0.036 Goal= None Shift= 0.000 + RMSDP=6.39D-07 MaxDP=1.57D-05 DE=-1.44D-06 OVMax= 7.18D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.917359024588524 Delta-E= -0.000000047310 Rises=F Damp=F + DIIS: error= 3.81D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.917359024588524 IErMin= 2 ErrMin= 3.81D-06 + ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-10 BMatP= 6.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.236D-01 0.102D+01 + Coeff: -0.236D-01 0.102D+01 + Gap= 0.036 Goal= None Shift= 0.000 + Gap= 0.036 Goal= None Shift= 0.000 + RMSDP=2.48D-07 MaxDP=3.14D-06 DE=-4.73D-08 OVMax= 2.79D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.917359024637240 Delta-E= -0.000000000049 Rises=F Damp=F + DIIS: error= 1.36D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.917359024637240 IErMin= 3 ErrMin= 1.36D-07 + ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-13 BMatP= 5.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.839D-03-0.486D-01 0.105D+01 + Coeff: 0.839D-03-0.486D-01 0.105D+01 + Gap= 0.036 Goal= None Shift= 0.000 + Gap= 0.036 Goal= None Shift= 0.000 + RMSDP=5.69D-08 MaxDP=1.34D-06 DE=-4.87D-11 OVMax= 7.21D-06 + + Cycle 6 Pass 1 IDiag 1: + E=-0.917359024576590 Delta-E= 0.000000000061 Rises=F Damp=F + DIIS: error= 2.21D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.917359024637240 IErMin= 3 ErrMin= 1.36D-07 + ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-11 BMatP= 8.35D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.835D-03-0.478D-01 0.991D+00 0.561D-01 + Coeff: 0.835D-03-0.478D-01 0.991D+00 0.561D-01 + Gap= 0.036 Goal= None Shift= 0.000 + Gap= 0.036 Goal= None Shift= 0.000 + RMSDP=5.49D-08 MaxDP=1.21D-06 DE= 6.07D-11 OVMax= 6.98D-06 + + Cycle 7 Pass 1 IDiag 1: + E=-0.917359024637476 Delta-E= -0.000000000061 Rises=F Damp=F + DIIS: error= 4.91D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.917359024637476 IErMin= 5 ErrMin= 4.91D-08 + ErrMax= 4.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-14 BMatP= 8.35D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.877D-04-0.485D-02 0.919D-01 0.245D-01 0.888D+00 + Coeff: 0.877D-04-0.485D-02 0.919D-01 0.245D-01 0.888D+00 + Gap= 0.036 Goal= None Shift= 0.000 + Gap= 0.036 Goal= None Shift= 0.000 + RMSDP=1.36D-09 MaxDP=4.88D-08 DE=-6.09D-11 OVMax= 1.94D-07 + + SCF Done: E(UB3LYP) = -0.917359024637 A.U. after 7 cycles + NFock= 7 Conv=0.14D-08 -V/T= 2.0941 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.384857109866D-01 PE=-2.113833188513D+00 EE= 2.205398272810D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:33:07 2021, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12343493D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.35542673D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12343493D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.35542673D-01 + + Leave Link 801 at Tue Jan 19 19:33:07 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 14 was old state 15 + New state 15 was old state 14 + Excitation Energies [eV] at current iteration: + Root 1 : -1.091207860676196 + Root 2 : 1.833522845496811 + Root 3 : 9.277644197643580 + Root 4 : 10.599783642721620 + Root 5 : 10.972589613362310 + Root 6 : 12.002957471848900 + Root 7 : 14.190921701376140 + Root 8 : 14.468467467790400 + Root 9 : 14.468467467796030 + Root 10 : 14.569446493099430 + Root 11 : 14.569446493106930 + Root 12 : 15.341266631439130 + Root 13 : 15.869066365958550 + Root 14 : 16.027013498229840 + Root 15 : 16.027013498237500 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 not converged, maximum delta is 0.208468078472321 + Root 11 not converged, maximum delta is 0.208468078472291 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.083969545364704 + Root 15 not converged, maximum delta is 0.083969545364706 + Excitation Energies [eV] at current iteration: + Root 1 : -1.091215202621165 Change is -0.000007341944969 + Root 2 : 1.833475582224253 Change is -0.000047263272558 + Root 3 : 9.277621046031157 Change is -0.000023151612422 + Root 4 : 10.599760022218270 Change is -0.000023620503347 + Root 5 : 10.972548523531740 Change is -0.000041089830569 + Root 6 : 12.002889160987990 Change is -0.000068310860916 + Root 7 : 14.190835073322670 Change is -0.000086628053472 + Root 8 : 14.468447122767470 Change is -0.000020345022930 + Root 9 : 14.468447122773060 Change is -0.000020345022976 + Root 10 : 14.569409375935950 Change is -0.000037117163475 + Root 11 : 14.569409375941670 Change is -0.000037117165264 + Root 12 : 15.341148412747860 Change is -0.000118218691269 + Root 13 : 15.868883040373650 Change is -0.000183325584901 + Root 14 : 16.026962572483320 Change is -0.000050925746526 + Root 15 : 16.026962572490830 Change is -0.000050925746674 + Iteration 3 Dimension 68 NMult 60 NNew 8 + CISAX will form 8 AO SS matrices at one time. + NMat= 8 NSing= 8 JSym2X= 0. + DSYEVD-2 returned Info= 137 IAlg= 4 N= 68 NDim= 68 NE2= 357155 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 0.007358898086306 + Root 9 not converged, maximum delta is 0.007358898086136 + Root 10 not converged, maximum delta is 0.109352714595671 + Root 11 not converged, maximum delta is 0.109352714595608 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.248005270437063 + Root 15 not converged, maximum delta is 0.248005270437069 + Excitation Energies [eV] at current iteration: + Root 1 : -1.091215202620486 Change is 0.000000000000678 + Root 2 : 1.833475582224656 Change is 0.000000000000404 + Root 3 : 9.277621046031122 Change is -0.000000000000035 + Root 4 : 10.599760022218340 Change is 0.000000000000069 + Root 5 : 10.972548523531700 Change is -0.000000000000038 + Root 6 : 12.002889160987940 Change is -0.000000000000048 + Root 7 : 14.190835073322650 Change is -0.000000000000012 + Root 8 : 14.468447122766670 Change is -0.000000000000801 + Root 9 : 14.468447122772380 Change is -0.000000000000671 + Root 10 : 14.569409323286330 Change is -0.000000052649621 + Root 11 : 14.569409323293590 Change is -0.000000052648072 + Root 12 : 15.341148412747960 Change is 0.000000000000103 + Root 13 : 15.868883040373570 Change is -0.000000000000082 + Root 14 : 16.026962374743230 Change is -0.000000197740090 + Root 15 : 16.026962374749920 Change is -0.000000197740903 + Iteration 4 Dimension 74 NMult 68 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 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.498199844018324 + Root 9 not converged, maximum delta is 0.498199844017144 + Root 10 not converged, maximum delta is 0.128712898883430 + Root 11 not converged, maximum delta is 0.128712898883336 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.428229251694412 + Root 15 not converged, maximum delta is 0.428229251694235 + Excitation Energies [eV] at current iteration: + Root 1 : -1.091215202621052 Change is -0.000000000000565 + Root 2 : 1.833475582224612 Change is -0.000000000000045 + Root 3 : 9.277621046031157 Change is 0.000000000000035 + Root 4 : 10.599760022218240 Change is -0.000000000000101 + Root 5 : 10.972548523531730 Change is 0.000000000000023 + Root 6 : 12.002889160987960 Change is 0.000000000000021 + Root 7 : 14.190835073322640 Change is -0.000000000000015 + Root 8 : 14.468447099741440 Change is -0.000000023025225 + Root 9 : 14.468447099741890 Change is -0.000000023030499 + Root 10 : 14.569409323267360 Change is -0.000000000018966 + Root 11 : 14.569409323274860 Change is -0.000000000018734 + Root 12 : 15.341148412747890 Change is -0.000000000000076 + Root 13 : 15.868883040373610 Change is 0.000000000000042 + Root 14 : 16.026962374743190 Change is -0.000000000000033 + Root 15 : 16.026962374748380 Change is -0.000000000001544 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.798 Y2= 0.798 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= 2.622 Y2= 1.622 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= 1.002 Y2= 0.002 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= 1.010 Y2= 0.010 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= 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= 1.035 Y2= 0.035 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= 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 + ExtSpn: IState= 8 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= 9 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 + ExtSpn: IState= 10 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= 11 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= 12 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 + ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.8076 3.2674 0.1468 + 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 -0.5446 0.2966 0.0872 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1094 0.0120 0.1185 + 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 0.1847 0.0341 0.0516 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 -0.6898 -2.1657 0.0000 + 15 -2.1657 0.6898 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 -0.7962 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 -0.7190 -0.7190 0.1635 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3438 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.1830 -0.1830 -4.6240 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 -2.2204 0.7072 + 15 0.0000 0.0000 0.0000 0.0000 0.7072 2.2204 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0001 0.0000 90.00 + 15 0.0000 0.0000 0.0001 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0002 0.0000 0.0001 + 15 0.0002 0.0000 0.0000 0.0001 + 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 -0.1978 0.1978 0.1319 + 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 -0.1006 0.1006 0.0671 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -1.0912 eV -1136.20 nm f=-0.0000 =2.000 + 1A -> 2A -0.94716 + 1B -> 2B 0.94716 + 1A <- 2A 0.63081 + 1B <- 2B -0.63081 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.957460447197 + 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 1.8335 eV 676.22 nm f=0.1468 =0.000 + 1A -> 2A 1.14392 + 1B -> 2B 1.14392 + 1A <- 2A -0.89961 + 1B <- 2B -0.89961 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.2776 eV 133.64 nm f=0.0000 =2.000 + 1A -> 3A -0.70696 + 1B -> 3B 0.70696 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.5998 eV 116.97 nm f=0.0000 =2.000 + 1A -> 4A -0.70612 + 1B -> 4B 0.70612 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 10.9725 eV 112.99 nm f=0.0000 =0.000 + 1A -> 3A 0.70744 + 1B -> 3B 0.70744 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.0029 eV 103.30 nm f=0.0872 =0.000 + 1A -> 2A 0.13068 + 1A -> 4A 0.70679 + 1B -> 2B 0.13068 + 1B -> 4B 0.70679 + 1A <- 2A -0.12897 + 1B <- 2B -0.12897 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.1908 eV 87.37 nm f=0.0000 =2.000 + 1A -> 5A 0.70719 + 1B -> 5B -0.70719 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.4684 eV 85.69 nm f=0.0000 =2.000 + 1A -> 6A 0.70728 + 1B -> 6B -0.39761 + 1B -> 7B 0.58503 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.4684 eV 85.69 nm f=0.0000 =2.000 + 1A -> 7A 0.70728 + 1B -> 6B -0.58503 + 1B -> 7B -0.39761 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.5694 eV 85.10 nm f=0.0000 =2.000 + 1A -> 9A 0.70156 + 1B -> 8B -0.62024 + 1B -> 9B 0.34007 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.5694 eV 85.10 nm f=0.0000 =2.000 + 1A -> 8A 0.70156 + 1B -> 8B -0.34007 + 1B -> 9B -0.62024 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.3411 eV 80.82 nm f=0.0000 =2.000 + 1A -> 10A -0.70727 + 1B -> 10B 0.70727 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 15.8689 eV 78.13 nm f=0.0000 =0.000 + 1A -> 5A -0.70708 + 1B -> 5B -0.70708 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0270 eV 77.36 nm f=0.0000 =0.000 + 1A -> 8A 0.31970 + 1A -> 9A -0.63076 + 1B -> 8B -0.47063 + 1B -> 9B 0.52780 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.0270 eV 77.36 nm f=0.0000 =0.000 + 1A -> 8A 0.63076 + 1A -> 9A 0.31970 + 1B -> 8B 0.52780 + 1B -> 9B 0.47063 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:33:13 2021, MaxMem= 33554432 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 68 7.369932 + Leave Link 108 at Tue Jan 19 19:33:13 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 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 Tue Jan 19 19:33:13 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 0.1356864637 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:33:13 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= 1.80D-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 Tue Jan 19 19:33:13 2021, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:33:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:33:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:33:14 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 R1 and R2 ints in memory in canonical form, NReq=8159991. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.916672136224726 + DIIS: error= 1.24D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.916672136224726 IErMin= 1 ErrMin= 1.24D-04 + ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-07 BMatP= 7.88D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.282 Goal= None Shift= 0.000 + Gap= 1.282 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=1.98D-04 OVMax= 3.47D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.916672287414319 Delta-E= -0.000000151190 Rises=F Damp=F + DIIS: error= 1.07D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.916672287414319 IErMin= 2 ErrMin= 1.07D-05 + ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 7.88D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.315D-02 0.100D+01 + Coeff: -0.315D-02 0.100D+01 + Gap= 0.035 Goal= None Shift= 0.000 + Gap= 0.035 Goal= None Shift= 0.000 + RMSDP=5.52D-07 MaxDP=1.43D-05 DE=-1.51D-07 OVMax= 3.10D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.916671705226897 Delta-E= 0.000000582187 Rises=F Damp=F + DIIS: error= 1.21D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.916671705226897 IErMin= 1 ErrMin= 1.21D-04 + ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-07 BMatP= 5.85D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.035 Goal= None Shift= 0.000 + Gap= 0.035 Goal= None Shift= 0.000 + RMSDP=5.52D-07 MaxDP=1.43D-05 DE= 5.82D-07 OVMax= 6.37D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.916671745941160 Delta-E= -0.000000040714 Rises=F Damp=F + DIIS: error= 3.89D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.916671745941160 IErMin= 2 ErrMin= 3.89D-06 + ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-10 BMatP= 5.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D-01 0.102D+01 + Coeff: -0.247D-01 0.102D+01 + Gap= 0.035 Goal= None Shift= 0.000 + Gap= 0.035 Goal= None Shift= 0.000 + RMSDP=5.78D-07 MaxDP=1.32D-05 DE=-4.07D-08 OVMax= 7.27D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.916671748492577 Delta-E= -0.000000002551 Rises=F Damp=F + DIIS: error= 8.47D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.916671748492577 IErMin= 2 ErrMin= 3.89D-06 + ErrMax= 8.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 5.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.240D-01 0.998D+00 0.265D-01 + Coeff: -0.240D-01 0.998D+00 0.265D-01 + Gap= 0.035 Goal= None Shift= 0.000 + Gap= 0.035 Goal= None Shift= 0.000 + RMSDP=9.21D-08 MaxDP=2.21D-06 DE=-2.55D-09 OVMax= 1.28D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.916671749267077 Delta-E= -0.000000000774 Rises=F Damp=F + DIIS: error= 9.18D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.916671749267077 IErMin= 2 ErrMin= 3.89D-06 + ErrMax= 9.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 5.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-01 0.515D+00 0.410D+01-0.360D+01 + Coeff: -0.126D-01 0.515D+00 0.410D+01-0.360D+01 + Gap= 0.035 Goal= None Shift= 0.000 + Gap= 0.035 Goal= None Shift= 0.000 + RMSDP=8.67D-07 MaxDP=2.62D-05 DE=-7.74D-10 OVMax= 1.51D-04 + + Cycle 7 Pass 1 IDiag 1: + E=-0.916671735060608 Delta-E= 0.000000014206 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin=-0.916671749267077 IErMin= 2 ErrMin= 3.89D-06 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 5.