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 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00023 0.00087 19 8YZ 0.00000 0.00000 0.00000 0.00087 -0.00023 20 9XX 0.00208 0.10221 -0.14335 0.00000 0.00000 21 9YY 0.00208 0.10221 -0.14335 0.00000 0.00000 22 9ZZ -0.00650 0.02993 -0.25624 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 -0.00326 -0.01202 25 9YZ 0.00000 0.00000 0.00000 -0.01202 0.00326 26 10XXX 0.00000 0.00000 0.00000 -0.15344 -0.56622 27 10YYY 0.00000 0.00000 0.00000 -0.56622 0.15344 28 10ZZZ 0.00799 -0.02948 -0.09175 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 -0.06862 -0.25322 30 10XXY 0.00000 0.00000 0.00000 -0.25322 0.06862 31 10XXZ 0.00364 -0.00352 -0.02193 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 -0.06999 -0.25828 33 10YZZ 0.00000 0.00000 0.00000 -0.25828 0.06999 34 10YYZ 0.00364 -0.00352 -0.02193 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.09440 -0.02472 0.01648 0.00000 0.00000 37 2S 0.20713 0.19200 0.05930 0.00000 0.00000 38 3S 0.22838 3.06203 1.21004 0.00000 0.00000 39 4S 0.07434 -4.04288 -1.01323 0.00000 0.00000 40 5PX 0.00000 0.00000 0.00000 -0.10490 -0.38707 41 5PY 0.00000 0.00000 0.00000 -0.38707 0.10490 42 5PZ -0.01404 -0.04341 0.03192 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 0.37412 1.38055 44 6PY 0.00000 0.00000 0.00000 1.38055 -0.37412 45 6PZ 0.01645 -0.08478 -0.08206 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 -0.20103 -0.74182 47 7PY 0.00000 0.00000 0.00000 -0.74182 0.20103 48 7PZ -0.00592 -0.64206 0.13419 0.00000 0.00000 49 8XX 0.00074 -0.01475 -0.01670 0.00000 0.00000 50 8YY 0.00074 -0.01475 -0.01670 0.00000 0.00000 51 8ZZ 0.00372 0.00738 -0.04117 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 -0.00023 -0.00087 54 8YZ 0.00000 0.00000 0.00000 -0.00087 0.00023 55 9XX 0.00208 -0.10221 -0.14335 0.00000 0.00000 56 9YY 0.00208 -0.10221 -0.14335 0.00000 0.00000 57 9ZZ -0.00650 -0.02993 -0.25624 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00326 0.01202 60 9YZ 0.00000 0.00000 0.00000 0.01202 -0.00326 61 10XXX 0.00000 0.00000 0.00000 -0.15344 -0.56622 62 10YYY 0.00000 0.00000 0.00000 -0.56622 0.15344 63 10ZZZ -0.00799 -0.02948 0.09175 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 -0.06862 -0.25322 65 10XXY 0.00000 0.00000 0.00000 -0.25322 0.06862 66 10XXZ -0.00364 -0.00352 0.02193 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 -0.06999 -0.25828 68 10YZZ 0.00000 0.00000 0.00000 -0.25828 0.06999 69 10YYZ -0.00364 -0.00352 0.02193 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.42876 0.65271 0.66030 0.66030 0.84258 1 1 H 1S 0.00682 0.03038 0.00000 0.00000 -0.15588 2 2S 1.58163 -0.49609 0.00000 0.00000 -0.94646 3 3S 14.25138 -1.29789 0.00000 0.00000 2.99934 4 4S -4.88138 0.60349 0.00000 0.00000 -0.78166 5 5PX 0.00000 0.00000 0.29684 0.22025 0.00000 6 5PY 0.00000 0.00000 -0.22025 0.29684 0.00000 7 5PZ 0.06042 0.26586 0.00000 0.00000 -0.01793 8 6PX 0.00000 0.00000 -0.26876 -0.19941 0.00000 9 6PY 0.00000 0.00000 0.19941 -0.26876 0.00000 10 6PZ 0.75762 -0.72021 0.00000 0.00000 -0.10513 11 7PX 0.00000 0.00000 2.53764 1.88289 0.00000 12 7PY 0.00000 0.00000 -1.88289 2.53764 0.00000 13 7PZ 2.56833 2.36886 0.00000 0.00000 0.81731 14 8XX -0.05566 0.02175 0.00000 0.00000 -0.04756 15 8YY -0.05566 0.02175 0.00000 0.00000 -0.04756 16 8ZZ 0.03418 0.04951 0.00000 0.00000 -0.14992 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.05044 0.03743 0.00000 19 8YZ 0.00000 0.00000 -0.03743 0.05044 0.00000 20 9XX -0.34943 0.00281 0.00000 0.00000 -0.66809 21 9YY -0.34943 0.00281 0.00000 0.00000 -0.66809 22 9ZZ 0.00124 0.71261 0.00000 0.00000 -0.73511 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.54704 0.40590 0.00000 25 9YZ 0.00000 0.00000 -0.40590 0.54704 0.00000 26 10XXX 0.00000 0.00000 0.36277 0.26917 0.00000 27 10YYY 0.00000 0.00000 -0.26917 0.36277 0.00000 28 10ZZZ -0.00697 0.48350 0.00000 0.00000 -0.12083 29 10XYY 0.00000 0.00000 0.16223 0.12038 0.00000 30 10XXY 0.00000 0.00000 -0.12038 0.16223 0.00000 31 10XXZ -0.04129 0.16094 0.00000 0.00000 -0.00140 32 10XZZ 0.00000 0.00000 0.24522 0.18195 0.00000 33 10YZZ 0.00000 0.00000 -0.18195 0.24522 0.00000 34 10YYZ -0.04129 0.16094 0.00000 0.00000 -0.00140 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S -0.00682 0.03038 0.00000 0.00000 -0.15588 37 2S -1.58163 -0.49609 0.00000 0.00000 -0.94646 38 3S -14.25138 -1.29789 0.00000 0.00000 2.99934 39 4S 4.88138 0.60349 0.00000 0.00000 -0.78166 40 5PX 0.00000 0.00000 -0.29684 -0.22025 0.00000 41 5PY 0.00000 0.00000 0.22025 -0.29684 0.00000 42 5PZ 0.06042 -0.26586 0.00000 0.00000 0.01793 43 6PX 0.00000 0.00000 0.26876 0.19941 0.00000 44 6PY 0.00000 0.00000 -0.19941 0.26876 0.00000 45 6PZ 0.75762 0.72021 0.00000 0.00000 0.10513 46 7PX 0.00000 0.00000 -2.53764 -1.88289 0.00000 47 7PY 0.00000 0.00000 1.88289 -2.53764 0.00000 48 7PZ 2.56833 -2.36886 0.00000 0.00000 -0.81731 49 8XX 0.05566 0.02175 0.00000 0.00000 -0.04756 50 8YY 0.05566 0.02175 0.00000 0.00000 -0.04756 51 8ZZ -0.03418 0.04951 0.00000 0.00000 -0.14992 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.05044 0.03743 0.00000 54 8YZ 0.00000 0.00000 -0.03743 0.05044 0.00000 55 9XX 0.34943 0.00281 0.00000 0.00000 -0.66809 56 9YY 0.34943 0.00281 0.00000 0.00000 -0.66809 57 9ZZ -0.00124 0.71261 0.00000 0.00000 -0.73511 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.54704 0.40590 0.00000 60 9YZ 0.00000 0.00000 -0.40590 0.54704 0.00000 61 10XXX 0.00000 0.00000 -0.36277 -0.26917 0.00000 62 10YYY 0.00000 0.00000 0.26917 -0.36277 0.00000 63 10ZZZ -0.00697 -0.48350 0.00000 0.00000 0.12083 64 10XYY 0.00000 0.00000 -0.16223 -0.12038 0.00000 65 10XXY 0.00000 0.00000 0.12038 -0.16223 0.00000 66 10XXZ -0.04129 -0.16094 0.00000 0.00000 0.00140 67 10XZZ 0.00000 0.00000 -0.24522 -0.18195 0.00000 68 10YZZ 0.00000 0.00000 0.18195 -0.24522 0.00000 69 10YYZ -0.04129 -0.16094 0.00000 0.00000 0.00140 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.95623 1.33003 1.50235 1.50235 1.76795 1 1 H 1S -0.03104 0.14459 0.00000 0.00000 0.00000 2 2S 15.72336 8.22681 0.00000 0.00000 0.00000 3 3S 74.57127 18.72048 0.00000 0.00000 0.00000 4 4S -3.01726 2.40981 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 -0.09255 -1.22340 0.00000 6 5PY 0.00000 0.00000 -1.22340 0.09255 0.00000 7 5PZ 0.10623 -0.16612 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.35919 4.74817 0.00000 9 6PY 0.00000 0.00000 4.74817 -0.35919 0.00000 10 6PZ 5.54353 1.80245 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 -0.06812 -0.90050 0.00000 12 7PY 0.00000 0.00000 -0.90050 0.06812 0.00000 13 7PZ 20.60360 7.42411 0.00000 0.00000 0.00000 14 8XX -0.08982 0.09688 0.00000 0.00000 -0.07179 15 8YY -0.08982 0.09688 0.00000 0.00000 0.07179 16 8ZZ 0.15165 -0.01086 0.00000 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00045 0.00595 0.00000 19 8YZ 0.00000 0.00000 0.00595 -0.00045 0.00000 20 9XX 0.52690 1.57909 0.00000 0.00000 0.50255 21 9YY 0.52690 1.57909 0.00000 0.00000 -0.50255 22 9ZZ 2.99841 2.37177 0.00000 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 -0.00281 -0.03716 0.00000 25 9YZ 0.00000 0.00000 -0.03716 0.00281 0.00000 26 10XXX 0.00000 0.00000 -0.13996 -1.85011 0.00000 27 10YYY 0.00000 0.00000 -1.85011 0.13996 0.00000 28 10ZZZ 0.02833 0.03770 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 -0.06259 -0.82739 0.00000 30 10XXY 0.00000 0.00000 -0.82739 0.06259 0.00000 31 10XXZ -0.05895 0.08017 0.00000 0.00000 -0.01260 32 10XZZ 0.00000 0.00000 -0.06450 -0.85268 0.00000 33 10YZZ 0.00000 0.00000 -0.85268 0.06450 0.00000 34 10YYZ -0.05895 0.08017 0.00000 0.00000 0.01260 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.03104 -0.14459 0.00000 0.00000 0.00000 37 2S -15.72336 -8.22681 0.00000 0.00000 0.00000 38 3S -74.57127 -18.72048 0.00000 0.00000 0.00000 39 4S 3.01726 -2.40981 0.00000 0.00000 0.00000 40 5PX 0.00000 0.00000 -0.09255 -1.22340 0.00000 41 5PY 0.00000 0.00000 -1.22340 0.09255 0.00000 42 5PZ 0.10623 -0.16612 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 0.35919 4.74817 0.00000 44 6PY 0.00000 0.00000 4.74817 -0.35919 0.00000 45 6PZ 5.54353 1.80245 0.00000 0.00000 0.00000 46 7PX 0.00000 0.00000 -0.06812 -0.90050 0.00000 47 7PY 0.00000 0.00000 -0.90050 0.06812 0.00000 48 7PZ 20.60360 7.42411 0.00000 0.00000 0.00000 49 8XX 0.08982 -0.09688 0.00000 0.00000 -0.07179 50 8YY 0.08982 -0.09688 0.00000 0.00000 0.07179 51 8ZZ -0.15165 0.01086 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 -0.00045 -0.00595 0.00000 54 8YZ 0.00000 0.00000 -0.00595 0.00045 0.00000 55 9XX -0.52690 -1.57909 0.00000 0.00000 0.50255 56 9YY -0.52690 -1.57909 0.00000 0.00000 -0.50255 57 9ZZ -2.99841 -2.37177 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00281 0.03716 0.00000 60 9YZ 0.00000 0.00000 0.03716 -0.00281 0.00000 61 10XXX 0.00000 0.00000 -0.13996 -1.85011 0.00000 62 10YYY 0.00000 0.00000 -1.85011 0.13996 0.00000 63 10ZZZ 0.02833 0.03770 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 -0.06259 -0.82739 0.00000 65 10XXY 0.00000 0.00000 -0.82739 0.06259 0.00000 66 10XXZ -0.05895 0.08017 0.00000 0.00000 0.01260 67 10XZZ 0.00000 0.00000 -0.06450 -0.85268 0.00000 68 10YZZ 0.00000 0.00000 -0.85268 0.06450 0.00000 69 10YYZ -0.05895 0.08017 0.00000 0.00000 -0.01260 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.76795 1.95125 2.02186 2.02186 2.35188 1 1 H 1S 0.00000 0.00079 0.00000 0.00000 0.00000 2 2S 0.00000 -2.11786 0.00000 0.00000 0.00000 3 3S 0.00000 -1.80243 0.00000 0.00000 0.00000 4 4S 0.00000 0.47286 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.29840 0.22338 0.00000 6 5PY 0.00000 0.00000 -0.22338 0.29840 0.00000 7 5PZ 0.00000 0.22898 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 1.94941 1.45931 0.00000 9 6PY 0.00000 0.00000 -1.45931 1.94941 0.00000 10 6PZ 0.00000 -0.17021 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 2.67248 2.00060 0.00000 12 7PY 0.00000 0.00000 -2.00060 2.67248 0.00000 13 7PZ 0.00000 2.43191 0.00000 0.00000 0.00000 14 8XX 0.00000 0.08183 0.00000 0.00000 0.00000 15 8YY 0.00000 0.08183 0.00000 0.00000 0.00000 16 8ZZ 0.00000 0.20374 0.00000 0.00000 0.00000 17 8XY -0.08290 0.00000 0.00000 0.00000 0.02065 18 8XZ 0.00000 0.00000 0.20256 0.15164 0.00000 19 8YZ 0.00000 0.00000 -0.15164 0.20256 0.00000 20 9XX 0.00000 0.14345 0.00000 0.00000 0.00000 21 9YY 0.00000 0.14345 0.00000 0.00000 0.00000 22 9ZZ 0.00000 2.80023 0.00000 0.00000 0.00000 23 9XY 0.58029 0.00000 0.00000 0.00000 1.79462 24 9XZ 0.00000 0.00000 2.16434 1.62020 0.00000 25 9YZ 0.00000 0.00000 -1.62020 2.16434 0.00000 26 10XXX 0.00000 0.00000 0.23805 0.17820 0.00000 27 10YYY 0.00000 0.00000 -0.17820 0.23805 0.00000 28 10ZZZ 0.00000 0.76330 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.10646 0.07969 0.00000 30 10XXY 0.00000 0.00000 -0.07969 0.10646 0.00000 31 10XXZ 0.00000 0.15133 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.40377 0.30226 0.00000 33 10YZZ 0.00000 0.00000 -0.30226 0.40377 0.00000 34 10YYZ 0.00000 0.15133 0.00000 0.00000 0.00000 35 10XYZ -0.01455 0.00000 0.00000 0.00000 0.30312 36 2 H 1S 0.00000 0.00079 0.00000 0.00000 0.00000 37 2S 0.00000 -2.11786 0.00000 0.00000 0.00000 38 3S 0.00000 -1.80243 0.00000 0.00000 0.00000 39 4S 0.00000 0.47286 0.00000 0.00000 0.00000 40 5PX 0.00000 0.00000 -0.29840 -0.22338 0.00000 41 5PY 0.00000 0.00000 0.22338 -0.29840 0.00000 42 5PZ 0.00000 -0.22898 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 -1.94941 -1.45931 0.00000 44 6PY 0.00000 0.00000 1.45931 -1.94941 0.00000 45 6PZ 0.00000 0.17021 0.00000 0.00000 0.00000 46 7PX 0.00000 0.00000 -2.67248 -2.00060 0.00000 47 7PY 0.00000 0.00000 2.00060 -2.67248 0.00000 48 7PZ 0.00000 -2.43191 0.00000 0.00000 0.00000 49 8XX 0.00000 0.08183 0.00000 0.00000 0.00000 50 8YY 0.00000 0.08183 0.00000 0.00000 0.00000 51 8ZZ 0.00000 0.20374 0.00000 0.00000 0.00000 52 8XY -0.08290 0.00000 0.00000 0.00000 -0.02065 53 8XZ 0.00000 0.00000 0.20256 0.15164 0.00000 54 8YZ 0.00000 0.00000 -0.15164 0.20256 0.00000 55 9XX 0.00000 0.14345 0.00000 0.00000 0.00000 56 9YY 0.00000 0.14345 0.00000 0.00000 0.00000 57 9ZZ 0.00000 2.80023 0.00000 0.00000 0.00000 58 9XY 0.58029 0.00000 0.00000 0.00000 -1.79462 59 9XZ 0.00000 0.00000 2.16434 1.62020 0.00000 60 9YZ 0.00000 0.00000 -1.62020 2.16434 0.00000 61 10XXX 0.00000 0.00000 -0.23805 -0.17820 0.00000 62 10YYY 0.00000 0.00000 0.17820 -0.23805 0.00000 63 10ZZZ 0.00000 -0.76330 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 -0.10646 -0.07969 0.00000 65 10XXY 0.00000 0.00000 0.07969 -0.10646 0.00000 66 10XXZ 0.00000 -0.15133 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 -0.40377 -0.30226 0.00000 68 10YZZ 0.00000 0.00000 0.30226 -0.40377 0.00000 69 10YYZ 0.00000 -0.15133 0.00000 0.00000 0.00000 70 10XYZ 0.01455 0.00000 0.00000 0.00000 0.30312 21 22 23 24 25 V V V V V Eigenvalues -- 2.35188 2.40467 2.40467 2.58566 2.59257 1 1 H 1S 0.00000 0.00000 0.00000 -0.09125 -0.05493 2 2S 0.00000 0.00000 0.00000 -0.37314 41.06353 3 3S 0.00000 0.00000 0.00000 3.04808 61.62408 4 4S 0.00000 0.00000 0.00000 -0.47601 -1.48994 5 5PX 0.00000 -0.08659 -0.06860 0.00000 0.00000 6 5PY 0.00000 0.06860 -0.08659 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 -0.14806 0.13569 8 6PX 0.00000 -0.34806 -0.27573 0.00000 0.00000 9 6PY 0.00000 0.27573 -0.34806 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.52643 16.92444 11 7PX 0.00000 0.13748 0.10891 0.00000 0.00000 12 7PY 0.00000 -0.10891 0.13748 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 1.02922 18.24244 14 8XX 0.01788 0.00000 0.00000 -0.09814 -0.33553 15 8YY -0.01788 0.00000 0.00000 -0.09814 -0.33553 16 8ZZ 0.00000 0.00000 0.00000 -0.28192 0.50049 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 -0.07659 -0.06068 0.00000 0.00000 19 8YZ 0.00000 0.06068 -0.07659 0.00000 0.00000 20 9XX 1.55418 0.00000 0.00000 -1.42876 -0.21278 21 9YY -1.55418 0.00000 0.00000 -1.42876 -0.21278 22 9ZZ 0.00000 0.00000 0.00000 -0.55755 7.02731 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 1.02533 0.81226 0.00000 0.00000 25 9YZ 0.00000 -0.81226 1.02533 0.00000 0.00000 26 10XXX 0.00000 -0.14702 -0.11647 0.00000 0.00000 27 10YYY 0.00000 0.11647 -0.14702 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00000 -0.36706 -0.39251 29 10XYY 0.00000 -0.06575 -0.05209 0.00000 0.00000 30 10XXY 0.00000 0.05209 -0.06575 0.00000 0.00000 31 10XXZ 0.26251 0.00000 0.00000 -0.08950 -0.42201 32 10XZZ 0.00000 0.16342 0.12946 0.00000 0.00000 33 10YZZ 0.00000 -0.12946 0.16342 0.00000 0.00000 34 10YYZ -0.26251 0.00000 0.00000 -0.08950 -0.42201 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.00000 0.00000 -0.09125 0.05493 37 2S 0.00000 0.00000 0.00000 -0.37312 -41.06353 38 3S 0.00000 0.00000 0.00000 3.04810 -61.62408 39 4S 0.00000 0.00000 0.00000 -0.47601 1.48994 40 5PX 0.00000 -0.08659 -0.06860 0.00000 0.00000 41 5PY 0.00000 0.06860 -0.08659 0.00000 0.00000 42 5PZ 0.00000 0.00000 0.00000 0.14806 0.13569 43 6PX 0.00000 -0.34806 -0.27573 0.00000 0.00000 44 6PY 0.00000 0.27573 -0.34806 0.00000 0.00000 45 6PZ 0.00000 0.00000 0.00000 -0.52643 16.92444 46 7PX 0.00000 0.13748 0.10891 0.00000 0.00000 47 7PY 0.00000 -0.10891 0.13748 0.00000 0.00000 