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.104D-02-0.585D-01 0.800D+01-0.706D+01 0.111D+00 + Coeff: 0.104D-02-0.585D-01 0.800D+01-0.706D+01 0.111D+00 + Gap= 0.035 Goal= None Shift= 0.000 + Gap= 0.035 Goal= None Shift= 0.000 + RMSDP=7.94D-07 MaxDP=2.29D-05 DE= 1.42D-08 OVMax= 1.31D-04 + + Cycle 8 Pass 1 IDiag 1: + E=-0.916671745933180 Delta-E= -0.000000010873 Rises=F Damp=F + DIIS: error= 1.17D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 4 EnMin=-0.916671749267077 IErMin= 6 ErrMin= 1.17D-08 + ErrMax= 1.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-15 BMatP= 5.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-03-0.601D-02 0.741D+00-0.653D+00 0.103D-01 0.908D+00 + Coeff: 0.112D-03-0.601D-02 0.741D+00-0.653D+00 0.103D-01 0.908D+00 + Gap= 0.035 Goal= None Shift= 0.000 + Gap= 0.035 Goal= None Shift= 0.000 + RMSDP=7.80D-10 MaxDP=2.43D-08 DE=-1.09D-08 OVMax= 4.21D-08 + + SCF Done: E(UB3LYP) = -0.916671745933 A.U. after 8 cycles + NFock= 8 Conv=0.78D-09 -V/T= 2.0913 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.400199268042D-01 PE=-2.111258044398D+00 EE= 2.188799079194D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:33:15 2021, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12345284D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.34669737D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12345284D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.34669737D-01 + + Leave Link 801 at Tue Jan 19 19:33:15 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 8 was old state 9 + New state 9 was old state 8 + New state 10 was old state 11 + New state 11 was old state 10 + Excitation Energies [eV] at current iteration: + Root 1 : -1.057487934037736 + Root 2 : 1.775601790482204 + Root 3 : 9.267449195052023 + Root 4 : 10.596957423292420 + Root 5 : 10.952882439817800 + Root 6 : 12.009949758080070 + Root 7 : 14.226976202160990 + Root 8 : 14.466487689890980 + Root 9 : 14.466487689895590 + Root 10 : 14.553706731846150 + Root 11 : 14.553706731848240 + Root 12 : 15.238233514781150 + Root 13 : 15.902840296279740 + Root 14 : 16.014330567493310 + Root 15 : 16.014330567500170 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 0.475913466815506 + Root 9 not converged, maximum delta is 0.475913466818422 + Root 10 not converged, maximum delta is 0.288825207660633 + Root 11 not converged, maximum delta is 0.288825207660726 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.415071719615232 + Root 15 not converged, maximum delta is 0.415071719615178 + Excitation Energies [eV] at current iteration: + Root 1 : -1.057494830711795 Change is -0.000006896674059 + Root 2 : 1.775556750392741 Change is -0.000045040089463 + Root 3 : 9.267425773784771 Change is -0.000023421267253 + Root 4 : 10.596937422106790 Change is -0.000020001185635 + Root 5 : 10.952840864561580 Change is -0.000041575256226 + Root 6 : 12.009889785112070 Change is -0.000059972967998 + Root 7 : 14.226910688325620 Change is -0.000065513835368 + Root 8 : 14.466451054168030 Change is -0.000036635722954 + Root 9 : 14.466451054168630 Change is -0.000036635726966 + Root 10 : 14.553666544664590 Change is -0.000040187181563 + Root 11 : 14.553666544665800 Change is -0.000040187182433 + Root 12 : 15.238126759456740 Change is -0.000106755324409 + Root 13 : 15.902713595398080 Change is -0.000126700881657 + Root 14 : 16.014299785006950 Change is -0.000030782486359 + Root 15 : 16.014299785008370 Change is -0.000030782491806 + Iteration 3 Dimension 70 NMult 60 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 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.257930877855881 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.257930877852411 + Root 10 not converged, maximum delta is 0.207951803233066 + Root 11 not converged, maximum delta is 0.207951803233070 + Root 12 has converged. + Root 13 has converged. + New state 14 was old state 15 + Root 14 not converged, maximum delta is 0.243160449427501 + New state 15 was old state 14 + Root 15 not converged, maximum delta is 0.243160449427513 + Excitation Energies [eV] at current iteration: + Root 1 : -1.057494830711445 Change is 0.000000000000350 + Root 2 : 1.775556750394083 Change is 0.000000000001343 + Root 3 : 9.267425773784799 Change is 0.000000000000027 + Root 4 : 10.596937422106840 Change is 0.000000000000054 + Root 5 : 10.952840864561540 Change is -0.000000000000038 + Root 6 : 12.009889785112040 Change is -0.000000000000033 + Root 7 : 14.226910688325670 Change is 0.000000000000048 + Root 8 : 14.466450933146980 Change is -0.000000121021649 + Root 9 : 14.466450933149440 Change is -0.000000121018591 + Root 10 : 14.553666371264830 Change is -0.000000173399758 + Root 11 : 14.553666371266710 Change is -0.000000173399090 + Root 12 : 15.238126759456720 Change is -0.000000000000021 + Root 13 : 15.902713595398150 Change is 0.000000000000066 + Root 14 : 16.014299716645190 Change is -0.000000068363182 + Root 15 : 16.014299716648530 Change is -0.000000068358421 + Iteration 4 Dimension 72 NMult 70 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 0.239458171148954 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.239458171148937 + Root 10 not converged, maximum delta is 0.166870602566820 + Root 11 not converged, maximum delta is 0.166870602566907 + Root 12 has converged. + Root 13 has converged. + New state 14 was old state 15 + Root 14 not converged, maximum delta is 0.328993598242551 + New state 15 was old state 14 + Root 15 not converged, maximum delta is 0.328993598242514 + Excitation Energies [eV] at current iteration: + Root 1 : -1.057494830712572 Change is -0.000000000001127 + Root 2 : 1.775556750390889 Change is -0.000000000003195 + Root 3 : 9.267425773784630 Change is -0.000000000000169 + Root 4 : 10.596937422106790 Change is -0.000000000000047 + Root 5 : 10.952840864561550 Change is 0.000000000000008 + Root 6 : 12.009889785112160 Change is 0.000000000000122 + Root 7 : 14.226910688325700 Change is 0.000000000000027 + Root 8 : 14.466450917050080 Change is -0.000000016099354 + Root 9 : 14.466450917051270 Change is -0.000000016095714 + Root 10 : 14.553666371264900 Change is 0.000000000000069 + Root 11 : 14.553666371266930 Change is 0.000000000000214 + Root 12 : 15.238126759456740 Change is 0.000000000000012 + Root 13 : 15.902713595398120 Change is -0.000000000000027 + Root 14 : 16.014299716645060 Change is -0.000000000003477 + Root 15 : 16.014299716648600 Change is 0.000000000003414 + Iteration 5 Dimension 74 NMult 72 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 0.533342348155305 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.533342348155286 + Root 10 not converged, maximum delta is 0.172038946391390 + Root 11 not converged, maximum delta is 0.172038946391417 + Root 12 has converged. + Root 13 has converged. + New state 14 was old state 15 + Root 14 not converged, maximum delta is 0.364204708446679 + New state 15 was old state 14 + Root 15 not converged, maximum delta is 0.364204708446775 + Excitation Energies [eV] at current iteration: + Root 1 : -1.057494830711989 Change is 0.000000000000583 + Root 2 : 1.775556750392602 Change is 0.000000000001713 + Root 3 : 9.267425773784648 Change is 0.000000000000018 + Root 4 : 10.596937422106810 Change is 0.000000000000015 + Root 5 : 10.952840864561500 Change is -0.000000000000045 + Root 6 : 12.009889785111990 Change is -0.000000000000171 + Root 7 : 14.226910688325660 Change is -0.000000000000039 + Root 8 : 14.466450916487460 Change is -0.000000000563801 + Root 9 : 14.466450916493020 Change is -0.000000000557067 + Root 10 : 14.553666371264870 Change is -0.000000000000030 + Root 11 : 14.553666371266880 Change is -0.000000000000045 + Root 12 : 15.238126759456740 Change is 0.000000000000009 + Root 13 : 15.902713595398160 Change is 0.000000000000042 + Root 14 : 16.014299716644830 Change is -0.000000000003767 + Root 15 : 16.014299716648760 Change is 0.000000000003707 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.841 Y2= 0.841 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= 2.696 Y2= 1.696 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= 1.002 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= 4 X2= 1.011 Y2= 0.011 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= 1.11D-15 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.035 Y2= 0.035 