48 7PZ 0.00000 0.00000 0.00000 -1.02923 18.24244 49 8XX -0.01788 0.00000 0.00000 -0.09814 0.33553 50 8YY 0.01788 0.00000 0.00000 -0.09814 0.33553 51 8ZZ 0.00000 0.00000 0.00000 -0.28192 -0.50049 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.07659 0.06068 0.00000 0.00000 54 8YZ 0.00000 -0.06068 0.07659 0.00000 0.00000 55 9XX -1.55418 0.00000 0.00000 -1.42876 0.21278 56 9YY 1.55418 0.00000 0.00000 -1.42876 0.21278 57 9ZZ 0.00000 0.00000 0.00000 -0.55755 -7.02731 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 -1.02533 -0.81226 0.00000 0.00000 60 9YZ 0.00000 0.81226 -1.02533 0.00000 0.00000 61 10XXX 0.00000 -0.14702 -0.11647 0.00000 0.00000 62 10YYY 0.00000 0.11647 -0.14702 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00000 0.36706 -0.39251 64 10XYY 0.00000 -0.06575 -0.05209 0.00000 0.00000 65 10XXY 0.00000 0.05209 -0.06575 0.00000 0.00000 66 10XXZ 0.26251 0.00000 0.00000 0.08950 -0.42201 67 10XZZ 0.00000 0.16342 0.12946 0.00000 0.00000 68 10YZZ 0.00000 -0.12946 0.16342 0.00000 0.00000 69 10YYZ -0.26251 0.00000 0.00000 0.08950 -0.42201 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 3.03251 3.54735 3.62441 3.62441 3.90547 1 1 H 1S 0.01728 0.04677 0.00000 0.00000 0.00000 2 2S 8.71583 -8.42000 0.00000 0.00000 0.00000 3 3S 8.22606 -0.67090 0.00000 0.00000 0.00000 4 4S 1.91279 0.16729 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 -0.95192 -3.23566 -2.21148 6 5PY 0.00000 0.00000 -3.23566 0.95192 0.98318 7 5PZ -0.13568 -3.94488 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 6.75819 22.97153 6.83281 9 6PY 0.00000 0.00000 22.97153 -6.75819 -3.03772 10 6PZ 2.38404 18.03228 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.61603 2.09391 -0.66340 12 7PY 0.00000 0.00000 2.09391 -0.61603 0.29493 13 7PZ 4.58964 1.97854 0.00000 0.00000 0.00000 14 8XX 0.20999 0.18148 0.00000 0.00000 0.00000 15 8YY 0.20999 0.18148 0.00000 0.00000 0.00000 16 8ZZ -0.01869 0.57168 0.00000 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.22782 0.77438 -0.01423 19 8YZ 0.00000 0.00000 0.77438 -0.22782 0.00633 20 9XX 2.32306 -0.40526 0.00000 0.00000 0.00000 21 9YY 2.32306 -0.40526 0.00000 0.00000 0.00000 22 9ZZ 3.52124 7.35406 0.00000 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 1.76011 5.98272 0.06858 25 9YZ 0.00000 0.00000 5.98272 -1.76011 -0.03049 26 10XXX 0.00000 0.00000 -1.54130 -5.23897 -3.31512 27 10YYY 0.00000 0.00000 -5.23897 1.54130 1.47383 28 10ZZZ 0.27496 -4.45997 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 -0.68929 -2.34294 -1.48257 30 10XXY 0.00000 0.00000 -2.34294 0.68929 0.65912 31 10XXZ 0.27679 -2.45478 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 -0.43149 -1.46668 -1.47115 33 10YZZ 0.00000 0.00000 -1.46668 0.43149 0.65404 34 10YYZ 0.27679 -2.45478 0.00000 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S -0.01728 0.04677 0.00000 0.00000 0.00000 37 2S -8.71583 -8.42000 0.00000 0.00000 0.00000 38 3S -8.22606 -0.67090 0.00000 0.00000 0.00000 39 4S -1.91279 0.16729 0.00000 0.00000 0.00000 40 5PX 0.00000 0.00000 0.95192 3.23566 -2.21148 41 5PY 0.00000 0.00000 3.23566 -0.95192 0.98318 42 5PZ -0.13568 3.94488 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 -6.75819 -22.97153 6.83281 44 6PY 0.00000 0.00000 -22.97153 6.75819 -3.03772 45 6PZ 2.38404 -18.03228 0.00000 0.00000 0.00000 46 7PX 0.00000 0.00000 -0.61603 -2.09391 -0.66340 47 7PY 0.00000 0.00000 -2.09391 0.61603 0.29493 48 7PZ 4.58964 -1.97854 0.00000 0.00000 0.00000 49 8XX -0.20999 0.18148 0.00000 0.00000 0.00000 50 8YY -0.20999 0.18148 0.00000 0.00000 0.00000 51 8ZZ 0.01869 0.57168 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.22782 0.77438 0.01423 54 8YZ 0.00000 0.00000 0.77438 -0.22782 -0.00633 55 9XX -2.32306 -0.40526 0.00000 0.00000 0.00000 56 9YY -2.32306 -0.40526 0.00000 0.00000 0.00000 57 9ZZ -3.52124 7.35406 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 1.76011 5.98272 -0.06858 60 9YZ 0.00000 0.00000 5.98272 -1.76011 0.03049 61 10XXX 0.00000 0.00000 1.54130 5.23897 -3.31512 62 10YYY 0.00000 0.00000 5.23897 -1.54130 1.47383 63 10ZZZ 0.27496 4.45997 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.68929 2.34294 -1.48257 65 10XXY 0.00000 0.00000 2.34294 -0.68929 0.65912 66 10XXZ 0.27679 2.45478 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.43149 1.46668 -1.47115 68 10YZZ 0.00000 0.00000 1.46668 -0.43149 0.65404 69 10YYZ 0.27679 2.45478 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 3.90547 4.83578 5.36110 5.45302 5.45302 1 1 H 1S 0.00000 -0.13464 0.00706 0.00000 0.00000 2 2S 0.00000 -3.56706 75.12716 0.00000 0.00000 3 3S 0.00000 1.48444 43.20068 0.00000 0.00000 4 4S 0.00000 -0.27344 -0.18846 0.00000 0.00000 5 5PX -0.98318 0.00000 0.00000 0.00000 0.00000 6 5PY -2.21148 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 -5.33942 0.10516 0.00000 0.00000 8 6PX 3.03772 0.00000 0.00000 -0.00001 0.00000 9 6PY 6.83281 0.00000 0.00000 0.00000 -0.00001 10 6PZ 0.00000 19.32959 34.47389 0.00000 0.00000 11 7PX -0.29493 0.00000 0.00000 0.00000 0.00000 12 7PY -0.66340 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 -0.49587 14.09409 0.00000 0.00000 14 8XX 0.00000 -0.02021 -0.50923 0.00000 0.00000 15 8YY 0.00000 -0.02021 -0.50923 0.00000 0.00000 16 8ZZ 0.00000 0.02043 0.97612 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ -0.00633 0.00000 0.00000 0.00000 0.00000 19 8YZ -0.01423 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00000 -0.88283 0.83900 0.00000 0.00000 21 9YY 0.00000 -0.88283 0.83900 0.00000 0.00000 22 9ZZ 0.00000 2.76275 10.43731 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.03049 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.06858 0.00000 0.00000 0.00000 0.00000 26 10XXX -1.47383 0.00000 0.00000 -0.45082 -0.01431 27 10YYY -3.31512 0.00000 0.00000 0.01431 -0.45082 28 10ZZZ 0.00000 -7.39833 -0.87228 0.00000 0.00000 29 10XYY -0.65912 0.00000 0.00000 0.60485 0.01920 30 10XXY -1.48257 0.00000 0.00000 -0.01920 0.60485 31 10XXZ 0.00000 -3.29259 -0.67017 0.00000 0.00000 32 10XZZ -0.65404 0.00000 0.00000 0.00000 0.00000 33 10YZZ -1.47115 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 -3.29259 -0.67017 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 -0.13464 -0.00706 0.00000 0.00000 37 2S 0.00000 -3.56706 -75.12716 0.00000 0.00000 38 3S 0.00000 1.48444 -43.20068 0.00000 0.00000 39 4S 0.00000 -0.27344 0.18846 0.00000 0.00000 40 5PX -0.98318 0.00000 0.00000 0.00000 0.00000 41 5PY -2.21148 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 5.33942 0.10516 0.00000 0.00000 43 6PX 3.03772 0.00000 0.00000 -0.00001 0.00000 44 6PY 6.83281 0.00000 0.00000 0.00000 -0.00001 45 6PZ 0.00000 -19.32959 34.47389 0.00000 0.00000 46 7PX -0.29493 0.00000 0.00000 0.00000 0.00000 47 7PY -0.66340 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00000 0.49587 14.09409 0.00000 0.00000 49 8XX 0.00000 -0.02021 0.50923 0.00000 0.00000 50 8YY 0.00000 -0.02021 0.50923 0.00000 0.00000 51 8ZZ 0.00000 0.02043 -0.97612 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00633 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.01423 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 -0.88283 -0.83900 0.00000 0.00000 56 9YY 0.00000 -0.88283 -0.83900 0.00000 0.00000 57 9ZZ 0.00000 2.76275 -10.43731 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ -0.03049 0.00000 0.00000 0.00000 0.00000 60 9YZ -0.06858 0.00000 0.00000 0.00000 0.00000 61 10XXX -1.47383 0.00000 0.00000 -0.45082 -0.01431 62 10YYY -3.31512 0.00000 0.00000 0.01431 -0.45082 63 10ZZZ 0.00000 7.39833 -0.87228 0.00000 0.00000 64 10XYY -0.65912 0.00000 0.00000 0.60485 0.01920 65 10XXY -1.48257 0.00000 0.00000 -0.01920 0.60485 66 10XXZ 0.00000 3.29259 -0.67017 0.00000 0.00000 67 10XZZ -0.65404 0.00000 0.00000 0.00000 0.00000 68 10YZZ -1.47115 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 3.29259 -0.67017 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 5.50710 5.50710 6.55493 6.55493 6.57801 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5PX -3.87037 -5.72366 0.00000 0.00000 0.00000 6 5PY -5.72366 3.87037 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 16.06616 23.75930 0.00000 0.00000 0.00000 9 6PY 23.75930 -16.06616 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX -0.55460 -0.82016 0.00000 0.00000 0.00000 12 7PY -0.82016 0.55460 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8XX 0.00000 0.00000 0.00000 0.10476 0.18295 15 8YY 0.00000 0.00000 0.00000 -0.10476 -0.18295 16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8XY 0.00000 0.00000 0.12096 0.00000 0.00000 18 8XZ 0.26917 0.39806 0.00000 0.00000 0.00000 19 8YZ 0.39806 -0.26917 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00000 0.00000 -0.14040 1.41174 21 9YY 0.00000 0.00000 0.00000 0.14040 -1.41174 22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 9XY 0.00000 0.00000 -0.16212 0.00000 0.00000 24 9XZ 1.89513 2.80260 0.00000 0.00000 0.00000 25 9YZ 2.80260 -1.89513 0.00000 0.00000 0.00000 26 10XXX -5.63207 -8.32894 0.00000 0.00000 0.00000 27 10YYY -8.32894 5.63207 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 10XYY -2.51874 -3.72481 0.00000 0.00000 0.00000 30 10XXY -3.72481 2.51874 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00000 0.55087 1.23701 32 10XZZ -2.38661 -3.52941 0.00000 0.00000 0.00000 33 10YZZ -3.52941 2.38661 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00000 0.00000 -0.55087 -1.23701 35 10XYZ 0.00000 0.00000 0.63609 0.00000 0.00000 36 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00000 0.00000 0.00000 0.00000 0.00000 39 4S 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PX 3.87037 5.72366 0.00000 0.00000 0.00000 41 5PY 5.72366 -3.87037 0.00000 0.00000 0.00000 42 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 6PX -16.06616 -23.75930 0.00000 0.00000 0.00000 44 6PY -23.75930 16.06616 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 7PX 0.55460 0.82016 0.00000 0.00000 0.00000 47 7PY 0.82016 -0.55460 0.00000 0.00000 0.00000 48 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 8XX 0.00000 0.00000 0.00000 0.10476 -0.18295 50 8YY 0.00000 0.00000 0.00000 -0.10476 0.18295 51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.12096 0.00000 0.00000 53 8XZ 0.26917 0.39806 0.00000 0.00000 0.00000 54 8YZ 0.39806 -0.26917 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00000 -0.14040 -1.41174 56 9YY 0.00000 0.00000 0.00000 0.14040 1.41174 57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 -0.16212 0.00000 0.00000 59 9XZ 1.89513 2.80260 0.00000 0.00000 0.00000 60 9YZ 2.80260 -1.89513 0.00000 0.00000 0.00000 61 10XXX 5.63207 8.32894 0.00000 0.00000 0.00000 62 10YYY 8.32894 -5.63207 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 10XYY 2.51874 3.72481 0.00000 0.00000 0.00000 65 10XXY 3.72481 -2.51874 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00000 -0.55087 1.23701 67 10XZZ 2.38661 3.52941 0.00000 0.00000 0.00000 68 10YZZ 3.52941 -2.38661 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00000 0.55087 -1.23701 70 10XYZ 0.00000 0.00000 -0.63609 0.00000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 6.57801 6.65101 6.81350 6.81350 6.87689 1 1 H 1S 0.00000 -0.51073 0.00000 0.00000 0.00000 2 2S 0.00000 25.12414 0.00000 0.00000 0.00000 3 3S 0.00000 15.46967 0.00000 0.00000 0.00000 4 4S 0.00000 -1.41370 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00001 -0.00001 -0.57888 6 5PY 0.00000 0.00000 0.00001 0.00001 -0.32799 7 5PZ 0.00000 0.23488 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 -0.00005 0.00004 0.09033 9 6PY 0.00000 0.00000 -0.00004 -0.00005 0.05118 10 6PZ 0.00000 14.24323 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.08225 12 7PY 0.00000 0.00000 0.00000 0.00000 0.04660 13 7PZ 0.00000 3.50837 0.00000 0.00000 0.00000 14 8XX 0.00000 -0.86001 0.00000 0.00000 0.00000 15 8YY 0.00000 -0.86001 0.00000 0.00000 0.00000 16 8ZZ 0.00000 0.82018 0.00000 0.00000 0.00000 17 8XY 0.21125 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 -0.35821 19 8YZ 0.00000 0.00000 0.00000 0.00000 -0.20296 20 9XX 0.00000 -1.73367 0.00000 0.00000 0.00000 21 9YY 0.00000 -1.73367 0.00000 0.00000 0.00000 22 9ZZ 0.00000 1.71420 0.00000 0.00000 0.00000 23 9XY 1.63013 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 -0.00001 0.00000 1.10017 25 9YZ 0.00000 0.00000 0.00000 -0.00001 0.62336 26 10XXX 0.00000 0.00000 -0.64013 0.51352 -0.81255 27 10YYY 0.00000 0.00000 -0.51352 -0.64013 -0.46039 28 10ZZZ 0.00000 -1.52300 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.85886 -0.68899 -0.36338 30 10XXY 0.00000 0.00000 0.68899 0.85886 -0.20589 31 10XXZ 0.00000 -1.74411 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00001 -0.00001 1.10666 33 10YZZ 0.00000 0.00000 0.00001 0.00001 0.62703 34 10YYZ 0.00000 -1.74411 0.00000 0.00000 0.00000 35 10XYZ 1.42838 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.51073 0.00000 0.00000 0.00000 37 2S 0.00000 -25.12414 0.00000 0.00000 0.00000 38 3S 0.00000 -15.46967 0.00000 0.00000 0.00000 39 4S 0.00000 1.41370 0.00000 0.00000 0.00000 40 5PX 0.00000 0.00000 -0.00001 0.00001 -0.57888 41 5PY 0.00000 0.00000 -0.00001 -0.00001 -0.32799 42 5PZ 0.00000 0.23488 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00005 -0.00004 0.09033 44 6PY 0.00000 0.00000 0.00004 0.00005 0.05118 45 6PZ 0.00000 14.24323 0.00000 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.08225 47 7PY 0.00000 0.00000 0.00000 0.00000 0.04660 48 7PZ 0.00000 3.50837 0.00000 0.00000 0.00000 49 8XX 0.00000 0.86001 0.00000 0.00000 0.00000 50 8YY 0.00000 0.86001 0.00000 0.00000 0.00000 51 8ZZ 0.00000 -0.82018 0.00000 0.00000 0.00000 52 8XY -0.21125 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.35821 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.20296 55 9XX 0.00000 1.73367 0.00000 0.00000 0.00000 56 9YY 0.00000 1.73367 0.00000 0.00000 0.00000 57 9ZZ 0.00000 -1.71420 0.00000 0.00000 0.00000 58 9XY -1.63013 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 -0.00001 0.00000 -1.10017 60 9YZ 0.00000 0.00000 0.00000 -0.00001 -0.62336 61 10XXX 0.00000 0.00000 0.64013 -0.51352 -0.81255 62 10YYY 0.00000 0.00000 0.51352 0.64013 -0.46039 63 10ZZZ 0.00000 -1.52300 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 -0.85886 0.68899 -0.36338 65 10XXY 0.00000 0.00000 -0.68899 -0.85886 -0.20589 66 10XXZ 0.00000 -1.74411 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 -0.00001 0.00001 1.10666 68 10YZZ 0.00000 0.00000 -0.00001 -0.00001 0.62703 69 10YYZ 0.00000 -1.74411 0.00000 0.00000 0.00000 70 10XYZ 1.42838 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 6.87689 6.94048 7.16572 7.16572 7.52267 1 1 H 1S 0.00000 0.54024 0.00000 0.00000 0.00000 2 2S 0.00000 -7.69842 0.00000 0.00000 0.00000 3 3S 0.00000 -1.83874 0.00000 0.00000 0.00000 4 4S 0.00000 0.29802 0.00000 0.00000 0.00000 5 5PX 0.32799 0.00000 -1.53093 -2.02911 0.00000 6 5PY -0.57888 0.00000 -2.02911 1.53093 0.00000 7 5PZ 0.00000 -3.20719 0.00000 0.00000 0.00000 8 6PX -0.05118 0.00000 13.28423 17.60710 0.00000 9 6PY 0.09033 0.00000 17.60710 -13.28423 0.00000 10 6PZ 0.00000 13.57532 0.00000 0.00000 0.00000 11 7PX -0.04660 0.00000 1.03179 1.36755 0.00000 12 7PY 0.08225 