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= 7 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= 8 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= 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= 2.000 S2= 2.000 + ExtSpn: IState= 10 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= 11 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= 12 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-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 1.7974 3.2305 0.1405 + 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 -0.5350 0.2863 0.0842 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1047 0.0110 0.1120 + 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 0.1802 0.0325 0.0490 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 -1.0680 -2.0436 0.0000 + 15 -2.0436 1.0680 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 -0.7717 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 -0.7200 -0.7200 0.1398 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3277 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.1754 -0.1754 -4.6917 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 -2.0909 1.0927 + 15 0.0000 0.0000 0.0000 0.0000 1.0927 2.0909 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.1882 0.1882 0.1255 + 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 -0.0964 0.0964 0.0643 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -1.0575 eV -1172.43 nm f=-0.0000 =2.000 + 1A -> 2A -0.95867 + 1B -> 2B 0.95867 + 1A <- 2A 0.64792 + 1B <- 2B -0.64792 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.955533967573 + 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 1.7756 eV 698.28 nm f=0.1405 =0.000 + 1A -> 2A 1.16000 + 1B -> 2B 1.16000 + 1A <- 2A -0.91995 + 1B <- 2B -0.91995 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.2674 eV 133.78 nm f=0.0000 =2.000 + 1A -> 3A -0.70696 + 1B -> 3B 0.70696 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.5969 eV 117.00 nm f=0.0000 =2.000 + 1A -> 4A -0.70616 + 1B -> 4B 0.70616 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 10.9528 eV 113.20 nm f=0.0000 =0.000 + 1A -> 3A 0.70745 + 1B -> 3B 0.70745 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.0099 eV 103.24 nm f=0.0842 =0.000 + 1A -> 2A 0.13151 + 1A -> 4A 0.70683 + 1B -> 2B 0.13151 + 1B -> 4B 0.70683 + 1A <- 2A -0.12996 + 1B <- 2B -0.12996 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.2269 eV 87.15 nm f=0.0000 =2.000 + 1A -> 5A 0.70722 + 1B -> 5B -0.70722 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.4665 eV 85.70 nm f=0.0000 =2.000 + 1A -> 6A 0.50034 + 1A -> 7A 0.50002 + 1B -> 6B -0.44278 + 1B -> 7B -0.55164 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.4665 eV 85.70 nm f=0.0000 =2.000 + 1A -> 6A -0.50002 + 1A -> 7A 0.50034 + 1B -> 6B 0.55164 + 1B -> 7B -0.44278 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.5537 eV 85.19 nm f=0.0000 =2.000 + 1A -> 8A 0.26053 + 1A -> 9A 0.65762 + 1B -> 8B -0.70215 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.5537 eV 85.19 nm f=0.0000 =2.000 + 1A -> 8A 0.65762 + 1A -> 9A -0.26053 + 1B -> 9B -0.70215 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.2381 eV 81.36 nm f=0.0000 =2.000 + 1A -> 10A -0.70728 + 1B -> 10B 0.70728 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 15.9027 eV 77.96 nm f=0.0000 =0.000 + 1A -> 5A -0.70708 + 1B -> 5B -0.70708 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0143 eV 77.42 nm f=0.0000 =0.000 + 1A -> 8A -0.65962 + 1A -> 9A 0.25487 + 1B -> 9B -0.70266 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.0143 eV 77.42 nm f=0.0000 =0.000 + 1A -> 8A 0.25487 + 1A -> 9A 0.65962 + 1B -> 8B 0.70266 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:33:21 2021, MaxMem= 33554432 cpu: 5.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 69 7.464418 + Leave Link 108 at Tue Jan 19 19:33:21 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 3.950000( 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 Tue Jan 19 19:33:21 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 0.1339689136 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:33:21 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 Tue Jan 19 19:33:21 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:33:21 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:33:21 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:33:22 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 R1 and R2 ints in memory in canonical form, NReq=8159936. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.916022718759365 + DIIS: error= 1.17D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.916022718759365 IErMin= 1 ErrMin= 1.17D-04 + ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-07 BMatP= 6.54D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.283 Goal= None Shift= 0.000 + Gap= 1.283 Goal= None Shift= 0.000 + RMSDP=9.00D-06 MaxDP=1.94D-04 OVMax= 3.32D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E=-0.916020598665363 Delta-E= 0.000002120094 Rises=F Damp=F + DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.916020598665363 IErMin= 1 ErrMin= 1.14D-04 + ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-07 BMatP= 4.60D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.034 Goal= None Shift= 0.000 + Gap= 0.034 Goal= None Shift= 0.000 + RMSDP=9.00D-06 MaxDP=1.94D-04 DE= 2.12D-06 OVMax= 6.10D-05 + + Cycle 3 Pass 1 IDiag 1: + E=-0.916020628728415 Delta-E= -0.000000030063 Rises=F Damp=F + DIIS: error= 3.53D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.916020628728415 IErMin= 2 ErrMin= 3.53D-06 + ErrMax= 3.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-10 BMatP= 4.60D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D-01 0.103D+01 + Coeff: -0.263D-01 0.103D+01 + Gap= 0.034 Goal= None Shift= 0.000 + Gap= 0.034 Goal= None Shift= 0.000 + RMSDP=1.31D-07 MaxDP=1.88D-06 DE=-3.01D-08 OVMax= 4.12D-06 + + Cycle 4 Pass 1 IDiag 1: + E=-0.916020628790564 Delta-E= -0.000000000062 Rises=F Damp=F + DIIS: error= 1.33D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.916020628790564 IErMin= 3 ErrMin= 1.33D-07 + ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-13 BMatP= 5.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.301D-03-0.279D-01 0.103D+01 + Coeff: 0.301D-03-0.279D-01 0.103D+01 + Gap= 0.034 Goal= None Shift= 0.000 + Gap= 0.034 Goal= None Shift= 0.000 + RMSDP=1.29D-08 MaxDP=4.05D-07 DE=-6.21D-11 OVMax= 7.94D-07 + + Cycle 5 Pass 1 IDiag 1: + E=-0.916020628790445 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.83D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.916020628790564 IErMin= 3 ErrMin= 1.33D-07 + ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-13 BMatP= 8.81D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.205D-03-0.159D-01 0.501D+00 0.515D+00 + Coeff: 0.205D-03-0.159D-01 0.501D+00 0.515D+00 + Gap= 0.034 Goal= None Shift= 0.000 + Gap= 0.034 Goal= None Shift= 0.000 + RMSDP=4.40D-08 MaxDP=9.98D-07 DE= 1.19D-13 OVMax= 5.59D-06 + + Cycle 6 Pass 1 IDiag 1: + E=-0.916020628757708 Delta-E= 0.000000000033 Rises=F Damp=F + DIIS: error= 1.63D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 3 EnMin=-0.916020628790564 IErMin= 3 ErrMin= 1.33D-07 + ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-11 BMatP= 6.23D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-03-0.592D-02 0.837D-01 0.830D+00 0.922D-01 + Coeff: 0.118D-03-0.592D-02 0.837D-01 0.830D+00 0.922D-01 + Gap= 0.034 Goal= None Shift= 0.000 + Gap= 0.034 Goal= None Shift= 0.000 + RMSDP=3.96D-08 MaxDP=8.96D-07 DE= 3.27D-11 OVMax= 5.03D-06 + + Cycle 7 Pass 1 IDiag 1: + E=-0.916020628790863 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 3.02D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.916020628790863 IErMin= 6 ErrMin= 3.02D-09 + ErrMax= 3.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-16 BMatP= 6.23D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-04-0.891D-03 0.122D-01 0.129D+00 0.145D-01 0.845D+00 + Coeff: 0.181D-04-0.891D-03 0.122D-01 0.129D+00 0.145D-01 0.845D+00 + Gap= 0.034 Goal= None Shift= 0.000 + Gap= 0.034 Goal= None Shift= 0.000 + RMSDP=1.10D-09 MaxDP=2.45D-08 DE=-3.32D-11 OVMax= 1.41D-07 + + SCF Done: E(UB3LYP) = -0.916020628791 A.U. after 7 cycles + NFock= 7 Conv=0.11D-08 -V/T= 2.0886 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.414971576710D-01 PE=-2.108755238375D+00 EE= 2.172685383459D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:33:23 2021, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12346374D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.33838124D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12346374D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.33838124D-01 + + Leave Link 801 at Tue Jan 19 19:33:23 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + New state 14 was old state 15 + New state 15 was old state 14 + Excitation Energies [eV] at current iteration: + Root 1 : -1.024624337267958 + Root 2 : 1.719337235431399 + Root 3 : 9.259466063565458 + Root 4 : 10.593806035801280 + Root 5 : 10.935764181688320 + Root 6 : 12.016882821236590 + Root 7 : 14.258056842034340 + Root 8 : 14.463984967752480 + Root 9 : 14.463984967757940 + Root 10 : 14.539277993108470 + Root 11 : 14.539277993110390 + Root 12 : 15.143903147952970 + Root 13 : 15.931412623794240 + Root 14 : 16.002944166819960 + Root 15 : 16.002944166827460 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 not converged, maximum delta is 0.344866746635828 + Root 11 not converged, maximum delta is 0.344866746635889 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.093356212309903 + Root 15 not converged, maximum delta is 0.093356212309938 + Excitation Energies [eV] at current iteration: + Root 1 : -1.024630766497075 Change is -0.000006429229118 + Root 2 : 1.719294343967099 Change is -0.000042891464300 + Root 3 : 9.259442412819407 Change is -0.000023650746051 + Root 4 : 10.593788584092630 Change is -0.000017451708644 + Root 5 : 10.935722373948520 Change is -0.000041807739804 + Root 6 : 12.016827228054500 Change is -0.000055593182089 + Root 7 : 14.258007731361320 Change is -0.000049110673029 + Root 8 : 14.463922065137880 Change is -0.000062902614600 + Root 9 : 14.463922065143340 Change is -0.000062902614609 + Root 10 : 14.539240714664380 Change is -0.000037278444094 + Root 11 : 14.539240714665580 Change is -0.000037278444804 + Root 12 : 15.143806638266750 Change is -0.000096509686220 + Root 13 : 15.931301408555630 Change is -0.000111215238609 + Root 14 : 16.002905246040670 Change is -0.000038920779285 + Root 15 : 16.002905246048600 Change is -0.000038920778856 + Iteration 3 Dimension 68 NMult 60 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 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.012655682838993 + Root 9 not converged, maximum delta is 0.012655682839740 + Root 10 not converged, maximum delta is 0.142936877581539 + Root 11 not converged, maximum delta is 0.142936877581511 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.236092138692445 + Root 15 not converged, maximum delta is 0.236092138692536 + Excitation Energies [eV] at current iteration: + Root 1 : -1.024630766496594 Change is 0.000000000000481 + Root 2 : 1.719294343966477 Change is -0.000000000000622 + Root 3 : 9.259442412819327 Change is -0.000000000000080 + Root 4 : 10.593788584092610 Change is -0.000000000000023 + Root 5 : 10.935722373948460 Change is -0.000000000000053 + Root 6 : 12.016827228054500 Change is 0.000000000000000 + Root 7 : 14.258007731361330 Change is 0.000000000000012 + Root 8 : 14.463922065084810 Change is -0.000000000053074 + Root 9 : 14.463922065090200 Change is -0.000000000053132 + Root 10 : 14.539240658119720 Change is -0.000000056544657 + Root 11 : 14.539240658121490 Change is -0.000000056544089 + Root 12 : 15.143806638266700 Change is -0.000000000000045 + Root 13 : 15.931301408555600 Change is -0.000000000000030 + Root 14 : 16.002905170476760 Change is -0.000000075563915 + Root 15 : 16.002905170481080 Change is -0.000000075567523 + Iteration 4 Dimension 74 NMult 68 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 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.275215090904480 + Root 9 not converged, maximum delta is 0.275215090902872 + Root 10 not converged, maximum delta is 0.107017995553166 + Root 11 not converged, maximum delta is 0.107017995553159 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.514409900114228 + Root 15 not converged, maximum delta is 0.514409900113907 + Excitation Energies [eV] at current iteration: + Root 1 : -1.024630766496875 Change is -0.000000000000281 + Root 2 : 1.719294343967338 Change is 0.000000000000861 + Root 3 : 9.259442412819379 Change is 0.000000000000053 + Root 4 : 10.593788584092590 Change is -0.000000000000015 + Root 5 : 10.935722373948490 Change is 0.000000000000030 + Root 6 : 12.016827228054580 Change is 0.000000000000074 + Root 7 : 14.258007731361330 Change is 0.000000000000006 + Root 8 : 14.463921875422770 Change is -0.000000189662035 + Root 9 : 14.463921875428920 Change is -0.000000189661283 + Root 10 : 14.539240657910260 Change is -0.000000000209457 + Root 11 : 14.539240657912920 Change is -0.000000000208578 + Root 12 : 15.143806638266650 Change is -0.000000000000054 + Root 13 : 15.931301408555610 Change is 0.000000000000006 + Root 14 : 16.002905170464300 Change is -0.000000000012459 + Root 15 : 16.002905170470600 Change is -0.000000000010480 + Iteration 5 Dimension 76 NMult 74 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 0.219654017237118 + Root 9 not converged, maximum delta is 0.219654017236801 + Root 10 not converged, maximum delta is 0.376508460610715 + Root 11 not converged, maximum delta is 0.376508460610709 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.328003107227929 + Root 15 not converged, maximum delta is 0.328003107227579 + Excitation Energies [eV] at current iteration: + Root 1 : -1.024630766497115 Change is -0.000000000000241 + Root 2 : 1.719294343966621 Change is -0.000000000000717 + Root 3 : 9.259442412819345 Change is -0.000000000000035 + Root 4 : 10.593788584092600 Change is 0.000000000000008 + Root 5 : 10.935722373948520 Change is 0.000000000000030 + Root 6 : 12.016827228054470 Change is -0.000000000000103 + Root 7 : 14.258007731361350 Change is 0.000000000000021 + Root 8 : 14.463921874670160 Change is -0.000000000752606 + Root 9 : 14.463921874676280 Change is -0.000000000752642 + Root 10 : 14.539240657911180 Change is 0.000000000000915 + Root 11 : 14.539240657913480 Change is 0.000000000000562 + Root 12 : 15.143806638266700 Change is 0.000000000000048 + Root 13 : 15.931301408555640 Change is 0.000000000000030 + Root 14 : 16.002905170463510 Change is -0.000000000000792 + Root 15 : 16.002905170470370 Change is -0.000000000000233 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.887 Y2= 0.887 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= 2.773 Y2= 1.773 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= 1.002 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 + ExtSpn: IState= 4 X2= 1.011 Y2= 0.011 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= 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= 1.036 Y2= 0.036 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= 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 + ExtSpn: IState= 8 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= 2.000 S2= 2.000 + ExtSpn: IState= 9 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= 10 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= 2.000 S2= 2.000 + ExtSpn: IState= 11 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= 12 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= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.7869 3.1930 0.1345 + 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 -0.5242 0.2748 0.0809 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1001 0.0100 0.1058 + 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 0.1751 0.0307 0.0463 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 -1.3952 1.8770 0.0000 + 15 -1.8770 -1.3952 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 -0.7474 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 -0.7213 -0.7213 0.1147 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3072 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.1679 -0.1679 -4.7587 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 1.9168 1.4248 + 15 0.0000 0.0000 0.0000 0.0000 -1.4248 1.9168 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0002 0.0001 90.00 + 15 0.0000 0.0000 0.0002 0.0001 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 -0.0001 0.0004 0.0000 0.0001 + 15 0.0004 -0.0001 0.0000 0.0001 + 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 -0.1789 0.1789 0.1193 + 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 -0.0918 0.0918 0.0612 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -1.0246 eV -1210.04 nm f=-0.0000 =2.000 + 1A -> 2A -0.97047 + 1B -> 2B 0.97047 + 1A <- 2A 0.66522 + 1B <- 2B -0.66522 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.953675118241 + 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 1.7193 eV 721.13 nm f=0.1345 =0.000 + 1A -> 2A 1.17646 + 1B -> 2B 1.17646 + 1A <- 2A -0.94060 + 1B <- 2B -0.94060 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.2594 eV 133.90 nm f=0.0000 =2.000 + 1A -> 3A -0.70697 + 1B -> 3B 0.70697 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.5938 eV 117.03 nm f=0.0000 =2.000 + 1A -> 4A -0.70620 + 1B -> 4B 0.70620 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 10.9357 eV 113.38 nm f=0.0000 =0.000 + 1A -> 3A 0.70745 + 1B -> 3B 0.70745 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.0168 eV 103.18 nm f=0.0809 =0.000 + 1A -> 2A 0.13238 + 1A -> 4A 0.70686 + 1B -> 2B 0.13238 + 1B -> 4B 0.70686 + 1A <- 2A -0.13097 + 1B <- 2B -0.13097 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.2580 eV 86.96 nm f=0.0000 =2.000 + 1A -> 5A 0.70723 + 1B -> 5B -0.70723 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.4639 eV 85.72 nm f=0.0000 =2.000 + 1A -> 6A 0.70495 + 1B -> 7B -0.70323 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.4639 eV 85.72 nm f=0.0000 =2.000 + 1A -> 7A -0.70495 + 1B -> 6B 0.70323 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.5392 eV 85.28 nm f=0.0000 =2.000 + 1A -> 8A 0.70729 + 1B -> 8B 0.57296 + 1B -> 9B 0.41480 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.5392 eV 85.28 nm f=0.0000 =2.000 + 1A -> 9A 0.70729 + 1B -> 8B 0.41480 + 1B -> 9B -0.57296 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.1438 eV 81.87 nm f=0.0000 =2.000 + 1A -> 10A -0.70730 + 1B -> 10B 0.70730 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 15.9313 eV 77.82 nm f=0.0000 =0.000 + 1A -> 5A -0.70709 + 1B -> 5B -0.70709 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 16.0029 eV 77.48 nm f=0.0000 =0.000 + 1A -> 8A 0.66426 + 1A -> 9A 0.24252 + 1B -> 8B -0.68273 + 1B -> 9B -0.18423 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 16.0029 eV 77.48 nm f=0.0000 =0.000 + 1A -> 8A 0.24252 + 1A -> 9A -0.66426 + 1B -> 8B 0.18423 + 1B -> 9B -0.68273 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:33:30 2021, MaxMem= 33554432 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 70 7.558905 + Leave Link 108 at Tue Jan 19 19:33:30 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 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 Tue Jan 19 19:33:30 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 0.1322943021 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 Tue Jan 19 19:33:30 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= 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 Tue Jan 19 19:33:31 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Tue Jan 19 19:33:31 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Jan 19 19:33:31 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-35034.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 Tue Jan 19 19:33:31 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 R1 and R2 ints in memory in canonical form, NReq=8159882. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + 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=-0.915406771820810 + DIIS: error= 1.01D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.915406771820810 IErMin= 1 ErrMin= 1.01D-04 + ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-07 BMatP= 4.94D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.283 Goal= None Shift= 0.000 + Gap= 1.283 Goal= None Shift= 0.000 + RMSDP=9.20D-06 MaxDP=1.91D-04 OVMax= 3.21D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E=-0.915403602229890 Delta-E= 0.000003169591 Rises=F Damp=F + DIIS: error= 9.89D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.915403602229890 IErMin= 1 ErrMin= 9.89D-05 + ErrMax= 9.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 3.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.033 Goal= None Shift= 0.000 + Gap= 0.033 Goal= None Shift= 0.000 + RMSDP=9.20D-06 MaxDP=1.91D-04 DE= 3.17D-06 OVMax= 6.15D-05 + + Cycle 3 Pass 1 IDiag 1: + E=-0.915403625379573 Delta-E= -0.000000023150 Rises=F Damp=F + DIIS: error= 3.25D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.915403625379573 IErMin= 2 ErrMin= 3.25D-06 + ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-10 BMatP= 3.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.302D-01 0.103D+01 + Coeff: -0.302D-01 0.103D+01 + Gap= 0.033 Goal= None Shift= 0.000 + Gap= 0.033 Goal= None Shift= 0.000 + RMSDP=3.54D-07 MaxDP=8.86D-06 DE=-2.31D-08 OVMax= 4.33D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.915403626369277 Delta-E= -0.000000000990 Rises=F Damp=F + DIIS: error= 4.76D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.915403626369277 IErMin= 2 ErrMin= 3.25D-06 + ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 4.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.226D-01 0.769D+00 0.254D+00 + Coeff: -0.226D-01 0.769D+00 0.254D+00 + Gap= 0.033 Goal= None Shift= 0.000 + Gap= 0.033 Goal= None Shift= 0.000 + RMSDP=5.61D-07 MaxDP=1.26D-05 DE=-9.90D-10 OVMax= 7.23D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.915403630940834 Delta-E= -0.000000004572 Rises=F Damp=F + DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.915403630940834 IErMin= 2 ErrMin= 3.25D-06 + ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 4.30D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-03-0.165D-01 0.173D+01-0.712D+00 + Coeff: -0.110D-03-0.165D-01 0.173D+01-0.712D+00 + Gap= 0.033 Goal= None Shift= 0.000 + Gap= 0.033 Goal= None Shift= 0.000 + RMSDP=9.56D-07 MaxDP=2.41D-05 DE=-4.57D-09 OVMax= 1.37D-04 + + Cycle 6 Pass 1 IDiag 1: + E=-0.915403625003240 Delta-E= 0.000000005938 Rises=F Damp=F + DIIS: error= 5.96D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin=-0.915403630940834 IErMin= 2 ErrMin= 3.25D-06 + ErrMax= 5.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-10 BMatP= 4.30D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-03-0.251D-01 0.166D+01-0.684D+00 0.523D-01 + Coeff: 0.166D-03-0.251D-01 0.166D+01-0.684D+00 0.523D-01 + Gap= 0.033 Goal= None Shift= 0.000 + Gap= 0.033 Goal= None Shift= 0.000 + RMSDP=1.45D-07 MaxDP=3.42D-06 DE= 5.94D-09 OVMax= 1.95D-05 + + Cycle 7 Pass 1 IDiag 1: + E=-0.915403625426648 Delta-E= -0.000000000423 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 4 EnMin=-0.915403630940834 IErMin= 6 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-13 BMatP= 4.30D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-03-0.693D-02 0.137D+00-0.570D-01 0.291D-01 0.898D+00 + Coeff: 0.158D-03-0.693D-02 0.137D+00-0.570D-01 0.291D-01 0.898D+00 + Gap= 0.033 Goal= None Shift= 0.000 + Gap= 0.033 Goal= None Shift= 0.000 + RMSDP=4.25D-09 MaxDP=1.43D-07 DE=-4.23D-10 OVMax= 5.83D-07 + + SCF Done: E(UB3LYP) = -0.915403625427 A.U. after 7 cycles + NFock= 7 Conv=0.42D-08 -V/T= 2.0860 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.429181395349D-01 PE=-2.106319730756D+00 EE= 2.157036636469D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Jan 19 19:33:33 2021, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + 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 0.12346821D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.33045561D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12346821D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.33045561D-01 + + Leave Link 801 at Tue Jan 19 19:33:33 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + Ignoring spin specification with unrestricted ground state. + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207827. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 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: 240 roots to seek: 15 dimension of matrix: 138 + Iteration 1 Dimension 30 NMult 0 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -0.992609169821127 + Root 2 : 1.664683874886123 + Root 3 : 9.253605201680937 + Root 4 : 10.590090114581320 + Root 5 : 10.921152312162440 + Root 6 : 12.023421894359230 + Root 7 : 14.284607500076690 + Root 8 : 14.460971042976660 + Root 9 : 14.460971042982850 + Root 10 : 14.526061139337950 + Root 11 : 14.526061139343890 + Root 12 : 15.057711129219380 + Root 13 : 15.955222186778680 + Root 14 : 15.992681457759390 + Root 15 : 15.992681457773790 + Iteration 2 Dimension 60 NMult 30 NNew 30 + CISAX will form 30 AO SS matrices at one time. + NMat= 30 NSing= 30 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 0.373917059042727 + Root 9 not converged, maximum delta is 0.373917059043436 + Root 10 not converged, maximum delta is 0.369384471862740 + Root 11 not converged, maximum delta is 0.369384471862640 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.268682320936326 + Root 15 not converged, maximum delta is 0.268682320936366 + Excitation Energies [eV] at current iteration: + Root 1 : -0.992615117086988 Change is -0.000005947265862 + Root 2 : 1.664642999652880 Change is -0.000040875233243 + Root 3 : 9.253555104816162 Change is -0.000050096864775 + Root 4 : 10.590074373313970 Change is -0.000015741267349 + Root 5 : 10.921110225306800 Change is -0.000042086855638 + Root 6 : 12.023367266071090 Change is -0.000054628288146 + Root 7 : 14.284570759330230 Change is -0.000036740746455 + Root 8 : 14.460953376601690 Change is -0.000017666374975 + Root 9 : 14.460953376604700 Change is -0.000017666378147 + Root 10 : 14.526007507420940 Change is -0.000053631917004 + Root 11 : 14.526007507423750 Change is -0.000053631920134 + Root 12 : 15.057623288177600 Change is -0.000087841041775 + Root 13 : 15.955122301075430 Change is -0.000099885703257 + Root 14 : 15.992648058182900 Change is -0.000033399576490 + Root 15 : 15.992648058192840 Change is -0.000033399580949 + Iteration 3 Dimension 70 NMult 60 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 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.312383905813470 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.312383905812979 + Root 10 not converged, maximum delta is 0.112626746875671 + Root 11 not converged, maximum delta is 0.112626746875604 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.041613938382988 + Root 15 not converged, maximum delta is 0.041613938383074 + Excitation Energies [eV] at current iteration: + Root 1 : -0.992615117087030 Change is -0.000000000000041 + Root 2 : 1.664642999651546 Change is -0.000000000001333 + Root 3 : 9.253555104816128 Change is -0.000000000000035 + Root 4 : 10.590074373313950 Change is -0.000000000000015 + Root 5 : 10.921110225306770 Change is -0.000000000000030 + Root 6 : 12.023367266071000 Change is -0.000000000000089 + Root 7 : 14.284570759330270 Change is 0.000000000000033 + Root 8 : 14.460953273410420 Change is -0.000000103194279 + Root 9 : 14.460953273413810 Change is -0.000000103187880 + Root 10 : 14.526007271071620 Change is -0.000000236349320 + Root 11 : 14.526007271076990 Change is -0.000000236346761 + Root 12 : 15.057623288177740 Change is 0.000000000000142 + Root 13 : 15.955122301075530 Change is 0.000000000000106 + Root 14 : 15.992648002274930 Change is -0.000000055907964 + Root 15 : 15.992648002286980 Change is -0.000000055905867 + Iteration 4 Dimension 72 NMult 70 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 0.045032538862025 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.045032538859940 + Root 10 not converged, maximum delta is 0.258452018507831 + Root 11 not converged, maximum delta is 0.258452018507809 + Root 12 has converged. + Root 13 has converged. + Root 14 not converged, maximum delta is 0.228258118122023 + Root 15 not converged, maximum delta is 0.228258118121966 + Excitation Energies [eV] at current iteration: + Root 1 : -0.992615117086947 Change is 0.000000000000083 + Root 2 : 1.664642999651250 Change is -0.000000000000296 + Root 3 : 9.253555104816208 Change is 0.000000000000080 + Root 4 : 10.590074373313950 Change is 0.000000000000000 + Root 5 : 10.921110225306790 Change is 0.000000000000015 + Root 6 : 12.023367266071040 Change is 0.000000000000041 + Root 7 : 14.284570759330240 Change is -0.000000000000024 + Root 8 : 14.460953237488220 Change is -0.000000035925585 + Root 9 : 14.460953237489210 Change is -0.000000035921211 + Root 10 : 14.526007271070960 Change is -0.000000000000662 + Root 11 : 14.526007271076930 Change is -0.000000000000057 + Root 12 : 15.057623288177660 Change is -0.000000000000088 + Root 13 : 15.955122301075380 Change is -0.000000000000151 + Root 14 : 15.992648002273450 Change is -0.000000000001480 + Root 15 : 15.992648002287680 Change is 0.000000000000704 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.934 Y2= 0.934 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= 2.853 Y2= 1.853 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= 1.002 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= 4 X2= 1.011 Y2= 0.011 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= 1.002 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= 6 X2= 1.036 Y2= 0.036 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= 7 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= 8 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= 2.000 S2= 2.000 + ExtSpn: IState= 9 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= 10 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= 11 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= 12 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= 2.000 S2= 2.000 + ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 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 1.7762 3.1550 0.1287 + 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 -0.5121 0.2623 0.0773 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.0957 0.0092 0.0998 + 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 0.1696 0.0288 0.0434 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 + 14 -1.2766 1.9986 0.0000 + 15 -1.9986 -1.2766 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 -0.7233 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 -0.7226 -0.7226 0.0885 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2823 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 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 -0.1604 -0.1604 -4.8252 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 2.0375 1.3014 + 15 0.0000 0.0000 0.0000 0.0000 -1.3014 2.0375 + <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 + 11 0.0000 0.0000 0.0000 0.0000 90.00 + 12 0.0000 0.0000 0.0000 0.0000 90.00 + 13 0.0000 0.0000 0.0000 0.0000 90.00 + 14 0.0000 0.0000 0.0000 0.0000 90.00 + 15 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 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 + 15 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 -0.1700 0.1700 0.1133 + 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 -0.0869 0.0869 0.0579 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 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: 3.000-?Sym -0.9926 eV -1249.07 nm f=-0.0000 =2.000 + 1A -> 2A -0.98257 + 1B -> 2B 0.98257 + 1A <- 2A 0.68273 + 1B <- 2B -0.68273 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.951881561359 + 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 1.6646 eV 744.81 nm f=0.1287 =0.000 + 1A -> 2A 1.19331 + 1B -> 2B 1.19331 + 1A <- 2A -0.96157 + 1B <- 2B -0.96157 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.2536 eV 133.99 nm f=0.0000 =2.000 + 1A -> 3A -0.70697 + 1B -> 3B 0.70697 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.5901 eV 117.08 nm f=0.0000 =2.000 + 1A -> 4A -0.70624 + 1B -> 4B 0.70624 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 10.9211 eV 113.53 nm f=0.0000 =0.000 + 1A -> 3A 0.70746 + 1B -> 3B 0.70746 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.0234 eV 103.12 nm f=0.0773 =0.000 + 1A -> 2A 0.13330 + 1A -> 4A 0.70689 + 1B -> 2B 0.13330 + 1B -> 4B 0.70689 + 1A <- 2A -0.13201 + 1B <- 2B -0.13201 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.2846 eV 86.80 nm f=0.0000 =2.000 + 1A -> 5A 0.70725 + 1B -> 5B -0.70725 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.4610 eV 85.74 nm f=0.0000 =2.000 + 1A -> 6A 0.26247 + 1A -> 7A 0.65686 + 1B -> 6B -0.42168 + 1B -> 7B 0.56793 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.4610 eV 85.74 nm f=0.0000 =2.000 + 1A -> 6A 0.65686 + 1A -> 7A -0.26247 + 1B -> 6B -0.56793 + 1B -> 7B -0.42168 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.5260 eV 85.35 nm f=0.0000 =2.000 + 1A -> 8A 0.44556 + 1A -> 9A 0.54938 + 1B -> 9B -0.70732 + + Excited state symmetry could not be determined. + Excited State 11: 3.000-?Sym 14.5260 eV 85.35 nm f=0.0000 =2.000 + 1A -> 8A -0.54938 + 1A -> 9A 0.44556 + 1B -> 8B 0.70732 + + Excited state symmetry could not be determined. + Excited State 12: 3.000-?Sym 15.0576 eV 82.34 nm f=0.0000 =2.000 + 1A -> 10A -0.70732 + 1B -> 10B 0.70732 + + Excited state symmetry could not be determined. + Excited State 13: 1.000-?Sym 15.9551 eV 77.71 nm f=0.0000 =0.000 + 1A -> 5A -0.70710 + 1B -> 5B -0.70710 + + Excited state symmetry could not be determined. + Excited State 14: 1.000-?Sym 15.9926 eV 77.53 nm f=0.0000 =0.000 + 1A -> 8A 0.44165 + 1A -> 9A 0.55228 + 1B -> 9B 0.70707 + + Excited state symmetry could not be determined. + Excited State 15: 1.000-?Sym 15.9926 eV 77.53 nm f=0.0000 =0.000 + 1A -> 8A 0.55228 + 1A -> 9A -0.44165 + 1B -> 8B 0.70707 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. + Leave Link 914 at Tue Jan 19 19:33:39 2021, MaxMem= 33554432 cpu: 4.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Scan completed. + + Summary of the potential surface scan: + N R SCF CIS + ---- --------- ----------- ----------- + 1 0.5000 -1.11010 -0.61885 + 2 0.5500 -1.14197 -0.67536 + 3 0.6000 -1.16201 -0.72019 + 4 0.6500 -1.17366 -0.75675 + 5 0.7000 -1.17927 -0.78735 + 6 0.7500 -1.18050 -0.81359 + 7 0.8000 -1.17856 -0.83656 + 8 0.8500 -1.17431 -0.85704 + 9 0.9000 -1.16840 -0.87553 + 10 0.9500 -1.16130 -0.89242 + 11 1.0000 -1.15339 -0.90796 + 12 1.0500 -1.14493 -0.92237 + 13 1.1000 -1.13614 -0.93583 + 14 1.1500 -1.12717 -0.94854 + 15 1.2000 -1.11815 -0.96066 + 16 1.2500 -1.10917 -0.97245 + 17 1.3000 -1.10029 -0.98420 + 18 1.3500 -1.09158 -0.99642 + 19 1.4000 -1.08307 -1.01002 + 20 1.4500 -1.07479 -1.02758 + 21 1.5000 -1.06677 -1.08533 + 22 1.5500 -1.05901 -1.10857 + 23 1.6000 -1.05153 -1.11611 + 24 1.6500 -1.04434 -1.11879 + 25 1.7000 -1.03742 -1.11882 + 26 1.7500 -1.03079 -1.11717 + 27 1.8000 -1.02444 -1.11436 + 28 1.8500 -1.01837 -1.11075 + 29 1.9000 -1.01257 -1.10655 + 30 1.9500 -1.00703 -1.10195 + 31 2.0000 -1.00174 -1.09705 + 32 2.0500 -0.99670 -1.09196 + 33 2.1000 -0.99191 -1.08675 + 34 2.1500 -0.98734 -1.08148 + 35 2.2000 -0.98300 -1.07618 + 36 2.2500 -0.97888 -1.07090 + 37 2.3000 -0.97495 -1.06566 + 38 2.3500 -0.97123 -1.06048 + 39 2.4000 -0.96770 -1.05539 + 40 2.4500 -0.96434 -1.05039 + 41 2.5000 -0.96116 -1.04550 + 42 2.5500 -0.95814 -1.04072 + 43 2.6000 -0.95528 -1.03606 + 44 2.6500 -0.95257 -1.03153 + 45 2.7000 -0.95000 -1.02712 + 46 2.7500 -0.94757 -1.02284 + 47 2.8000 -0.94527 -1.01869 + 48 2.8500 -0.94308 -1.01467 + 49 2.9000 -0.94102 -1.01077 + 50 2.9500 -0.93906 -1.00700 + 51 3.0000 -0.93721 -1.00336 + 52 3.0500 -0.93546 -0.99983 + 53 3.1000 -0.93380 -0.99642 + 54 3.1500 -0.93224 -0.99313 + 55 3.2000 -0.93075 -0.98995 + 56 3.2500 -0.92935 -0.98688 + 57 3.3000 -0.92802 -0.98392 + 58 3.3500 -0.92676 -0.98106 + 59 3.4000 -0.92557 -0.97830 + 60 3.4500 -0.92445 -0.97564 + 61 3.5000 -0.92338 -0.97307 + 62 3.5500 -0.92237 -0.97059 + 63 3.6000 -0.92142 -0.96820 + 64 3.6500 -0.92051 -0.96590 + 65 3.7000 -0.91966 -0.96367 + 66 3.7500 -0.91885 -0.96153 + 67 3.8000 -0.91808 -0.95946 + 68 3.8500 -0.91736 -0.95746 + 69 3.9000 -0.91667 -0.95553 + 70 3.9500 -0.91602 -0.95368 + 71 4.0000 -0.91540 -0.95188 + ---- --------- ----------- ----------- + + Leave Link 108 at Tue Jan 19 19:33:39 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-1-1\Scan\UB3LYP TD-FC\CC-pVQZ\H2\EMONINO\19-Jan-2021\ + 1\\#P B3LYP UHF/cc-pvqz TD=(NStates=15,Singlets) 6D 10F guess=mix pop= + full nosym scan\\h2 molecule\\0,1\H\H,1,R\\R=0.5,s,70,0.05\\Version=ES + 64L-G09RevD.01\HF=-1.110104,-1.1419657,-1.162009,-1.1736557,-1.1792657 + ,-1.1805026,-1.1785606,-1.174311,-1.1683982,-1.1613039,-1.1533909,-1.1 + 449337,-1.1361414,-1.1271729,-1.11815,-1.1091656,-1.1002905,-1.0915783 + ,-1.083069,-1.0747921,-1.0667686,-1.059013,-1.0515342,-1.0443374,-1.03 + 74244,-1.0307943,-1.0244443,-1.01837,-1.0125658,-1.0070251,-1.0017405, + -0.9967042,-0.9919081,-0.9873437,-0.9830025,-0.9788757,-0.9749548,-0.9 + 712314,-0.9676969,-0.9643429,-0.9611613,-0.9581441,-0.9552836,-0.95257 + 24,-0.9500034,-0.9475699,-0.9452653,-0.9430833,-0.9410177,-0.9390625,- + 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9,1.588e-09,1.444e-09,6.677e-09,7.608e-09,7.817e-09,4.874e-09,3.703e-0 + 9,4.456e-09,5.772e-09,5.187e-09,4.662e-09,4.555e-09,4.858e-09,4.704e-0 + 9,3.151e-09,4.174e-09,3.916e-09,4.017e-09,8.421e-09,4.946e-10,3.760e-0 + 9,4.778e-09,5.086e-09,1.265e-10,3.889e-09,3.408e-09,3.746e-09,2.754e-0 + 9,1.892e-09,2.173e-09,3.221e-09,1.697e-09,2.258e-09,6.706e-09,2.783e-0 + 9,4.377e-09,4.833e-09,7.561e-09,6.930e-09,1.076e-09,3.961e-09,7.782e-0 + 9,1.003e-09,6.998e-09,3.619e-09,3.387e-10,4.124e-09,5.324e-09,5.146e-0 + 9,4.581e-10,8.999e-09,1.173e-09,9.984e-10,8.206e-10,7.582e-09,2.897e-1 + 1,8.250e-09,5.544e-09,1.900e-09,9.980e-09,6.226e-09,5.023e-10,3.464e-0 + 9,5.322e-10,1.355e-09,7.802e-10,1.105e-09,4.247e-09\PG=D*H [C*(H1.H1)] + \\@ + + + WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM + THAT IS IN IT -- AND STOP THERE; + LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. + SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; + BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. + + -- MARK TWAIN + Job cpu time: 0 days 0 hours 12 minutes 49.0 seconds. + File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 09 at Tue Jan 19 19:33:39 2021. diff --git a/output/H2/TDDFT/tddft_b3lyp_13th_excitation b/output/H2/TDDFT/tddft_b3lyp_13th_excitation new file mode 100644 index 0000000..0edd969 --- /dev/null +++ b/output/H2/TDDFT/tddft_b3lyp_13th_excitation @@ -0,0 +1,71 @@ +28.6958 +28.1510 +27.5948 +27.0401 +26.4979 +25.9742 +25.4697 +24.9826 +24.5105 +24.0523 +23.6079 +23.1784 +22.7646 +22.3669 +21.9854 +21.6195 +21.2685 +20.9314 +20.6075 +20.2963 +19.9973 +19.7104 +19.4353 +19.1717 +18.9193 +18.6778 +18.4465 +18.2251 +18.0131 +17.8101 +17.6159 +17.4302 +17.2529 +17.0837 +16.9225 +16.7690 +16.6229 +16.4839 +16.3517 +16.2260 +16.1063 +15.9924 +15.8841 +15.8526 +15.8697 +15.8875 +15.9054 +15.9233 +15.9408 +15.9579 +15.9742 +15.9896 +16.0039 +16.0171 +16.0290 +16.0395 +16.0486 +16.0562 +16.0624 +16.0672 +16.0706 +16.0727 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a/output/H2/TDDFT/tddft_b3lyp_15th_excitation b/output/H2/TDDFT/tddft_b3lyp_15th_excitation new file mode 100644 index 0000000..946e2e2 --- /dev/null +++ b/output/H2/TDDFT/tddft_b3lyp_15th_excitation @@ -0,0 +1,71 @@ +29.1960 +28.6899 +28.1699 +27.6499 +27.1415 +26.6513 +26.1800 +25.7257 +25.2857 +24.8585 +24.4443 +24.0440 +23.6585 +23.2886 +22.9341 +22.5946 +22.2691 +21.9567 +21.6567 +21.3683 +21.0911 +20.8251 +20.5699 +20.3254 +20.0912 +19.8669 +19.6520 +19.4460 +19.2487 +19.0594 +18.8782 +18.7046 +18.5387 +18.3803 +18.2291 +18.0850 +17.9477 +17.8170 +17.6925 +17.5739 +17.4609 +17.3532 +17.2505 +17.1528 +17.0599 +16.9716 +16.8880 +16.8090 +16.7345 +16.6646 +16.5991 +16.5381 +16.4815 +16.4290 +16.3806 +16.3360 +16.2951 +16.2577 +16.2234 +16.1922 +16.1637 +16.1379 +16.0737 +16.0736 +16.0725 +16.0567 +16.0410 +16.0270 +16.0143 +16.0029 +15.9926 diff --git a/output/H2/TDDFT/tddft_b3lyp_eighth_excitation b/output/H2/TDDFT/tddft_b3lyp_eighth_excitation new file mode 100644 index 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