0.00000 1.36755 -1.03179 0.00000 13 7PZ 0.00000 0.85270 0.00000 0.00000 0.00000 14 8XX 0.00000 0.35082 0.00000 0.00000 0.70492 15 8YY 0.00000 0.35082 0.00000 0.00000 -0.70492 16 8ZZ 0.00000 1.38009 0.00000 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.20296 0.00000 0.81151 1.07559 0.00000 19 8YZ -0.35821 0.00000 1.07559 -0.81151 0.00000 20 9XX 0.00000 0.62546 0.00000 0.00000 -0.26999 21 9YY 0.00000 0.62546 0.00000 0.00000 0.26999 22 9ZZ 0.00000 5.78930 0.00000 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ -0.62336 0.00000 3.25984 4.32063 0.00000 25 9YZ 1.10017 0.00000 4.32063 -3.25984 0.00000 26 10XXX 0.46039 0.00000 -3.45562 -4.58012 0.00000 27 10YYY -0.81255 0.00000 -4.58012 3.45562 0.00000 28 10ZZZ 0.00000 -2.40486 0.00000 0.00000 0.00000 29 10XYY 0.20589 0.00000 -1.54540 -2.04829 0.00000 30 10XXY -0.36338 0.00000 -2.04829 1.54540 0.00000 31 10XXZ 0.00000 -2.25993 0.00000 0.00000 -0.34962 32 10XZZ -0.62703 0.00000 -0.16317 -0.21626 0.00000 33 10YZZ 1.10666 0.00000 -0.21626 0.16317 0.00000 34 10YYZ 0.00000 -2.25993 0.00000 0.00000 0.34962 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.54024 0.00000 0.00000 0.00000 37 2S 0.00000 -7.69842 0.00000 0.00000 0.00000 38 3S 0.00000 -1.83874 0.00000 0.00000 0.00000 39 4S 0.00000 0.29802 0.00000 0.00000 0.00000 40 5PX 0.32799 0.00000 1.53093 2.02911 0.00000 41 5PY -0.57888 0.00000 2.02911 -1.53093 0.00000 42 5PZ 0.00000 3.20719 0.00000 0.00000 0.00000 43 6PX -0.05118 0.00000 -13.28423 -17.60710 0.00000 44 6PY 0.09033 0.00000 -17.60710 13.28423 0.00000 45 6PZ 0.00000 -13.57532 0.00000 0.00000 0.00000 46 7PX -0.04660 0.00000 -1.03179 -1.36755 0.00000 47 7PY 0.08225 0.00000 -1.36755 1.03179 0.00000 48 7PZ 0.00000 -0.85270 0.00000 0.00000 0.00000 49 8XX 0.00000 0.35082 0.00000 0.00000 0.70492 50 8YY 0.00000 0.35082 0.00000 0.00000 -0.70492 51 8ZZ 0.00000 1.38009 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ -0.20296 0.00000 0.81151 1.07559 0.00000 54 8YZ 0.35821 0.00000 1.07559 -0.81151 0.00000 55 9XX 0.00000 0.62546 0.00000 0.00000 -0.26999 56 9YY 0.00000 0.62546 0.00000 0.00000 0.26999 57 9ZZ 0.00000 5.78930 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.62336 0.00000 3.25984 4.32063 0.00000 60 9YZ -1.10017 0.00000 4.32063 -3.25984 0.00000 61 10XXX 0.46039 0.00000 3.45562 4.58012 0.00000 62 10YYY -0.81255 0.00000 4.58012 -3.45562 0.00000 63 10ZZZ 0.00000 2.40486 0.00000 0.00000 0.00000 64 10XYY 0.20589 0.00000 1.54540 2.04829 0.00000 65 10XXY -0.36338 0.00000 2.04829 -1.54540 0.00000 66 10XXZ 0.00000 2.25993 0.00000 0.00000 0.34962 67 10XZZ -0.62703 0.00000 0.16317 0.21626 0.00000 68 10YZZ 1.10666 0.00000 0.21626 -0.16317 0.00000 69 10YYZ 0.00000 2.25993 0.00000 0.00000 -0.34962 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 7.52268 8.47894 8.61554 8.76761 8.76761 1 1 H 1S 0.00000 -0.51087 -0.18616 0.00000 0.00000 2 2S 0.00000 -2.62652 77.89165 0.00000 0.00000 3 3S 0.00000 0.83894 10.73389 0.00000 0.00000 4 4S 0.00000 -0.08278 0.28757 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 -1.25227 -0.02934 6 5PY 0.00000 0.00000 0.00000 0.02934 -1.25227 7 5PZ 0.00000 -0.99213 -2.85058 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 5.79756 0.13586 9 6PY 0.00000 0.00000 0.00000 -0.13586 5.79756 10 6PZ 0.00000 4.10618 50.80186 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 -0.40379 -0.00946 12 7PY 0.00000 0.00000 0.00000 0.00946 -0.40379 13 7PZ 0.00000 1.22604 4.37297 0.00000 0.00000 14 8XX 0.00000 0.47666 -0.66769 0.00000 0.00000 15 8YY 0.00000 0.47666 -0.66769 0.00000 0.00000 16 8ZZ 0.00000 -0.29339 2.56890 0.00000 0.00000 17 8XY 0.81397 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.27571 0.00646 19 8YZ 0.00000 0.00000 0.00000 -0.00646 0.27571 20 9XX 0.00000 -0.76596 2.41395 0.00000 0.00000 21 9YY 0.00000 -0.76596 2.41395 0.00000 0.00000 22 9ZZ 0.00000 2.12736 9.51018 0.00000 0.00000 23 9XY -0.31176 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.16584 0.00389 25 9YZ 0.00000 0.00000 0.00000 -0.00389 0.16584 26 10XXX 0.00000 0.00000 0.00000 -3.46328 -0.08116 27 10YYY 0.00000 0.00000 0.00000 0.08116 -3.46328 28 10ZZZ 0.00000 -0.25739 -9.03244 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 -1.54883 -0.03629 30 10XXY 0.00000 0.00000 0.00000 0.03629 -1.54883 31 10XXZ 0.00000 -0.64638 -2.88090 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 -0.98788 -0.02315 33 10YZZ 0.00000 0.00000 0.00000 0.02315 -0.98788 34 10YYZ 0.00000 -0.64638 -2.88090 0.00000 0.00000 35 10XYZ -0.40370 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 -0.51087 0.18616 0.00000 0.00000 37 2S 0.00000 -2.62653 -77.89165 0.00000 0.00000 38 3S 0.00000 0.83894 -10.73389 0.00000 0.00000 39 4S 0.00000 -0.08278 -0.28757 0.00000 0.00000 40 5PX 0.00000 0.00000 0.00000 -1.25227 -0.02934 41 5PY 0.00000 0.00000 0.00000 0.02934 -1.25227 42 5PZ 0.00000 0.99213 -2.85058 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 5.79756 0.13586 44 6PY 0.00000 0.00000 0.00000 -0.13586 5.79756 45 6PZ 0.00000 -4.10617 50.80186 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 -0.40379 -0.00946 47 7PY 0.00000 0.00000 0.00000 0.00946 -0.40379 48 7PZ 0.00000 -1.22604 4.37297 0.00000 0.00000 49 8XX 0.00000 0.47666 0.66769 0.00000 0.00000 50 8YY 0.00000 0.47666 0.66769 0.00000 0.00000 51 8ZZ 0.00000 -0.29339 -2.56890 0.00000 0.00000 52 8XY 0.81397 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 -0.27571 -0.00646 54 8YZ 0.00000 0.00000 0.00000 0.00646 -0.27571 55 9XX 0.00000 -0.76596 -2.41395 0.00000 0.00000 56 9YY 0.00000 -0.76596 -2.41395 0.00000 0.00000 57 9ZZ 0.00000 2.12736 -9.51018 0.00000 0.00000 58 9XY -0.31176 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 -0.16584 -0.00389 60 9YZ 0.00000 0.00000 0.00000 0.00389 -0.16584 61 10XXX 0.00000 0.00000 0.00000 -3.46328 -0.08116 62 10YYY 0.00000 0.00000 0.00000 0.08116 -3.46328 63 10ZZZ 0.00000 0.25739 -9.03244 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 -1.54883 -0.03629 65 10XXY 0.00000 0.00000 0.00000 0.03629 -1.54883 66 10XXZ 0.00000 0.64638 -2.88090 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 -0.98788 -0.02315 68 10YZZ 0.00000 0.00000 0.00000 0.02315 -0.98788 69 10YYZ 0.00000 0.64638 -2.88090 0.00000 0.00000 70 10XYZ 0.40370 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 9.29661 9.78235 9.78235 10.37279 10.37279 1 1 H 1S -0.20357 0.00000 0.00000 0.00000 0.00000 2 2S -2.75782 0.00000 0.00000 0.00000 0.00000 3 3S 0.98585 0.00000 0.00000 0.00000 0.00000 4 4S -0.15519 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 -2.75140 2.68241 -0.89410 0.18221 6 5PY 0.00000 -2.68241 -2.75140 -0.18221 -0.89410 7 5PZ -3.51913 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 12.78845 -12.46775 -1.34140 0.27336 9 6PY 0.00000 12.46775 12.78845 -0.27336 -1.34140 10 6PZ 15.97896 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 -0.49435 0.48195 0.10981 -0.02238 12 7PY 0.00000 -0.48195 -0.49435 0.02238 0.10981 13 7PZ -0.00210 0.00000 0.00000 0.00000 0.00000 14 8XX 0.15343 0.00000 0.00000 0.00000 0.00000 15 8YY 0.15343 0.00000 0.00000 0.00000 0.00000 16 8ZZ -0.47250 0.00000 0.00000 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 -0.24768 0.24147 0.63234 -0.12886 19 8YZ 0.00000 -0.24147 -0.24768 0.12886 0.63234 20 9XX -0.75571 0.00000 0.00000 0.00000 0.00000 21 9YY -0.75571 0.00000 0.00000 0.00000 0.00000 22 9ZZ 2.47211 0.00000 0.00000 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 1.12724 -1.09897 0.48038 -0.09789 25 9YZ 0.00000 1.09897 1.12724 0.09789 0.48038 26 10XXX 0.00000 -5.48898 5.35133 0.26113 -0.05322 27 10YYY 0.00000 -5.35133 -5.48898 0.05322 0.26113 28 10ZZZ -6.20868 0.00000 0.00000 0.00000 0.00000 29 10XYY 0.00000 -2.45474 2.39319 0.11678 -0.02380 30 10XXY 0.00000 -2.39319 -2.45474 0.02380 0.11678 31 10XXZ -3.23180 0.00000 0.00000 0.00000 0.00000 32 10XZZ 0.00000 -2.23449 2.17845 1.62365 -0.33088 33 10YZZ 0.00000 -2.17845 -2.23449 0.33088 1.62365 34 10YYZ -3.23180 0.00000 0.00000 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S -0.20357 0.00000 0.00000 0.00000 0.00000 37 2S -2.75782 0.00000 0.00000 0.00000 0.00000 38 3S 0.98585 0.00000 0.00000 0.00000 0.00000 39 4S -0.15519 0.00000 0.00000 0.00000 0.00000 40 5PX 0.00000 2.75140 -2.68241 -0.89410 0.18221 41 5PY 0.00000 2.68241 2.75140 -0.18221 -0.89410 42 5PZ 3.51913 0.00000 0.00000 0.00000 0.00000 43 6PX 0.00000 -12.78845 12.46775 -1.34139 0.27336 44 6PY 0.00000 -12.46775 -12.78845 -0.27336 -1.34139 45 6PZ -15.97896 0.00000 0.00000 0.00000 0.00000 46 7PX 0.00000 0.49435 -0.48195 0.10981 -0.02238 47 7PY 0.00000 0.48195 0.49435 0.02238 0.10981 48 7PZ 0.00210 0.00000 0.00000 0.00000 0.00000 49 8XX 0.15343 0.00000 0.00000 0.00000 0.00000 50 8YY 0.15343 0.00000 0.00000 0.00000 0.00000 51 8ZZ -0.47250 0.00000 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 -0.24768 0.24147 -0.63234 0.12886 54 8YZ 0.00000 -0.24147 -0.24768 -0.12886 -0.63234 55 9XX -0.75571 0.00000 0.00000 0.00000 0.00000 56 9YY -0.75571 0.00000 0.00000 0.00000 0.00000 57 9ZZ 2.47211 0.00000 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 1.12724 -1.09897 -0.48038 0.09789 60 9YZ 0.00000 1.09897 1.12724 -0.09789 -0.48038 61 10XXX 0.00000 5.48898 -5.35133 0.26113 -0.05321 62 10YYY 0.00000 5.35133 5.48898 0.05321 0.26113 63 10ZZZ 6.20868 0.00000 0.00000 0.00000 0.00000 64 10XYY 0.00000 2.45474 -2.39319 0.11678 -0.02380 65 10XXY 0.00000 2.39319 2.45474 0.02380 0.11678 66 10XXZ 3.23180 0.00000 0.00000 0.00000 0.00000 67 10XZZ 0.00000 2.23449 -2.17845 1.62365 -0.33088 68 10YZZ 0.00000 2.17845 2.23449 0.33088 1.62365 69 10YYZ 3.23180 0.00000 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 V V V V V Eigenvalues -- 10.92008 10.98650 10.98652 13.17239 13.40502 1 1 H 1S 0.00513 0.00000 0.00000 -0.40056 -0.61775 2 2S 21.25748 0.00000 0.00000 52.34579 7.91840 3 3S 20.73310 0.00000 0.00000 15.67725 2.07212 4 4S -0.30665 0.00000 0.00000 -0.98203 -0.29273 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 3.18973 0.00000 0.00000 1.05351 0.36280 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -3.42607 0.00000 0.00000 26.89817 -2.63319 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 6.26025 0.00000 0.00000 4.10944 -0.28266 14 8XX -0.62662 1.46808 0.00000 -2.65485 -1.57116 15 8YY -0.62662 -1.46808 0.00000 -2.65485 -1.57116 16 8ZZ 0.68671 0.00000 0.00000 0.77114 -3.33214 17 8XY 0.00000 0.00000 1.69519 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX -1.45214 0.59591 0.00000 -1.33958 -1.40378 21 9YY -1.45214 -0.59591 0.00000 -1.33958 -1.40378 22 9ZZ 1.47345 0.00000 0.00000 3.62568 -2.94574 23 9XY 0.00000 0.00000 0.68809 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 6.93739 0.00000 0.00000 -3.16125 -0.63416 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 2.55428 1.20670 0.00000 -1.77523 0.34176 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 2.55428 -1.20670 0.00000 -1.77523 0.34176 35 10XYZ 0.00000 0.00000 1.39337 0.00000 0.00000 36 2 H 1S -0.00513 0.00000 0.00000 0.40056 -0.61775 37 2S -21.25748 0.00000 0.00000 -52.34579 7.91840 38 3S -20.73310 0.00000 0.00000 -15.67725 2.07212 39 4S 0.30665 0.00000 0.00000 0.98203 -0.29273 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 3.18973 0.00000 0.00000 1.05351 -0.36280 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ -3.42607 0.00000 0.00000 26.89817 2.63319 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 6.26025 0.00000 0.00000 4.10944 0.28266 49 8XX 0.62662 -1.46808 0.00000 2.65485 -1.57116 50 8YY 0.62662 1.46808 0.00000 2.65485 -1.57116 51 8ZZ -0.68671 0.00000 0.00000 -0.77114 -3.33214 52 8XY 0.00000 0.00000 -1.69519 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 1.45214 -0.59591 0.00000 1.33958 -1.40378 56 9YY 1.45214 0.59591 0.00000 1.33958 -1.40378 57 9ZZ -1.47345 0.00000 0.00000 -3.62568 -2.94574 58 9XY 0.00000 0.00000 -0.68809 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 6.93739 0.00000 0.00000 -3.16125 0.63416 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 2.55428 1.20670 0.00000 -1.77523 -0.34176 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 2.55428 -1.20670 0.00000 -1.77523 -0.34176 70 10XYZ 0.00000 0.00000 1.39337 0.00000 0.00000 66 67 68 69 70 V V V V V Eigenvalues -- 14.78448 14.78448 17.94701 26.98934 33.80013 1 1 H 1S 0.00000 0.00000 0.59442 -5.16169 -6.19595 2 2S 0.00000 0.00000 127.57874 9.22683 8.19409 3 3S 0.00000 0.00000 13.36659 2.71008 0.41335 4 4S 0.00000 0.00000 1.94394 -0.32148 -1.07042 5 5PX -1.93160 2.80206 0.00000 0.00000 0.00000 6 5PY 2.80206 1.93160 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 -22.02825 0.67582 -2.62427 8 6PX -1.98673 2.88204 0.00000 0.00000 0.00000 9 6PY 2.88204 1.98673 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 124.52192 -1.06539 -0.67242 11 7PX -0.67826 0.98391 0.00000 0.00000 0.00000 12 7PY 0.98391 0.67826 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 7.98584 1.04580 -1.21098 14 8XX 0.00000 0.00000 -1.16408 -3.31878 -3.03883 15 8YY 0.00000 0.00000 -1.16408 -3.31878 -3.03883 16 8ZZ 0.00000 0.00000 1.60038 -1.80335 -4.88082 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ -2.01461 2.92248 0.00000 0.00000 0.00000 19 8YZ 2.92248 2.01461 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00000 10.41763 -2.42023 -2.57979 21 9YY 0.00000 0.00000 10.41763 -2.42023 -2.57979 22 9ZZ 0.00000 0.00000 25.07980 -0.88521 -2.95568 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ -1.23702 1.79448 0.00000 0.00000 0.00000 25 9YZ 1.79448 1.23702 0.00000 0.00000 0.00000 26 10XXX -0.33992 0.49310 0.00000 0.00000 0.00000 27 10YYY 0.49310 0.33992 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 -33.39136 2.21776 -0.46935 29 10XYY -0.15202 0.22052 0.00000 0.00000 0.00000 30 10XXY 0.22052 0.15202 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 -15.97061 0.34411 0.26694 32 10XZZ -1.21049 1.75598 0.00000 0.00000 0.00000 33 10YZZ 1.75598 1.21049 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00000 -15.97061 0.34411 0.26694 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.00000 -0.59442 -5.16169 6.19595 37 2S 0.00000 0.00000-127.57874 9.22683 -8.19409 38 3S 0.00000 0.00000 -13.36659 2.71008 -0.41335 39 4S 0.00000 0.00000 -1.94394 -0.32148 1.07042 40 5PX 1.93160 -2.80206 0.00000 0.00000 0.00000 41 5PY -2.80206 -1.93160 0.00000 0.00000 0.00000 42 5PZ 0.00000 0.00000 -22.02825 -0.67582 -2.62427 43 6PX 1.98673 -2.88204 0.00000 0.00000 0.00000 44 6PY -2.88204 -1.98673 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00000 124.52192 1.06539 -0.67242 46 7PX 0.67826 -0.98391 0.00000 0.00000 0.00000 47 7PY -0.98391 -0.67826 0.00000 0.00000 0.00000 48 7PZ 0.00000 0.00000 7.98584 -1.04580 -1.21098 49 8XX 0.00000 0.00000 1.16408 -3.31878 3.03883 50 8YY 0.00000 0.00000 1.16408 -3.31878 3.03883 51 8ZZ 0.00000 0.00000 -1.60038 -1.80335 4.88082 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ -2.01461 2.92248 0.00000 0.00000 0.00000 54 8YZ 2.92248 2.01461 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 -10.41763 -2.42023 2.57979 56 9YY 0.00000 0.00000 -10.41763 -2.42023 2.57979 57 9ZZ 0.00000 0.00000 -25.07980 -0.88521 2.95568 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ -1.23702 1.79448 0.00000 0.00000 0.00000 60 9YZ 1.79448 1.23702 0.00000 0.00000 0.00000 61 10XXX 0.33992 -0.49310 0.00000 0.00000 0.00000 62 10YYY -0.49310 -0.33992 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 -33.39136 -2.21776 -0.46935 64 10XYY 0.15202 -0.22052 0.00000 0.00000 0.00000 65 10XXY -0.22052 -0.15202 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 -15.97061 -0.34411 0.26694 67 10XZZ 1.21049 -1.75598 0.00000 0.00000 0.00000 68 10YZZ -1.75598 -1.21049 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 -15.97061 -0.34411 0.26694 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 Beta 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 0.03635 -0.39939 6 5PY 0.00000 0.00000 0.00000 -0.39939 -0.03635 7 5PZ 0.01404 -0.04341 -0.03192 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 -0.12965 1.42446 9 6PY 0.00000 0.00000 0.00000 1.42446 0.12965 10 6PZ -0.01645 -0.08478 0.08206 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.06967 -0.76541 12 7PY 0.00000 0.00000 0.00000 -0.76541 -0.06967 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 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 -0.00008 0.00089 19 8YZ 0.00000 0.00000 0.00000 0.00089 0.00008 20 9XX 0.00208 0.10221 -0.14335 0.00000 0.00000 21 9YY 0.00208 0.10221 -0.14335 0.00000 0.00000 22 9ZZ -0.00650 0.02993 -0.25624 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00113 -0.01240 25 9YZ 0.00000 0.00000 0.00000 -0.01240 -0.00113 26 10XXX 0.00000 0.00000 0.00000 0.05318 -0.58423 27 10YYY 0.00000 0.00000 0.00000 -0.58423 -0.05318 28 10ZZZ 0.00799 -0.02948 -0.09175 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.02378 -0.26127 30 10XXY 0.00000 0.00000 0.00000 -0.26127 -0.02378 31 10XXZ 0.00364 -0.00352 -0.02193 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.02426 -0.26650 33 10YZZ 0.00000 0.00000 0.00000 -0.26650 -0.02426 34 10YYZ 0.00364 -0.00352 -0.02193 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.09440 -0.02472 0.01648 0.00000 0.00000 37 2S 0.20713 0.19200 0.05930 0.00000 0.00000 38 3S 0.22838 3.06203 1.21004 0.00000 0.00000 39 4S 0.07434 -4.04288 -1.01323 0.00000 0.00000 40 5PX 0.00000 0.00000 0.00000 0.03635 -0.39939 41 5PY 0.00000 0.00000 0.00000 -0.39939 -0.03635 42 5PZ -0.01404 -0.04341 0.03192 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 -0.12965 1.42446 44 6PY 0.00000 0.00000 0.00000 1.42446 0.12965 45 6PZ 0.01645 -0.08478 -0.08206 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 0.06967 -0.76541 47 7PY 0.00000 0.00000 0.00000 -0.76541 -0.06967 48 7PZ -0.00592 -0.64206 0.13419 0.00000 0.00000 49 8XX 0.00074 -0.01475 -0.01670 0.00000 0.00000 50 8YY 0.00074 -0.01475 -0.01670 0.00000 0.00000 51 8ZZ 0.00372 0.00738 -0.04117 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00008 -0.00089 54 8YZ 0.00000 0.00000 0.00000 -0.00089 -0.00008 55 9XX 0.00208 -0.10221 -0.14335 0.00000 0.00000 56 9YY 0.00208 -0.10221 -0.14335 0.00000 0.00000 57 9ZZ -0.00650 -0.02993 -0.25624 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 -0.00113 0.01240 60 9YZ 0.00000 0.00000 0.00000 0.01240 0.00113 61 10XXX 0.00000 0.00000 0.00000 0.05318 -0.58423 62 10YYY 0.00000 0.00000 0.00000 -0.58423 -0.05318 63 10ZZZ -0.00799 -0.02948 0.09175 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.02378 -0.26127 65 10XXY 0.00000 0.00000 0.00000 -0.26127 -0.02378 66 10XXZ -0.00364 -0.00352 0.02193 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.02426 -0.26650 68 10YZZ 0.00000 0.00000 0.00000 -0.26650 -0.02426 69 10YYZ -0.00364 -0.00352 0.02193 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.42876 0.65271 0.66030 0.66030 0.84258 1 1 H 1S 0.00682 0.03038 0.00000 0.00000 -0.15588 2 2S 1.58163 -0.49609 0.00000 0.00000 -0.94646 3 3S 14.25138 -1.29789 0.00000 0.00000 2.99934 4 4S -4.88138 0.60349 0.00000 0.00000 -0.78166 5 5PX 0.00000 0.00000 0.36904 0.02084 0.00000 6 5PY 0.00000 0.00000 -0.02084 0.36904 0.00000 7 5PZ 0.06042 0.26586 0.00000 0.00000 -0.01793 8 6PX 0.00000 0.00000 -0.33413 -0.01887 0.00000 9 6PY 0.00000 0.00000 0.01887 -0.33413 0.00000 10 6PZ 0.75762 -0.72021 0.00000 0.00000 -0.10513 11 7PX 0.00000 0.00000 3.15486 0.17818 0.00000 12 7PY 0.00000 0.00000 -0.17818 3.15486 0.00000 13 7PZ 2.56833 2.36886 0.00000 0.00000 0.81731 14 8XX -0.05566 0.02175 0.00000 0.00000 -0.04756 15 8YY -0.05566 0.02175 0.00000 0.00000 -0.04756 16 8ZZ 0.03418 0.04951 0.00000 0.00000 -0.14992 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.06271 0.00354 0.00000 19 8YZ 0.00000 0.00000 -0.00354 0.06271 0.00000 20 9XX -0.34943 0.00281 0.00000 0.00000 -0.66809 21 9YY -0.34943 0.00281 0.00000 0.00000 -0.66809 22 9ZZ 0.00124 0.71261 0.00000 0.00000 -0.73511 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.68010 0.03841 0.00000 25 9YZ 0.00000 0.00000 -0.03841 0.68010 0.00000 26 10XXX 0.00000 0.00000 0.45100 0.02547 0.00000 27 10YYY 0.00000 0.00000 -0.02547 0.45100 0.00000 28 10ZZZ -0.00697 0.48350 0.00000 0.00000 -0.12083 29 10XYY 0.00000 0.00000 0.20169 0.01139 0.00000 30 10XXY 0.00000 0.00000 -0.01139 0.20169 0.00000 31 10XXZ -0.04129 0.16094 0.00000 0.00000 -0.00140 32 10XZZ 0.00000 0.00000 0.30487 0.01722 0.00000 33 10YZZ 0.00000 0.00000 -0.01722 0.30487 0.00000 34 10YYZ -0.04129 0.16094 0.00000 0.00000 -0.00140 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S -0.00682 0.03038 0.00000 0.00000 -0.15588 37 2S -1.58163 -0.49609 0.00000 0.00000 -0.94646 38 3S -14.25138 -1.29789 0.00000 0.00000 2.99934 39 4S 4.88138 0.60349 0.00000 0.00000 -0.78166 40 5PX 0.00000 0.00000 -0.36904 -0.02084 0.00000 41 5PY 0.00000 0.00000 0.02084 -0.36904 0.00000 42 5PZ 0.06042 -0.26586 0.00000 0.00000 0.01793 43 6PX 0.00000 0.00000 0.33413 0.01887 0.00000 44 6PY 0.00000 0.00000 -0.01887 0.33413 0.00000 45 6PZ 0.75762 0.72021 0.00000 0.00000 0.10513 46 7PX 0.00000 0.00000 -3.15486 -0.17818 0.00000 47 7PY 0.00000 0.00000 0.17818 -3.15486 0.00000 48 7PZ 2.56833 -2.36886 0.00000 0.00000 -0.81731 49 8XX 0.05566 0.02175 0.00000 0.00000 -0.04756 50 8YY 0.05566 0.02175 0.00000 0.00000 -0.04756 51 8ZZ -0.03418 0.04951 0.00000 0.00000 -0.14992 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.06271 0.00354 0.00000 54 8YZ 0.00000 0.00000 -0.00354 0.06271 0.00000 55 9XX 0.34943 0.00281 0.00000 0.00000 -0.66809 56 9YY 0.34943 0.00281 0.00000 0.00000 -0.66809 57 9ZZ -0.00124 0.71261 0.00000 0.00000 -0.73511 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.68010 0.03841 0.00000 60 9YZ 0.00000 0.00000 -0.03841 0.68010 0.00000 61 10XXX 0.00000 0.00000 -0.45100 -0.02547 0.00000 62 10YYY 0.00000 0.00000 0.02547 -0.45100 0.00000 63 10ZZZ -0.00697 -0.48350 0.00000 0.00000 0.12083 64 10XYY 0.00000 0.00000 -0.20169 -0.01139 0.00000 65 10XXY 0.00000 0.00000 0.01139 -0.20169 0.00000 66 10XXZ -0.04129 -0.16094 0.00000 0.00000 0.00140 67 10XZZ 0.00000 0.00000 -0.30487 -0.01722 0.00000 68 10YZZ 0.00000 0.00000 0.01722 -0.30487 0.00000 69 10YYZ -0.04129 -0.16094 0.00000 0.00000 0.00140 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.95623 1.33003 1.50235 1.50235 1.76795 1 1 H 1S -0.03104 0.14459 0.00000 0.00000 0.00000 2 2S 15.72336 8.22681 0.00000 0.00000 0.00000 3 3S 74.57127 18.72048 0.00000 0.00000 0.00000 4 4S -3.01726 2.40981 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 -0.44699 -1.14257 0.00000 6 5PY 0.00000 0.00000 -1.14257 0.44699 0.00000 7 5PZ 0.10623 -0.16612 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 1.73483 4.43447 0.00000 9 6PY 0.00000 0.00000 4.43447 -1.73483 0.00000 10 6PZ 5.54353 1.80245 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 -0.32901 -0.84100 0.00000 12 7PY 0.00000 0.00000 -0.84100 0.32901 0.00000 13 7PZ 20.60360 7.42411 0.00000 0.00000 0.00000 14 8XX -0.08982 0.09688 0.00000 0.00000 -0.07179 15 8YY -0.08982 0.09688 0.00000 0.00000 0.07179 16 8ZZ 0.15165 -0.01086 0.00000 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00217 0.00556 0.00000 19 8YZ 0.00000 0.00000 0.00556 -0.00217 0.00000 20 9XX 0.52690 1.57909 0.00000 0.00000 0.50255 21 9YY 0.52690 1.57909 0.00000 0.00000 -0.50255 22 9ZZ 2.99841 2.37177 0.00000 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 -0.01358 -0.03471 0.00000 25 9YZ 0.00000 0.00000 -0.03471 0.01358 0.00000 26 10XXX 0.00000 0.00000 -0.67597 -1.72788 0.00000 27 10YYY 0.00000 0.00000 -1.72788 0.67597 0.00000 28 10ZZZ 0.02833 0.03770 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 -0.30230 -0.77273 0.00000 30 10XXY 0.00000 0.00000 -0.77273 0.30230 0.00000 31 10XXZ -0.05895 0.08017 0.00000 0.00000 -0.01260 32 10XZZ 0.00000 0.00000 -0.31154 -0.79635 0.00000 33 10YZZ 0.00000 0.00000 -0.79635 0.31154 0.00000 34 10YYZ -0.05895 0.08017 0.00000 0.00000 0.01260 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.03104 -0.14459 0.00000 0.00000 0.00000 37 2S -15.72336 -8.22681 0.00000 0.00000 0.00000 38 3S -74.57127 -18.72048 0.00000 0.00000 0.00000 39 4S 3.01726 -2.40981 0.00000 0.00000 0.00000 40 5PX 0.00000 0.00000 -0.44699 -1.14257 0.00000 41 5PY 0.00000 0.00000 -1.14257 0.44699 0.00000 42 5PZ 0.10623 -0.16612 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 1.73483 4.43447 0.00000 44 6PY 0.00000 0.00000 4.43447 -1.73483 0.00000 45 6PZ 5.54353 1.80245 0.00000 0.00000 0.00000 46 7PX 0.00000 0.00000 -0.32901 -0.84100 0.00000 47 7PY 0.00000 0.00000 -0.84100 0.32901 0.00000 48 7PZ 20.60360 7.42411 0.00000 0.00000 0.00000 49 8XX 0.08982 -0.09688 0.00000 0.00000 -0.07179 50 8YY 0.08982 -0.09688 0.00000 0.00000 0.07179 51 8ZZ -0.15165 0.01086 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 -0.00217 -0.00556 0.00000 54 8YZ 0.00000 0.00000 -0.00556 0.00217 0.00000 55 9XX -0.52690 -1.57909 0.00000 0.00000 0.50255 56 9YY -0.52690 -1.57909 0.00000 0.00000 -0.50255 57 9ZZ -2.99841 -2.37177 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.01358 0.03471 0.00000 60 9YZ 0.00000 0.00000 0.03471 -0.01358 0.00000 61 10XXX 0.00000 0.00000 -0.67597 -1.72788 0.00000 62 10YYY 0.00000 0.00000 -1.72788 0.67597 0.00000 63 10ZZZ 0.02833 0.03770 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 -0.30230 -0.77273 0.00000 65 10XXY 0.00000 0.00000 -0.77273 0.30230 0.00000 66 10XXZ -0.05895 0.08017 0.00000 0.00000 0.01260 67 10XZZ 0.00000 0.00000 -0.31154 -0.79635 0.00000 68 10YZZ 0.00000 0.00000 -0.79635 0.31154 0.00000 69 10YYZ -0.05895 0.08017 0.00000 0.00000 -0.01260 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.76795 1.95125 2.02186 2.02186 2.35188 1 1 H 1S 0.00000 0.00079 0.00000 0.00000 0.00000 2 2S 0.00000 -2.11786 0.00000 0.00000 0.00000 3 3S 0.00000 -1.80243 0.00000 0.00000 0.00000 4 4S 0.00000 0.47286 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.27538 0.25121 0.00000 6 5PY 0.00000 0.00000 -0.25121 0.27538 0.00000 7 5PZ 0.00000 0.22898 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 1.79900 1.64115 0.00000 9 6PY 0.00000 0.00000 -1.64115 1.79900 0.00000 10 6PZ 0.00000 -0.17021 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 2.46629 2.24989 0.00000 12 7PY 0.00000 0.00000 -2.24989 2.46629 0.00000 13 7PZ 0.00000 2.43191 0.00000 0.00000 0.00000 14 8XX 0.00000 0.08183 0.00000 0.00000 0.00000 15 8YY 0.00000 0.08183 0.00000 0.00000 0.00000 16 8ZZ 0.00000 0.20374 0.00000 0.00000 0.00000 17 8XY -0.08290 0.00000 0.00000 0.00000 0.02065 18 8XZ 0.00000 0.00000 0.18693 0.17053 0.00000 19 8YZ 0.00000 0.00000 -0.17053 0.18693 0.00000 20 9XX 0.00000 0.14345 0.00000 0.00000 0.00000 21 9YY 0.00000 0.14345 0.00000 0.00000 0.00000 22 9ZZ 0.00000 2.80023 0.00000 0.00000 0.00000 23 9XY 0.58029 0.00000 0.00000 0.00000 1.79462 24 9XZ 0.00000 0.00000 1.99734 1.82209 0.00000 25 9YZ 0.00000 0.00000 -1.82209 1.99734 0.00000 26 10XXX 0.00000 0.00000 0.21968 0.20041 0.00000 27 10YYY 0.00000 0.00000 -0.20041 0.21968 0.00000 28 10ZZZ 0.00000 0.76330 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.09825 0.08963 0.00000 30 10XXY 0.00000 0.00000 -0.08963 0.09825 0.00000 31 10XXZ 0.00000 0.15133 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.37262 0.33992 0.00000 33 10YZZ 0.00000 0.00000 -0.33992 0.37262 0.00000 34 10YYZ 0.00000 0.15133 0.00000 0.00000 0.00000 35 10XYZ -0.01455 0.00000 0.00000 0.00000 0.30312 36 2 H 1S 0.00000 0.00079 0.00000 0.00000 0.00000 37 2S 0.00000 -2.11786 0.00000 0.00000 0.00000 38 3S 0.00000 -1.80243 0.00000 0.00000 0.00000 39 4S 0.00000 0.47286 0.00000 0.00000 0.00000 40 5PX 0.00000 0.00000 -0.27538 -0.25121 0.00000 41 5PY 0.00000 0.00000 0.25121 -0.27538 0.00000 42 5PZ 0.00000 -0.22898 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 -1.79900 -1.64115 0.00000 44 6PY 0.00000 0.00000 1.64115 -1.79900 0.00000 45 6PZ 0.00000 0.17021 0.00000 0.00000 0.00000 46 7PX 0.00000 0.00000 -2.46629 -2.24989 0.00000 47 7PY 0.00000 0.00000 2.24989 -2.46629 0.00000 48 7PZ 0.00000 -2.43191 0.00000 0.00000 0.00000 49 8XX 0.00000 0.08183 0.00000 0.00000 0.00000 50 8YY 0.00000 0.08183 0.00000 0.00000 0.00000 51 8ZZ 0.00000 0.20374 0.00000 0.00000 0.00000 52 8XY -0.08290 0.00000 0.00000 0.00000 -0.02065 53 8XZ 0.00000 0.00000 0.18693 0.17053 0.00000 54 8YZ 0.00000 0.00000 -0.17053 0.18693 0.00000 55 9XX 0.00000 0.14345 0.00000 0.00000 0.00000 56 9YY 0.00000 0.14345 0.00000 0.00000 0.00000 57 9ZZ 0.00000 2.80023 0.00000 0.00000 0.00000 58 9XY 0.58029 0.00000 0.00000 0.00000 -1.79462 59 9XZ 0.00000 0.00000 1.99734 1.82209 0.00000 60 9YZ 0.00000 0.00000 -1.82209 1.99734 0.00000 61 10XXX 0.00000 0.00000 -0.21968 -0.20041 0.00000 62 10YYY 0.00000 0.00000 0.20041 -0.21968 0.00000 63 10ZZZ 0.00000 -0.76330 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 -0.09825 -0.08963 0.00000 65 10XXY 0.00000 0.00000 0.08963 -0.09825 0.00000 66 10XXZ 0.00000 -0.15133 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 -0.37262 -0.33992 0.00000 68 10YZZ 0.00000 0.00000 0.33992 -0.37262 0.00000 69 10YYZ 0.00000 -0.15133 0.00000 0.00000 0.00000 70 10XYZ 0.01455 0.00000 0.00000 0.00000 0.30312 21 22 23 24 25 V V V V V Eigenvalues -- 2.35188 2.40467 2.40467 2.58566 2.59257 1 1 H 1S 0.00000 0.00000 0.00000 -0.09125 0.05493 2 2S 0.00000 0.00000 0.00000 -0.37312 -41.06353 3 3S 0.00000 0.00000 0.00000 3.04810 -61.62408 4 4S 0.00000 0.00000 0.00000 -0.47601 1.48994 5 5PX 0.00000 -0.08173 -0.07433 0.00000 0.00000 6 5PY 0.00000 0.07433 -0.08173 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 -0.14806 -0.13569 8 6PX 0.00000 -0.32849 -0.29878 0.00000 0.00000 9 6PY 0.00000 0.29878 -0.32849 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.52643 -16.92444 11 7PX 0.00000 0.12975 0.11802 0.00000 0.00000 12 7PY 0.00000 -0.11802 0.12975 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 1.02923 -18.24244 14 8XX 0.01788 0.00000 0.00000 -0.09814 0.33553 15 8YY -0.01788 0.00000 0.00000 -0.09814 0.33553 16 8ZZ 0.00000 0.00000 0.00000 -0.28192 -0.50049 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 -0.07229 -0.06575 0.00000 0.00000 19 8YZ 0.00000 0.06575 -0.07229 0.00000 0.00000 20 9XX 1.55418 0.00000 0.00000 -1.42876 0.21278 21 9YY -1.55418 0.00000 0.00000 -1.42876 0.21278 22 9ZZ 0.00000 0.00000 0.00000 -0.55755 -7.02731 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.96768 0.88014 0.00000 0.00000 25 9YZ 0.00000 -0.88014 0.96768 0.00000 0.00000 26 10XXX 0.00000 -0.13876 -0.12621 0.00000 0.00000 27 10YYY 0.00000 0.12621 -0.13876 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00000 -0.36706 0.39251 29 10XYY 0.00000 -0.06205 -0.05644 0.00000 0.00000 30 10XXY 0.00000 0.05644 -0.06205 0.00000 0.00000 31 10XXZ 0.26251 0.00000 0.00000 -0.08950 0.42201 32 10XZZ 0.00000 0.15423 0.14028 0.00000 0.00000 33 10YZZ 0.00000 -0.14028 0.15423 0.00000 0.00000 34 10YYZ -0.26251 0.00000 0.00000 -0.08950 0.42201 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.00000 0.00000 -0.09125 -0.05493 37 2S 0.00000 0.00000 0.00000 -0.37314 41.06353 38 3S 0.00000 0.00000 0.00000 3.04808 61.62408 39 4S 0.00000 0.00000 0.00000 -0.47601 -1.48994 40 5PX 0.00000 -0.08173 -0.07433 0.00000 0.00000 41 5PY 0.00000 0.07433 -0.08173 0.00000 0.00000 42 5PZ 0.00000 0.00000 0.00000 0.14806 -0.13569 43 6PX 0.00000 -0.32849 -0.29878 0.00000 0.00000 44 6PY 0.00000 0.29878 -0.32849 0.00000 0.00000 45 6PZ 0.00000 0.00000 0.00000 -0.52643 -16.92444 46 7PX 0.00000 0.12975 0.11802 0.00000 0.00000 47 7PY 0.00000 -0.11802 0.12975 0.00000 0.00000 48 7PZ 0.00000 0.00000 0.00000 -1.02922 -18.24244 49 8XX -0.01788 0.00000 0.00000 -0.09814 -0.33553 50 8YY 0.01788 0.00000 0.00000 -0.09814 -0.33553 51 8ZZ 0.00000 0.00000 0.00000 -0.28192 0.50049 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.07229 0.06575 0.00000 0.00000 54 8YZ 0.00000 -0.06575 0.07229 0.00000 0.00000 55 9XX -1.55418 0.00000 0.00000 -1.42876 -0.21278 56 9YY 1.55418 0.00000 0.00000 -1.42876 -0.21278 57 9ZZ 0.00000 0.00000 0.00000 -0.55755 7.02731 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 -0.96768 -0.88014 0.00000 0.00000 60 9YZ 0.00000 0.88014 -0.96768 0.00000 0.00000 61 10XXX 0.00000 -0.13876 -0.12621 0.00000 0.00000 62 10YYY 0.00000 0.12621 -0.13876 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00000 0.36706 0.39251 64 10XYY 0.00000 -0.06205 -0.05644 0.00000 0.00000 65 10XXY 0.00000 0.05644 -0.06205 0.00000 0.00000 66 10XXZ 0.26251 0.00000 0.00000 0.08950 0.42201 67 10XZZ 0.00000 0.15423 0.14028 0.00000 0.00000 68 10YZZ 0.00000 -0.14028 0.15423 0.00000 0.00000 69 10YYZ -0.26251 0.00000 0.00000 0.08950 0.42201 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 3.03251 3.54735 3.62441 3.62441 3.90547 1 1 H 1S 0.01728 0.04677 0.00000 0.00000 0.00000 2 2S 8.71583 -8.42000 0.00000 0.00000 0.00000 3 3S 8.22606 -0.67090 0.00000 0.00000 0.00000 4 4S 1.91279 0.16729 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 -1.20987 -3.14831 0.60171 6 5PY 0.00000 0.00000 -3.14831 1.20987 -2.34419 7 5PZ -0.13568 -3.94488 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 8.58945 22.35141 -1.85909 9 6PY 0.00000 0.00000 22.35141 -8.58945 7.24284 10 6PZ 2.38404 18.03228 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.78295 2.03739 0.18050 12 7PY 0.00000 0.00000 2.03739 -0.78295 -0.70321 13 7PZ 4.58964 1.97854 0.00000 0.00000 0.00000 14 8XX 0.20999 0.18148 0.00000 0.00000 0.00000 15 8YY 0.20999 0.18148 0.00000 0.00000 0.00000 16 8ZZ -0.01869 0.57168 0.00000 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.28956 0.75348 0.00387 19 8YZ 0.00000 0.00000 0.75348 -0.28956 -0.01509 20 9XX 2.32306 -0.40526 0.00000 0.00000 0.00000 21 9YY 2.32306 -0.40526 0.00000 0.00000 0.00000 22 9ZZ 3.52124 7.35406 0.00000 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 2.23704 5.82122 -0.01866 25 9YZ 0.00000 0.00000 5.82122 -2.23704 0.07269 26 10XXX 0.00000 0.00000 -1.95894 -5.09754 0.90199 27 10YYY 0.00000 0.00000 -5.09754 1.95894 -3.51406 28 10ZZZ 0.27496 -4.45997 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 -0.87606 -2.27969 0.40338 30 10XXY 0.00000 0.00000 -2.27969 0.87606 -1.57154 31 10XXZ 0.27679 -2.45478 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 -0.54842 -1.42709 0.40027 33 10YZZ 0.00000 0.00000 -1.42709 0.54842 -1.55943 34 10YYZ 0.27679 -2.45478 0.00000 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S -0.01728 0.04677 0.00000 0.00000 0.00000 37 2S -8.71583 -8.42000 0.00000 0.00000 0.00000 38 3S -8.22606 -0.67090 0.00000 0.00000 0.00000 39 4S -1.91279 0.16729 0.00000 0.00000 0.00000 40 5PX 0.00000 0.00000 1.20987 3.14831 0.60171 41 5PY 0.00000 0.00000 3.14831 -1.20987 -2.34419 42 5PZ -0.13568 3.94488 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 -8.58945 -22.35141 -1.85909 44 6PY 0.00000 0.00000 -22.35141 8.58945 7.24284 45 6PZ 2.38404 -18.03228 0.00000 0.00000 0.00000 46 7PX 0.00000 0.00000 -0.78295 -2.03739 0.18050 47 7PY 0.00000 0.00000 -2.03739 0.78295 -0.70321 48 7PZ 4.58964 -1.97854 0.00000 0.00000 0.00000 49 8XX -0.20999 0.18148 0.00000 0.00000 0.00000 50 8YY -0.20999 0.18148 0.00000 0.00000 0.00000 51 8ZZ 0.01869 0.57168 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.28956 0.75348 -0.00387 54 8YZ 0.00000 0.00000 0.75348 -0.28956 0.01509 55 9XX -2.32306 -0.40526 0.00000 0.00000 0.00000 56 9YY -2.32306 -0.40526 0.00000 0.00000 0.00000 57 9ZZ -3.52124 7.35406 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 2.23704 5.82122 0.01866 60 9YZ 0.00000 0.00000 5.82122 -2.23704 -0.07269 61 10XXX 0.00000 0.00000 1.95894 5.09754 0.90199 62 10YYY 0.00000 0.00000 5.09754 -1.95894 -3.51406 63 10ZZZ 0.27496 4.45997 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.87606 2.27969 0.40338 65 10XXY 0.00000 0.00000 2.27969 -0.87606 -1.57154 66 10XXZ 0.27679 2.45478 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.54842 1.42709 0.40027 68 10YZZ 0.00000 0.00000 1.42709 -0.54842 -1.55943 69 10YYZ 0.27679 2.45478 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 3.90547 4.83578 5.36110 5.45302 5.45302 1 1 H 1S 0.00000 -0.13464 0.00706 0.00000 0.00000 2 2S 0.00000 -3.56706 75.12716 0.00000 0.00000 3 3S 0.00000 1.48444 43.20068 0.00000 0.00000 4 4S 0.00000 -0.27344 -0.18846 0.00000 0.00000 5 5PX -2.34419 0.00000 0.00000 0.00000 0.00000 6 5PY -0.60171 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 -5.33942 0.10516 0.00000 0.00000 8 6PX 7.24284 0.00000 0.00000 -0.00001 0.00000 9 6PY 1.85909 0.00000 0.00000 0.00000 -0.00001 10 6PZ 0.00000 19.32959 34.47389 0.00000 0.00000 11 7PX -0.70321 0.00000 0.00000 0.00000 0.00000 12 7PY -0.18050 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 -0.49587 14.09409 0.00000 0.00000 14 8XX 0.00000 -0.02021 -0.50923 0.00000 0.00000 15 8YY 0.00000 -0.02021 -0.50923 0.00000 0.00000 16 8ZZ 0.00000 0.02043 0.97612 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ -0.01509 0.00000 0.00000 0.00000 0.00000 19 8YZ -0.00387 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00000 -0.88283 0.83900 0.00000 0.00000 21 9YY 0.00000 -0.88283 0.83900 0.00000 0.00000 22 9ZZ 0.00000 2.76275 10.43731 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.07269 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.01866 0.00000 0.00000 0.00000 0.00000 26 10XXX -3.51406 0.00000 0.00000 -0.45032 0.02566 27 10YYY -0.90199 0.00000 0.00000 -0.02566 -0.45032 28 10ZZZ 0.00000 -7.39833 -0.87228 0.00000 0.00000 29 10XYY -1.57154 0.00000 0.00000 0.60417 -0.03442 30 10XXY -0.40338 0.00000 0.00000 0.03442 0.60417 31 10XXZ 0.00000 -3.29259 -0.67017 0.00000 0.00000 32 10XZZ -1.55943 0.00000 0.00000 0.00000 0.00000 33 10YZZ -0.40027 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 -3.29259 -0.67017 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 -0.13464 -0.00706 0.00000 0.00000 37 2S 0.00000 -3.56706 -75.12716 0.00000 0.00000 38 3S 0.00000 1.48444 -43.20068 0.00000 0.00000 39 4S 0.00000 -0.27344 0.18846 0.00000 0.00000 40 5PX -2.34419 0.00000 0.00000 0.00000 0.00000 41 5PY -0.60171 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 5.33942 0.10516 0.00000 0.00000 43 6PX 7.24284 0.00000 0.00000 -0.00001 0.00000 44 6PY 1.85909 0.00000 0.00000 0.00000 -0.00001 45 6PZ 0.00000 -19.32959 34.47389 0.00000 0.00000 46 7PX -0.70321 0.00000 0.00000 0.00000 0.00000 47 7PY -0.18050 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00000 0.49587 14.09409 0.00000 0.00000 49 8XX 0.00000 -0.02021 0.50923 0.00000 0.00000 50 8YY 0.00000 -0.02021 0.50923 0.00000 0.00000 51 8ZZ 0.00000 0.02043 -0.97612 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.01509 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00387 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 -0.88283 -0.83900 0.00000 0.00000 56 9YY 0.00000 -0.88283 -0.83900 0.00000 0.00000 57 9ZZ 0.00000 2.76275 -10.43731 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ -0.07269 0.00000 0.00000 0.00000 0.00000 60 9YZ -0.01866 0.00000 0.00000 0.00000 0.00000 61 10XXX -3.51406 0.00000 0.00000 -0.45032 0.02566 62 10YYY -0.90199 0.00000 0.00000 -0.02566 -0.45032 63 10ZZZ 0.00000 7.39833 -0.87228 0.00000 0.00000 64 10XYY -1.57154 0.00000 0.00000 0.60417 -0.03442 65 10XXY -0.40338 0.00000 0.00000 0.03442 0.60417 66 10XXZ 0.00000 3.29259 -0.67017 0.00000 0.00000 67 10XZZ -1.55943 0.00000 0.00000 0.00000 0.00000 68 10YZZ -0.40027 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 3.29259 -0.67017 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 5.50710 5.50710 6.55493 6.55493 6.57801 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5PX -5.15930 4.59584 0.00000 0.00000 0.00000 6 5PY -4.59584 -5.15930 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 21.41659 -19.07762 0.00000 0.00000 0.00000 9 6PY 19.07762 21.41659 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX -0.73929 0.65855 0.00000 0.00000 0.00000 12 7PY -0.65855 -0.73929 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8XX 0.00000 0.00000 0.00000 0.10476 0.18295 15 8YY 0.00000 0.00000 0.00000 -0.10476 -0.18295 16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8XY 0.00000 0.00000 0.12096 0.00000 0.00000 18 8XZ 0.35881 -0.31962 0.00000 0.00000 0.00000 19 8YZ 0.31962 0.35881 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00000 0.00000 -0.14040 1.41174 21 9YY 0.00000 0.00000 0.00000 0.14040 -1.41174 22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 9XY 0.00000 0.00000 -0.16212 0.00000 0.00000 24 9XZ 2.52626 -2.25036 0.00000 0.00000 0.00000 25 9YZ 2.25036 2.52626 0.00000 0.00000 0.00000 26 10XXX -7.50769 6.68775 0.00000 0.00000 0.00000 27 10YYY -6.68775 -7.50769 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 10XYY -3.35754 2.99085 0.00000 0.00000 0.00000 30 10XXY -2.99085 -3.35754 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00000 0.55087 1.23701 32 10XZZ -3.18141 2.83395 0.00000 0.00000 0.00000 33 10YZZ -2.83395 -3.18141 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00000 0.00000 -0.55087 -1.23701 35 10XYZ 0.00000 0.00000 0.63609 0.00000 0.00000 36 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00000 0.00000 0.00000 0.00000 0.00000 39 4S 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PX 5.15930 -4.59584 0.00000 0.00000 0.00000 41 5PY 4.59584 5.15930 0.00000 0.00000 0.00000 42 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 6PX -21.41659 19.07762 0.00000 0.00000 0.00000 44 6PY -19.07762 -21.41659 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 7PX 0.73929 -0.65855 0.00000 0.00000 0.00000 47 7PY 0.65855 0.73929 0.00000 0.00000 0.00000 48 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 8XX 0.00000 0.00000 0.00000 0.10476 -0.18295 50 8YY 0.00000 0.00000 0.00000 -0.10476 0.18295 51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.12096 0.00000 0.00000 53 8XZ 0.35881 -0.31962 0.00000 0.00000 0.00000 54 8YZ 0.31962 0.35881 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00000 -0.14040 -1.41174 56 9YY 0.00000 0.00000 0.00000 0.14040 1.41174 57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 -0.16212 0.00000 0.00000 59 9XZ 2.52626 -2.25036 0.00000 0.00000 0.00000 60 9YZ 2.25036 2.52626 0.00000 0.00000 0.00000 61 10XXX 7.50769 -6.68775 0.00000 0.00000 0.00000 62 10YYY 6.68775 7.50769 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 10XYY 3.35754 -2.99085 0.00000 0.00000 0.00000 65 10XXY 2.99085 3.35754 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00000 -0.55087 1.23701 67 10XZZ 3.18141 -2.83395 0.00000 0.00000 0.00000 68 10YZZ 2.83395 3.18141 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00000 0.55087 -1.23701 70 10XYZ 0.00000 0.00000 -0.63609 0.00000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 6.57801 6.65101 6.81350 6.81350 6.87689 1 1 H 1S 0.00000 -0.51073 0.00000 0.00000 0.00000 2 2S 0.00000 25.12414 0.00000 0.00000 0.00000 3 3S 0.00000 15.46967 0.00000 0.00000 0.00000 4 4S 0.00000 -1.41370 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 -0.00001 0.00001 0.19654 6 5PY 0.00000 0.00000 0.00001 0.00001 -0.63565 7 5PZ 0.00000 0.23488 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00004 -0.00005 -0.03067 9 6PY 0.00000 0.00000 -0.00005 -0.00004 0.09919 10 6PZ 0.00000 14.24323 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02792 12 7PY 0.00000 0.00000 0.00000 0.00000 0.09032 13 7PZ 0.00000 3.50837 0.00000 0.00000 0.00000 14 8XX 0.00000 -0.86001 0.00000 0.00000 0.00000 15 8YY 0.00000 -0.86001 0.00000 0.00000 0.00000 16 8ZZ 0.00000 0.82018 0.00000 0.00000 0.00000 17 8XY 0.21125 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.12162 19 8YZ 0.00000 0.00000 0.00000 0.00000 -0.39334 20 9XX 0.00000 -1.73367 0.00000 0.00000 0.00000 21 9YY 0.00000 -1.73367 0.00000 0.00000 0.00000 22 9ZZ 0.00000 1.71420 0.00000 0.00000 0.00000 23 9XY 1.63013 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 -0.00001 -0.37352 25 9YZ 0.00000 0.00000 -0.00001 0.00000 1.20806 26 10XXX 0.00000 0.00000 0.50716 -0.64519 0.27587 27 10YYY 0.00000 0.00000 -0.64519 -0.50716 -0.89224 28 10ZZZ 0.00000 -1.52300 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 -0.68044 0.86564 0.12337 30 10XXY 0.00000 0.00000 0.86564 0.68044 -0.39902 31 10XXZ 0.00000 -1.74411 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 -0.00001 0.00001 -0.37573 33 10YZZ 0.00000 0.00000 0.00001 0.00001 1.21519 34 10YYZ 0.00000 -1.74411 0.00000 0.00000 0.00000 35 10XYZ 1.42838 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.51073 0.00000 0.00000 0.00000 37 2S 0.00000 -25.12414 0.00000 0.00000 0.00000 38 3S 0.00000 -15.46967 0.00000 0.00000 0.00000 39 4S 0.00000 1.41370 0.00000 0.00000 0.00000 40 5PX 0.00000 0.00000 0.00001 -0.00001 0.19654 41 5PY 0.00000 0.00000 -0.00001 -0.00001 -0.63565 42 5PZ 0.00000 0.23488 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 -0.00004 0.00005 -0.03067 44 6PY 0.00000 0.00000 0.00005 0.00004 0.09918 45 6PZ 0.00000 14.24323 0.00000 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 -0.02792 47 7PY 0.00000 0.00000 0.00000 0.00000 0.09032 48 7PZ 0.00000 3.50837 0.00000 0.00000 0.00000 49 8XX 0.00000 0.86001 0.00000 0.00000 0.00000 50 8YY 0.00000 0.86001 0.00000 0.00000 0.00000 51 8ZZ 0.00000 -0.82018 0.00000 0.00000 0.00000 52 8XY -0.21125 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 -0.12162 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.39334 55 9XX 0.00000 1.73367 0.00000 0.00000 0.00000 56 9YY 0.00000 1.73367 0.00000 0.00000 0.00000 57 9ZZ 0.00000 -1.71420 0.00000 0.00000 0.00000 58 9XY -1.63013 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 -0.00001 0.37352 60 9YZ 0.00000 0.00000 -0.00001 0.00000 -1.20806 61 10XXX 0.00000 0.00000 -0.50716 0.64519 0.27587 62 10YYY 0.00000 0.00000 0.64519 0.50716 -0.89224 63 10ZZZ 0.00000 -1.52300 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.68044 -0.86564 0.12337 65 10XXY 0.00000 0.00000 -0.86564 -0.68044 -0.39902 66 10XXZ 0.00000 -1.74411 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00001 -0.00001 -0.37573 68 10YZZ 0.00000 0.00000 -0.00001 -0.00001 1.21519 69 10YYZ 0.00000 -1.74411 0.00000 0.00000 0.00000 70 10XYZ 1.42838 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 6.87689 6.94048 7.16572 7.16572 7.52267 1 1 H 1S 0.00000 0.54024 0.00000 0.00000 0.00000 2 2S 0.00000 -7.69842 0.00000 0.00000 0.00000 3 3S 0.00000 -1.83874 0.00000 0.00000 0.00000 4 4S 0.00000 0.29802 0.00000 0.00000 0.00000 5 5PX -0.63565 0.00000 -1.53536 -2.02576 0.00000 6 5PY -0.19654 0.00000 -2.02576 1.53536 0.00000 7 5PZ 0.00000 -3.20719 0.00000 0.00000 0.00000 8 6PX 0.09919 0.00000 13.32269 17.57802 0.00000 9 6PY 0.03067 0.00000 17.57802 -13.32269 0.00000 10 6PZ 0.00000 13.57532 0.00000 0.00000 0.00000 11 7PX 0.09032 0.00000 1.03478 1.36529 0.00000 12 7PY 0.02792 0.00000 1.36529 -1.03478 0.00000 13 7PZ 0.00000 0.85270 0.00000 0.00000 0.00000 14 8XX 0.00000 0.35082 0.00000 0.00000 0.70492 15 8YY 0.00000 0.35082 0.00000 0.00000 -0.70492 16 8ZZ 0.00000 1.38009 0.00000 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ -0.39334 0.00000 0.81386 1.07381 0.00000 19 8YZ -0.12162 0.00000 1.07381 -0.81386 0.00000 20 9XX 0.00000 0.62546 0.00000 0.00000 -0.26999 21 9YY 0.00000 0.62546 0.00000 0.00000 0.26999 22 9ZZ 0.00000 5.78930 0.00000 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 1.20806 0.00000 3.26927 4.31349 0.00000 25 9YZ 0.37352 0.00000 4.31349 -3.26927 0.00000 26 10XXX -0.89224 0.00000 -3.46562 -4.57255 0.00000 27 10YYY -0.27587 0.00000 -4.57255 3.46562 0.00000 28 10ZZZ 0.00000 -2.40486 0.00000 0.00000 0.00000 29 10XYY -0.39902 0.00000 -1.54987 -2.04491 0.00000 30 10XXY -0.12337 0.00000 -2.04491 1.54987 0.00000 31 10XXZ 0.00000 -2.25993 0.00000 0.00000 -0.34962 32 10XZZ 1.21519 0.00000 -0.16364 -0.21590 0.00000 33 10YZZ 0.37573 0.00000 -0.21590 0.16364 0.00000 34 10YYZ 0.00000 -2.25993 0.00000 0.00000 0.34962 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.54024 0.00000 0.00000 0.00000 37 2S 0.00000 -7.69842 0.00000 0.00000 0.00000 38 3S 0.00000 -1.83874 0.00000 0.00000 0.00000 39 4S 0.00000 0.29802 0.00000 0.00000 0.00000 40 5PX -0.63565 0.00000 1.53536 2.02576 0.00000 41 5PY -0.19654 0.00000 2.02576 -1.53536 0.00000 42 5PZ 0.00000 3.20719 0.00000 0.00000 0.00000 43 6PX 0.09918 0.00000 -13.32269 -17.57802 0.00000 44 6PY 0.03067 0.00000 -17.57802 13.32269 0.00000 45 6PZ 0.00000 -13.57532 0.00000 0.00000 0.00000 46 7PX 0.09032 0.00000 -1.03478 -1.36529 0.00000 47 7PY 0.02792 0.00000 -1.36529 1.03478 0.00000 48 7PZ 0.00000 -0.85270 0.00000 0.00000 0.00000 49 8XX 0.00000 0.35082 0.00000 0.00000 0.70492 50 8YY 0.00000 0.35082 0.00000 0.00000 -0.70492 51 8ZZ 0.00000 1.38009 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.39334 0.00000 0.81386 1.07381 0.00000 54 8YZ 0.12162 0.00000 1.07381 -0.81386 0.00000 55 9XX 0.00000 0.62546 0.00000 0.00000 -0.26999 56 9YY 0.00000 0.62546 0.00000 0.00000 0.26999 57 9ZZ 0.00000 5.78930 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ -1.20806 0.00000 3.26927 4.31349 0.00000 60 9YZ -0.37352 0.00000 4.31349 -3.26927 0.00000 61 10XXX -0.89224 0.00000 3.46562 4.57255 0.00000 62 10YYY -0.27587 0.00000 4.57255 -3.46562 0.00000 63 10ZZZ 0.00000 2.40486 0.00000 0.00000 0.00000 64 10XYY -0.39902 0.00000 1.54987 2.04491 0.00000 65 10XXY -0.12337 0.00000 2.04491 -1.54987 0.00000 66 10XXZ 0.00000 2.25993 0.00000 0.00000 0.34962 67 10XZZ 1.21519 0.00000 0.16364 0.21590 0.00000 68 10YZZ 0.37573 0.00000 0.21590 -0.16364 0.00000 69 10YYZ 0.00000 2.25993 0.00000 0.00000 -0.34962 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 7.52268 8.47894 8.61554 8.76761 8.76761 1 1 H 1S 0.00000 0.51087 -0.18616 0.00000 0.00000 2 2S 0.00000 2.62653 77.89165 0.00000 0.00000 3 3S 0.00000 -0.83894 10.73389 0.00000 0.00000 4 4S 0.00000 0.08278 0.28757 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 -1.13799 -0.52347 6 5PY 0.00000 0.00000 0.00000 0.52347 -1.13799 7 5PZ 0.00000 0.99213 -2.85058 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 5.26847 2.42350 9 6PY 0.00000 0.00000 0.00000 -2.42350 5.26847 10 6PZ 0.00000 -4.10617 50.80186 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 -0.36694 -0.16879 12 7PY 0.00000 0.00000 0.00000 0.16879 -0.36694 13 7PZ 0.00000 -1.22604 4.37297 0.00000 0.00000 14 8XX 0.00000 -0.47666 -0.66769 0.00000 0.00000 15 8YY 0.00000 -0.47666 -0.66769 0.00000 0.00000 16 8ZZ 0.00000 0.29339 2.56890 0.00000 0.00000 17 8XY 0.81397 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.25055 0.11525 19 8YZ 0.00000 0.00000 0.00000 -0.11525 0.25055 20 9XX 0.00000 0.76596 2.41395 0.00000 0.00000 21 9YY 0.00000 0.76596 2.41395 0.00000 0.00000 22 9ZZ 0.00000 -2.12736 9.51018 0.00000 0.00000 23 9XY -0.31176 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.15070 0.06932 25 9YZ 0.00000 0.00000 0.00000 -0.06932 0.15070 26 10XXX 0.00000 0.00000 0.00000 -3.14722 -1.44772 27 10YYY 0.00000 0.00000 0.00000 1.44772 -3.14722 28 10ZZZ 0.00000 0.25739 -9.03244 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 -1.40748 -0.64744 30 10XXY 0.00000 0.00000 0.00000 0.64744 -1.40748 31 10XXZ 0.00000 0.64638 -2.88090 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 -0.89773 -0.41296 33 10YZZ 0.00000 0.00000 0.00000 0.41296 -0.89773 34 10YYZ 0.00000 0.64638 -2.88090 0.00000 0.00000 35 10XYZ -0.40370 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.51087 0.18616 0.00000 0.00000 37 2S 0.00000 2.62652 -77.89165 0.00000 0.00000 38 3S 0.00000 -0.83894 -10.73389 0.00000 0.00000 39 4S 0.00000 0.08278 -0.28757 0.00000 0.00000 40 5PX 0.00000 0.00000 0.00000 -1.13799 -0.52347 41 5PY 0.00000 0.00000 0.00000 0.52347 -1.13799 42 5PZ 0.00000 -0.99213 -2.85058 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 5.26847 2.42350 44 6PY 0.00000 0.00000 0.00000 -2.42350 5.26847 45 6PZ 0.00000 4.10618 50.80186 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 -0.36694 -0.16879 47 7PY 0.00000 0.00000 0.00000 0.16879 -0.36694 48 7PZ 0.00000 1.22604 4.37297 0.00000 0.00000 49 8XX 0.00000 -0.47666 0.66769 0.00000 0.00000 50 8YY 0.00000 -0.47666 0.66769 0.00000 0.00000 51 8ZZ 0.00000 0.29339 -2.56890 0.00000 0.00000 52 8XY 0.81397 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 -0.25055 -0.11525 54 8YZ 0.00000 0.00000 0.00000 0.11525 -0.25055 55 9XX 0.00000 0.76596 -2.41395 0.00000 0.00000 56 9YY 0.00000 0.76596 -2.41395 0.00000 0.00000 57 9ZZ 0.00000 -2.12736 -9.51018 0.00000 0.00000 58 9XY -0.31176 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 -0.15070 -0.06932 60 9YZ 0.00000 0.00000 0.00000 0.06932 -0.15070 61 10XXX 0.00000 0.00000 0.00000 -3.14722 -1.44772 62 10YYY 0.00000 0.00000 0.00000 1.44772 -3.14722 63 10ZZZ 0.00000 -0.25739 -9.03244 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 -1.40748 -0.64744 65 10XXY 0.00000 0.00000 0.00000 0.64744 -1.40748 66 10XXZ 0.00000 -0.64638 -2.88090 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 -0.89773 -0.41296 68 10YZZ 0.00000 0.00000 0.00000 0.41296 -0.89773 69 10YYZ 0.00000 -0.64638 -2.88090 0.00000 0.00000 70 10XYZ 0.40370 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 9.29661 9.78235 9.78235 10.37279 10.37279 1 1 H 1S -0.20357 0.00000 0.00000 0.00000 0.00000 2 2S -2.75782 0.00000 0.00000 0.00000 0.00000 3 3S 0.98585 0.00000 0.00000 0.00000 0.00000 4 4S -0.15519 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 -2.85161 2.57562 -0.39005 -0.82491 6 5PY 0.00000 -2.57562 -2.85161 -0.82491 0.39005 7 5PZ -3.51913 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 13.25422 -11.97142 -0.58519 -1.23759 9 6PY 0.00000 11.97142 13.25422 -1.23759 0.58519 10 6PZ 15.97896 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 -0.51236 0.46277 0.04790 0.10131 12 7PY 0.00000 -0.46277 -0.51236 0.10131 -0.04790 13 7PZ -0.00210 0.00000 0.00000 0.00000 0.00000 14 8XX 0.15343 0.00000 0.00000 0.00000 0.00000 15 8YY 0.15343 0.00000 0.00000 0.00000 0.00000 16 8ZZ -0.47250 0.00000 0.00000 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 -0.25670 0.23186 0.27586 0.58340 19 8YZ 0.00000 -0.23186 -0.25670 0.58340 -0.27586 20 9XX -0.75571 0.00000 0.00000 0.00000 0.00000 21 9YY -0.75571 0.00000 0.00000 0.00000 0.00000 22 9ZZ 2.47211 0.00000 0.00000 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 1.16829 -1.05522 0.20957 0.44320 25 9YZ 0.00000 1.05522 1.16829 0.44320 -0.20957 26 10XXX 0.00000 -5.68889 5.13829 0.11392 0.24092 27 10YYY 0.00000 -5.13829 -5.68889 0.24092 -0.11392 28 10ZZZ -6.20868 0.00000 0.00000 0.00000 0.00000 29 10XYY 0.00000 -2.54415 2.29791 0.05095 0.10774 30 10XXY 0.00000 -2.29791 -2.54415 0.10774 -0.05095 31 10XXZ -3.23180 0.00000 0.00000 0.00000 0.00000 32 10XZZ 0.00000 -2.31587 2.09173 0.70832 1.49800 33 10YZZ 0.00000 -2.09173 -2.31587 1.49800 -0.70832 34 10YYZ -3.23180 0.00000 0.00000 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S -0.20357 0.00000 0.00000 0.00000 0.00000 37 2S -2.75782 0.00000 0.00000 0.00000 0.00000 38 3S 0.98585 0.00000 0.00000 0.00000 0.00000 39 4S -0.15519 0.00000 0.00000 0.00000 0.00000 40 5PX 0.00000 2.85161 -2.57562 -0.39005 -0.82491 41 5PY 0.00000 2.57562 2.85161 -0.82491 0.39005 42 5PZ 3.51913 0.00000 0.00000 0.00000 0.00000 43 6PX 0.00000 -13.25422 11.97142 -0.58519 -1.23759 44 6PY 0.00000 -11.97142 -13.25422 -1.23759 0.58519 45 6PZ -15.97896 0.00000 0.00000 0.00000 0.00000 46 7PX 0.00000 0.51236 -0.46277 0.04790 0.10131 47 7PY 0.00000 0.46277 0.51236 0.10131 -0.04790 48 7PZ 0.00210 0.00000 0.00000 0.00000 0.00000 49 8XX 0.15343 0.00000 0.00000 0.00000 0.00000 50 8YY 0.15343 0.00000 0.00000 0.00000 0.00000 51 8ZZ -0.47250 0.00000 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 -0.25670 0.23186 -0.27586 -0.58340 54 8YZ 0.00000 -0.23186 -0.25670 -0.58340 0.27586 55 9XX -0.75571 0.00000 0.00000 0.00000 0.00000 56 9YY -0.75571 0.00000 0.00000 0.00000 0.00000 57 9ZZ 2.47211 0.00000 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 1.16829 -1.05522 -0.20957 -0.44320 60 9YZ 0.00000 1.05522 1.16829 -0.44320 0.20957 61 10XXX 0.00000 5.68889 -5.13829 0.11392 0.24092 62 10YYY 0.00000 5.13829 5.68889 0.24092 -0.11392 63 10ZZZ 6.20868 0.00000 0.00000 0.00000 0.00000 64 10XYY 0.00000 2.54415 -2.29791 0.05095 0.10774 65 10XXY 0.00000 2.29791 2.54415 0.10774 -0.05095 66 10XXZ 3.23180 0.00000 0.00000 0.00000 0.00000 67 10XZZ 0.00000 2.31587 -2.09173 0.70832 1.49800 68 10YZZ 0.00000 2.09173 2.31587 1.49800 -0.70832 69 10YYZ 3.23180 0.00000 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 V V V V V Eigenvalues -- 10.92008 10.98650 10.98652 13.17239 13.40502 1 1 H 1S 0.00513 0.00000 0.00000 -0.40056 -0.61775 2 2S 21.25748 0.00000 0.00000 52.34579 7.91840 3 3S 20.73310 0.00000 0.00000 15.67725 2.07212 4 4S -0.30665 0.00000 0.00000 -0.98203 -0.29273 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 3.18973 0.00000 0.00000 1.05351 0.36280 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -3.42607 0.00000 0.00000 26.89817 -2.63319 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 6.26025 0.00000 0.00000 4.10944 -0.28266 14 8XX -0.62662 1.46808 0.00000 -2.65485 -1.57116 15 8YY -0.62662 -1.46808 0.00000 -2.65485 -1.57116 16 8ZZ 0.68671 0.00000 0.00000 0.77114 -3.33214 17 8XY 0.00000 0.00000 1.69519 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX -1.45214 0.59591 0.00000 -1.33958 -1.40378 21 9YY -1.45214 -0.59591 0.00000 -1.33958 -1.40378 22 9ZZ 1.47345 0.00000 0.00000 3.62568 -2.94574 23 9XY 0.00000 0.00000 0.68809 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 6.93739 0.00000 0.00000 -3.16125 -0.63416 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 2.55428 1.20670 0.00000 -1.77523 0.34176 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 2.55428 -1.20670 0.00000 -1.77523 0.34176 35 10XYZ 0.00000 0.00000 1.39337 0.00000 0.00000 36 2 H 1S -0.00513 0.00000 0.00000 0.40056 -0.61775 37 2S -21.25748 0.00000 0.00000 -52.34579 7.91840 38 3S -20.73310 0.00000 0.00000 -15.67725 2.07212 39 4S 0.30665 0.00000 0.00000 0.98203 -0.29273 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 3.18973 0.00000 0.00000 1.05351 -0.36280 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ -3.42607 0.00000 0.00000 26.89817 2.63319 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 6.26025 0.00000 0.00000 4.10944 0.28266 49 8XX 0.62662 -1.46808 0.00000 2.65485 -1.57116 50 8YY 0.62662 1.46808 0.00000 2.65485 -1.57116 51 8ZZ -0.68671 0.00000 0.00000 -0.77114 -3.33214 52 8XY 0.00000 0.00000 -1.69519 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 1.45214 -0.59591 0.00000 1.33958 -1.40378 56 9YY 1.45214 0.59591 0.00000 1.33958 -1.40378 57 9ZZ -1.47345 0.00000 0.00000 -3.62568 -2.94574 58 9XY 0.00000 0.00000 -0.68809 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 6.93739 0.00000 0.00000 -3.16125 0.63416 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 2.55428 1.20670 0.00000 -1.77523 -0.34176 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 2.55428 -1.20670 0.00000 -1.77523 -0.34176 70 10XYZ 0.00000 0.00000 1.39337 0.00000 0.00000 66 67 68 69 70 V V V V V Eigenvalues -- 14.78448 14.78448 17.94701 26.98934 33.80013 1 1 H 1S 0.00000 0.00000 0.59442 -5.16169 -6.19595 2 2S 0.00000 0.00000 127.57874 9.22683 8.19409 3 3S 0.00000 0.00000 13.36659 2.71008 0.41335 4 4S 0.00000 0.00000 1.94394 -0.32148 -1.07042 5 5PX 2.72851 2.03417 0.00000 0.00000 0.00000 6 5PY -2.03417 2.72851 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 -22.02825 0.67582 -2.62427 8 6PX 2.80639 2.09223 0.00000 0.00000 0.00000 9 6PY -2.09223 2.80639 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 124.52192 -1.06539 -0.67242 11 7PX 0.95808 0.71427 0.00000 0.00000 0.00000 12 7PY -0.71427 0.95808 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 7.98584 1.04580 -1.21098 14 8XX 0.00000 0.00000 -1.16408 -3.31878 -3.03883 15 8YY 0.00000 0.00000 -1.16408 -3.31878 -3.03883 16 8ZZ 0.00000 0.00000 1.60038 -1.80335 -4.88082 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 2.84577 2.12159 0.00000 0.00000 0.00000 19 8YZ -2.12159 2.84577 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00000 10.41763 -2.42023 -2.57979 21 9YY 0.00000 0.00000 10.41763 -2.42023 -2.57979 22 9ZZ 0.00000 0.00000 25.07980 -0.88521 -2.95568 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 1.74737 1.30271 0.00000 0.00000 0.00000 25 9YZ -1.30271 1.74737 0.00000 0.00000 0.00000 26 10XXX 0.48016 0.35797 0.00000 0.00000 0.00000 27 10YYY -0.35797 0.48016 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 -33.39136 2.21776 -0.46935 29 10XYY 0.21473 0.16009 0.00000 0.00000 0.00000 30 10XXY -0.16009 0.21473 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 -15.97061 0.34411 0.26694 32 10XZZ 1.70989 1.27477 0.00000 0.00000 0.00000 33 10YZZ -1.27477 1.70989 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00000 -15.97061 0.34411 0.26694 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.00000 -0.59442 -5.16169 6.19595 37 2S 0.00000 0.00000-127.57874 9.22683 -8.19409 38 3S 0.00000 0.00000 -13.36659 2.71008 -0.41335 39 4S 0.00000 0.00000 -1.94394 -0.32148 1.07042 40 5PX -2.72851 -2.03417 0.00000 0.00000 0.00000 41 5PY 2.03417 -2.72851 0.00000 0.00000 0.00000 42 5PZ 0.00000 0.00000 -22.02825 -0.67582 -2.62427 43 6PX -2.80639 -2.09223 0.00000 0.00000 0.00000 44 6PY 2.09223 -2.80639 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00000 124.52192 1.06539 -0.67242 46 7PX -0.95808 -0.71427 0.00000 0.00000 0.00000 47 7PY 0.71427 -0.95808 0.00000 0.00000 0.00000 48 7PZ 0.00000 0.00000 7.98584 -1.04580 -1.21098 49 8XX 0.00000 0.00000 1.16408 -3.31878 3.03883 50 8YY 0.00000 0.00000 1.16408 -3.31878 3.03883 51 8ZZ 0.00000 0.00000 -1.60038 -1.80335 4.88082 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 2.84577 2.12159 0.00000 0.00000 0.00000 54 8YZ -2.12159 2.84577 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 -10.41763 -2.42023 2.57979 56 9YY 0.00000 0.00000 -10.41763 -2.42023 2.57979 57 9ZZ 0.00000 0.00000 -25.07980 -0.88521 2.95568 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 1.74737 1.30271 0.00000 0.00000 0.00000 60 9YZ -1.30271 1.74737 0.00000 0.00000 0.00000 61 10XXX -0.48016 -0.35797 0.00000 0.00000 0.00000 62 10YYY 0.35797 -0.48016 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 -33.39136 -2.21776 -0.46935 64 10XYY -0.21473 -0.16009 0.00000 0.00000 0.00000 65 10XXY 0.16009 -0.21473 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 -15.97061 -0.34411 0.26694 67 10XZZ -1.70989 -1.27477 0.00000 0.00000 0.00000 68 10YZZ 1.27477 -1.70989 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 -15.97061 -0.34411 0.26694 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 H 1S 0.00891 2 2S 0.01955 0.04290 3 3S 0.02156 0.04731 0.05216 4 4S 0.00702 0.01540 0.01698 0.00553 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00132 0.00291 0.00321 0.00104 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00155 -0.00341 -0.00376 -0.00122 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00056 0.00123 0.00135 0.00044 0.00000 14 8XX 0.00007 0.00015 0.00017 0.00005 0.00000 15 8YY 0.00007 0.00015 0.00017 0.00005 0.00000 16 8ZZ 0.00035 0.00077 0.00085 0.00028 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00020 0.00043 0.00048 0.00015 0.00000 21 9YY 0.00020 0.00043 0.00048 0.00015 0.00000 22 9ZZ -0.00061 -0.00135 -0.00148 -0.00048 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00075 0.00165 0.00182 0.00059 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00034 0.00075 0.00083 0.00027 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00034 0.00075 0.00083 0.00027 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00891 0.01955 0.02156 0.00702 0.00000 37 2S 0.01955 0.04290 0.04731 0.01540 0.00000 38 3S 0.02156 0.04731 0.05216 0.01698 0.00000 39 4S 0.00702 0.01540 0.01698 0.00553 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ -0.00132 -0.00291 -0.00321 -0.00104 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00155 0.00341 0.00376 0.00122 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ -0.00056 -0.00123 -0.00135 -0.00044 0.00000 49 8XX 0.00007 0.00015 0.00017 0.00005 0.00000 50 8YY 0.00007 0.00015 0.00017 0.00005 0.00000 51 8ZZ 0.00035 0.00077 0.00085 0.00028 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00020 0.00043 0.00048 0.00015 0.00000 56 9YY 0.00020 0.00043 0.00048 0.00015 0.00000 57 9ZZ -0.00061 -0.00135 -0.00148 -0.00048 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00075 -0.00165 -0.00182 -0.00059 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00034 -0.00075 -0.00083 -0.00027 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00034 -0.00075 -0.00083 -0.00027 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.00020 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 -0.00023 0.00000 0.00000 0.00027 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00008 0.00000 0.00000 -0.00010 14 8XX 0.00000 0.00001 0.00000 0.00000 -0.00001 15 8YY 0.00000 0.00001 0.00000 0.00000 -0.00001 16 8ZZ 0.00000 0.00005 0.00000 0.00000 -0.00006 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00003 0.00000 0.00000 -0.00003 21 9YY 0.00000 0.00003 0.00000 0.00000 -0.00003 22 9ZZ 0.00000 -0.00009 0.00000 0.00000 0.00011 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00011 0.00000 0.00000 -0.00013 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00005 0.00000 0.00000 -0.00006 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00005 0.00000 0.00000 -0.00006 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.00132 0.00000 0.00000 -0.00155 37 2S 0.00000 0.00291 0.00000 0.00000 -0.00341 38 3S 0.00000 0.00321 0.00000 0.00000 -0.00376 39 4S 0.00000 0.00104 0.00000 0.00000 -0.00122 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 -0.00020 0.00000 0.00000 0.00023 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00023 0.00000 0.00000 -0.00027 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00000 -0.00008 0.00000 0.00000 0.00010 49 8XX 0.00000 0.00001 0.00000 0.00000 -0.00001 50 8YY 0.00000 0.00001 0.00000 0.00000 -0.00001 51 8ZZ 0.00000 0.00005 0.00000 0.00000 -0.00006 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00003 0.00000 0.00000 -0.00003 56 9YY 0.00000 0.00003 0.00000 0.00000 -0.00003 57 9ZZ 0.00000 -0.00009 0.00000 0.00000 0.00011 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 -0.00011 0.00000 0.00000 0.00013 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 -0.00005 0.00000 0.00000 0.00006 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 -0.00005 0.00000 0.00000 0.00006 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00004 14 8XX 0.00000 0.00000 0.00000 0.00000 15 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 16 8ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00000 0.00001 0.00000 0.00000 21 9YY 0.00000 0.00000 0.00001 0.00000 0.00000 22 9ZZ 0.00000 0.00000 -0.00004 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00005 0.00001 0.00001 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00002 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00000 0.00002 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.00000 0.00056 0.00007 0.00007 37 2S 0.00000 0.00000 0.00123 0.00015 0.00015 38 3S 0.00000 0.00000 0.00135 0.00017 0.00017 39 4S 0.00000 0.00000 0.00044 0.00005 0.00005 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 0.00000 -0.00008 -0.00001 -0.00001 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00000 0.00010 0.00001 0.00001 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00001 0.00000 0.00000 56 9YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 9ZZ 0.00000 0.00000 -0.00004 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 -0.00005 -0.00001 -0.00001 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 -0.00002 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 -0.00002 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8ZZ 0.00001 17 8XY 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00001 0.00000 0.00000 0.00000 0.00000 21 9YY 0.00001 0.00000 0.00000 0.00000 0.00000 22 9ZZ -0.00002 0.00000 0.00000 0.00000 -0.00001 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00003 0.00000 0.00000 0.00000 0.00002 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00001 0.00000 0.00000 0.00000 0.00001 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00001 0.00000 0.00000 0.00000 0.00001 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00035 0.00000 0.00000 0.00000 0.00020 37 2S 0.00077 0.00000 0.00000 0.00000 0.00043 38 3S 0.00085 0.00000 0.00000 0.00000 0.00048 39 4S 0.00028 0.00000 0.00000 0.00000 0.00015 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ -0.00005 0.00000 0.00000 0.00000 -0.00003 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00006 0.00000 0.00000 0.00000 0.00003 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ -0.00002 0.00000 0.00000 0.00000 -0.00001 49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00001 0.00000 0.00000 0.00000 0.00001 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00001 0.00000 0.00000 0.00000 0.00000 56 9YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 9ZZ -0.00002 0.00000 0.00000 0.00000 -0.00001 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00003 0.00000 0.00000 0.00000 -0.00002 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00001 0.00000 0.00000 0.00000 -0.00001 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00000 0.00000 0.00000 -0.00001 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9YY 0.00000 22 9ZZ -0.00001 0.00004 23 9XY 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00002 -0.00005 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00001 -0.00002 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00001 -0.00002 0.00000 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00020 -0.00061 0.00000 0.00000 0.00000 37 2S 0.00043 -0.00135 0.00000 0.00000 0.00000 38 3S 0.00048 -0.00148 0.00000 0.00000 0.00000 39 4S 0.00015 -0.00048 0.00000 0.00000 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ -0.00003 0.00009 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00003 -0.00011 0.00000 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ -0.00001 0.00004 0.00000 0.00000 0.00000 49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00001 -0.00002 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 -0.00001 0.00000 0.00000 0.00000 56 9YY 0.00000 -0.00001 0.00000 0.00000 0.00000 57 9ZZ -0.00001 0.00004 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00002 0.00005 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00001 0.00002 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00002 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10XXX 0.00000 27 10YYY 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00006 29 10XYY 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00003 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00000 0.00003 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.00000 0.00075 0.00000 0.00000 37 2S 0.00000 0.00000 0.00165 0.00000 0.00000 38 3S 0.00000 0.00000 0.00182 0.00000 0.00000 39 4S 0.00000 0.00000 0.00059 0.00000 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 0.00000 -0.00011 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00000 0.00013 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 49 8XX 0.00000 0.00000 0.00001 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00001 0.00000 0.00000 51 8ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00002 0.00000 0.00000 56 9YY 0.00000 0.00000 0.00002 0.00000 0.00000 57 9ZZ 0.00000 0.00000 -0.00005 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 -0.00006 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 -0.00003 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 -0.00003 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10XXZ 0.00001 32 10XZZ 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 34 10YYZ 0.00001 0.00000 0.00000 0.00001 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00034 0.00000 0.00000 0.00034 0.00000 37 2S 0.00075 0.00000 0.00000 0.00075 0.00000 38 3S 0.00083 0.00000 0.00000 0.00083 0.00000 39 4S 0.00027 0.00000 0.00000 0.00027 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ -0.00005 0.00000 0.00000 -0.00005 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00006 0.00000 0.00000 0.00006 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ -0.00002 0.00000 0.00000 -0.00002 0.00000 49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00001 0.00000 0.00000 0.00001 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00001 0.00000 0.00000 0.00001 0.00000 56 9YY 0.00001 0.00000 0.00000 0.00001 0.00000 57 9ZZ -0.00002 0.00000 0.00000 -0.00002 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00003 0.00000 0.00000 -0.00003 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00001 0.00000 0.00000 -0.00001 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00000 0.00000 -0.00001 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2 H 1S 0.00891 37 2S 0.01955 0.04290 38 3S 0.02156 0.04731 0.05216 39 4S 0.00702 0.01540 0.01698 0.00553 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ -0.00132 -0.00291 -0.00321 -0.00104 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00155 0.00341 0.00376 0.00122 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ -0.00056 -0.00123 -0.00135 -0.00044 0.00000 49 8XX 0.00007 0.00015 0.00017 0.00005 0.00000 50 8YY 0.00007 0.00015 0.00017 0.00005 0.00000 51 8ZZ 0.00035 0.00077 0.00085 0.00028 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00020 0.00043 0.00048 0.00015 0.00000 56 9YY 0.00020 0.00043 0.00048 0.00015 0.00000 57 9ZZ -0.00061 -0.00135 -0.00148 -0.00048 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00075 -0.00165 -0.00182 -0.00059 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00034 -0.00075 -0.00083 -0.00027 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00034 -0.00075 -0.00083 -0.00027 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5PY 0.00000 42 5PZ 0.00000 0.00020 43 6PX 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 -0.00023 0.00000 0.00000 0.00027 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00000 0.00008 0.00000 0.00000 -0.00010 49 8XX 0.00000 -0.00001 0.00000 0.00000 0.00001 50 8YY 0.00000 -0.00001 0.00000 0.00000 0.00001 51 8ZZ 0.00000 -0.00005 0.00000 0.00000 0.00006 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 -0.00003 0.00000 0.00000 0.00003 56 9YY 0.00000 -0.00003 0.00000 0.00000 0.00003 57 9ZZ 0.00000 0.00009 0.00000 0.00000 -0.00011 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00011 0.00000 0.00000 -0.00013 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00005 0.00000 0.00000 -0.00006 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00005 0.00000 0.00000 -0.00006 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 7PX 0.00000 47 7PY 0.00000 0.00000 48 7PZ 0.00000 0.00000 0.00004 49 8XX 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 -0.00001 0.00000 0.00000 56 9YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 9ZZ 0.00000 0.00000 0.00004 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00005 -0.00001 -0.00001 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00002 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00002 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 8ZZ 0.00001 52 8XY 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00001 0.00000 0.00000 0.00000 0.00000 56 9YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 9ZZ -0.00002 0.00000 0.00000 0.00000 -0.00001 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00003 0.00000 0.00000 0.00000 -0.00002 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00001 0.00000 0.00000 0.00000 -0.00001 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00000 0.00000 0.00000 -0.00001 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 9YY 0.00000 57 9ZZ -0.00001 0.00004 58 9XY 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00002 0.00005 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00001 0.00002 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00002 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 10XXX 0.00000 62 10YYY 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00006 64 10XYY 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00003 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00003 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 10XXZ 0.00001 67 10XZZ 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 69 10YYZ 0.00001 0.00000 0.00000 0.00001 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 H 1S 0.00891 2 2S 0.01955 0.04290 3 3S 0.02156 0.04731 0.05216 4 4S 0.00702 0.01540 0.01698 0.00553 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00132 0.00291 0.00321 0.00104 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00155 -0.00341 -0.00376 -0.00122 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00056 0.00123 0.00135 0.00044 0.00000 14 8XX 0.00007 0.00015 0.00017 0.00005 0.00000 15 8YY 0.00007 0.00015 0.00017 0.00005 0.00000 16 8ZZ 0.00035 0.00077 0.00085 0.00028 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00020 0.00043 0.00048 0.00015 0.00000 21 9YY 0.00020 0.00043 0.00048 0.00015 0.00000 22 9ZZ -0.00061 -0.00135 -0.00148 -0.00048 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00075 0.00165 0.00182 0.00059 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00034 0.00075 0.00083 0.00027 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00034 0.00075 0.00083 0.00027 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00891 0.01955 0.02156 0.00702 0.00000 37 2S 0.01955 0.04290 0.04731 0.01540 0.00000 38 3S 0.02156 0.04731 0.05216 0.01698 0.00000 39 4S 0.00702 0.01540 0.01698 0.00553 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ -0.00132 -0.00291 -0.00321 -0.00104 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00155 0.00341 0.00376 0.00122 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ -0.00056 -0.00123 -0.00135 -0.00044 0.00000 49 8XX 0.00007 0.00015 0.00017 0.00005 0.00000 50 8YY 0.00007 0.00015 0.00017 0.00005 0.00000 51 8ZZ 0.00035 0.00077 0.00085 0.00028 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00020 0.00043 0.00048 0.00015 0.00000 56 9YY 0.00020 0.00043 0.00048 0.00015 0.00000 57 9ZZ -0.00061 -0.00135 -0.00148 -0.00048 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00075 -0.00165 -0.00182 -0.00059 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00034 -0.00075 -0.00083 -0.00027 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00034 -0.00075 -0.00083 -0.00027 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.00020 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 -0.00023 0.00000 0.00000 0.00027 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00008 0.00000 0.00000 -0.00010 14 8XX 0.00000 0.00001 0.00000 0.00000 -0.00001 15 8YY 0.00000 0.00001 0.00000 0.00000 -0.00001 16 8ZZ 0.00000 0.00005 0.00000 0.00000 -0.00006 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00003 0.00000 0.00000 -0.00003 21 9YY 0.00000 0.00003 0.00000 0.00000 -0.00003 22 9ZZ 0.00000 -0.00009 0.00000 0.00000 0.00011 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00011 0.00000 0.00000 -0.00013 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00005 0.00000 0.00000 -0.00006 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00005 0.00000 0.00000 -0.00006 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.00132 0.00000 0.00000 -0.00155 37 2S 0.00000 0.00291 0.00000 0.00000 -0.00341 38 3S 0.00000 0.00321 0.00000 0.00000 -0.00376 39 4S 0.00000 0.00104 0.00000 0.00000 -0.00122 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 -0.00020 0.00000 0.00000 0.00023 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00023 0.00000 0.00000 -0.00027 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00000 -0.00008 0.00000 0.00000 0.00010 49 8XX 0.00000 0.00001 0.00000 0.00000 -0.00001 50 8YY 0.00000 0.00001 0.00000 0.00000 -0.00001 51 8ZZ 0.00000 0.00005 0.00000 0.00000 -0.00006 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00003 0.00000 0.00000 -0.00003 56 9YY 0.00000 0.00003 0.00000 0.00000 -0.00003 57 9ZZ 0.00000 -0.00009 0.00000 0.00000 0.00011 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 -0.00011 0.00000 0.00000 0.00013 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 -0.00005 0.00000 0.00000 0.00006 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 -0.00005 0.00000 0.00000 0.00006 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00004 14 8XX 0.00000 0.00000 0.00000 0.00000 15 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 16 8ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00000 0.00001 0.00000 0.00000 21 9YY 0.00000 0.00000 0.00001 0.00000 0.00000 22 9ZZ 0.00000 0.00000 -0.00004 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00005 0.00001 0.00001 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00002 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00000 0.00002 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.00000 0.00056 0.00007 0.00007 37 2S 0.00000 0.00000 0.00123 0.00015 0.00015 38 3S 0.00000 0.00000 0.00135 0.00017 0.00017 39 4S 0.00000 0.00000 0.00044 0.00005 0.00005 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 0.00000 -0.00008 -0.00001 -0.00001 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00000 0.00010 0.00001 0.00001 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00001 0.00000 0.00000 56 9YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 9ZZ 0.00000 0.00000 -0.00004 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 -0.00005 -0.00001 -0.00001 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 -0.00002 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 -0.00002 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8ZZ 0.00001 17 8XY 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00001 0.00000 0.00000 0.00000 0.00000 21 9YY 0.00001 0.00000 0.00000 0.00000 0.00000 22 9ZZ -0.00002 0.00000 0.00000 0.00000 -0.00001 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00003 0.00000 0.00000 0.00000 0.00002 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00001 0.00000 0.00000 0.00000 0.00001 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00001 0.00000 0.00000 0.00000 0.00001 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00035 0.00000 0.00000 0.00000 0.00020 37 2S 0.00077 0.00000 0.00000 0.00000 0.00043 38 3S 0.00085 0.00000 0.00000 0.00000 0.00048 39 4S 0.00028 0.00000 0.00000 0.00000 0.00015 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ -0.00005 0.00000 0.00000 0.00000 -0.00003 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00006 0.00000 0.00000 0.00000 0.00003 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ -0.00002 0.00000 0.00000 0.00000 -0.00001 49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00001 0.00000 0.00000 0.00000 0.00001 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00001 0.00000 0.00000 0.00000 0.00000 56 9YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 9ZZ -0.00002 0.00000 0.00000 0.00000 -0.00001 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00003 0.00000 0.00000 0.00000 -0.00002 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00001 0.00000 0.00000 0.00000 -0.00001 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00000 0.00000 0.00000 -0.00001 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9YY 0.00000 22 9ZZ -0.00001 0.00004 23 9XY 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00002 -0.00005 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00001 -0.00002 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00001 -0.00002 0.00000 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00020 -0.00061 0.00000 0.00000 0.00000 37 2S 0.00043 -0.00135 0.00000 0.00000 0.00000 38 3S 0.00048 -0.00148 0.00000 0.00000 0.00000 39 4S 0.00015 -0.00048 0.00000 0.00000 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ -0.00003 0.00009 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00003 -0.00011 0.00000 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ -0.00001 0.00004 0.00000 0.00000 0.00000 49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00001 -0.00002 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 -0.00001 0.00000 0.00000 0.00000 56 9YY 0.00000 -0.00001 0.00000 0.00000 0.00000 57 9ZZ -0.00001 0.00004 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00002 0.00005 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00001 0.00002 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00002 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10XXX 0.00000 27 10YYY 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00006 29 10XYY 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00003 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00000 0.00003 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.00000 0.00075 0.00000 0.00000 37 2S 0.00000 0.00000 0.00165 0.00000 0.00000 38 3S 0.00000 0.00000 0.00182 0.00000 0.00000 39 4S 0.00000 0.00000 0.00059 0.00000 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 0.00000 -0.00011 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00000 0.00013 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 49 8XX 0.00000 0.00000 0.00001 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00001 0.00000 0.00000 51 8ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00002 0.00000 0.00000 56 9YY 0.00000 0.00000 0.00002 0.00000 0.00000 57 9ZZ 0.00000 0.00000 -0.00005 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 -0.00006 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 -0.00003 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 -0.00003 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10XXZ 0.00001 32 10XZZ 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 34 10YYZ 0.00001 0.00000 0.00000 0.00001 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00034 0.00000 0.00000 0.00034 0.00000 37 2S 0.00075 0.00000 0.00000 0.00075 0.00000 38 3S 0.00083 0.00000 0.00000 0.00083 0.00000 39 4S 0.00027 0.00000 0.00000 0.00027 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ -0.00005 0.00000 0.00000 -0.00005 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00006 0.00000 0.00000 0.00006 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ -0.00002 0.00000 0.00000 -0.00002 0.00000 49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00001 0.00000 0.00000 0.00001 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00001 0.00000 0.00000 0.00001 0.00000 56 9YY 0.00001 0.00000 0.00000 0.00001 0.00000 57 9ZZ -0.00002 0.00000 0.00000 -0.00002 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00003 0.00000 0.00000 -0.00003 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00001 0.00000 0.00000 -0.00001 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00000 0.00000 -0.00001 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2 H 1S 0.00891 37 2S 0.01955 0.04290 38 3S 0.02156 0.04731 0.05216 39 4S 0.00702 0.01540 0.01698 0.00553 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ -0.00132 -0.00291 -0.00321 -0.00104 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00155 0.00341 0.00376 0.00122 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ -0.00056 -0.00123 -0.00135 -0.00044 0.00000 49 8XX 0.00007 0.00015 0.00017 0.00005 0.00000 50 8YY 0.00007 0.00015 0.00017 0.00005 0.00000 51 8ZZ 0.00035 0.00077 0.00085 0.00028 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00020 0.00043 0.00048 0.00015 0.00000 56 9YY 0.00020 0.00043 0.00048 0.00015 0.00000 57 9ZZ -0.00061 -0.00135 -0.00148 -0.00048 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00075 -0.00165 -0.00182 -0.00059 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00034 -0.00075 -0.00083 -0.00027 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00034 -0.00075 -0.00083 -0.00027 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5PY 0.00000 42 5PZ 0.00000 0.00020 43 6PX 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 -0.00023 0.00000 0.00000 0.00027 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00000 0.00008 0.00000 0.00000 -0.00010 49 8XX 0.00000 -0.00001 0.00000 0.00000 0.00001 50 8YY 0.00000 -0.00001 0.00000 0.00000 0.00001 51 8ZZ 0.00000 -0.00005 0.00000 0.00000 0.00006 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 -0.00003 0.00000 0.00000 0.00003 56 9YY 0.00000 -0.00003 0.00000 0.00000 0.00003 57 9ZZ 0.00000 0.00009 0.00000 0.00000 -0.00011 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00011 0.00000 0.00000 -0.00013 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00005 0.00000 0.00000 -0.00006 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00005 0.00000 0.00000 -0.00006 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 7PX 0.00000 47 7PY 0.00000 0.00000 48 7PZ 0.00000 0.00000 0.00004 49 8XX 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 -0.00001 0.00000 0.00000 56 9YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 9ZZ 0.00000 0.00000 0.00004 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00005 -0.00001 -0.00001 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00002 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00002 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 8ZZ 0.00001 52 8XY 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00001 0.00000 0.00000 0.00000 0.00000 56 9YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 9ZZ -0.00002 0.00000 0.00000 0.00000 -0.00001 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00003 0.00000 0.00000 0.00000 -0.00002 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00001 0.00000 0.00000 0.00000 -0.00001 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00000 0.00000 0.00000 -0.00001 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 9YY 0.00000 57 9ZZ -0.00001 0.00004 58 9XY 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00002 0.00005 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ -0.00001 0.00002 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ -0.00001 0.00002 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 10XXX 0.00000 62 10YYY 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00006 64 10XYY 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00003 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00003 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 10XXZ 0.00001 67 10XZZ 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 69 10YYZ 0.00001 0.00000 0.00000 0.00001 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.01782 2 2S 0.02785 0.08581 3 3S 0.01655 0.07539 0.10431 4 4S 0.00264 0.01443 0.02781 0.01105 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8XX 0.00006 0.00022 0.00017 0.00003 0.00000 15 8YY 0.00006 0.00022 0.00017 0.00003 0.00000 16 8ZZ 0.00030 0.00109 0.00087 0.00016 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00005 0.00045 0.00067 0.00016 0.00000 21 9YY 0.00005 0.00045 0.00067 0.00016 0.00000 22 9ZZ -0.00017 -0.00140 -0.00210 -0.00051 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00427 0.01584 0.01338 0.00245 0.00000 37 2S 0.01584 0.06010 0.06335 0.01343 0.00000 38 3S 0.01338 0.06335 0.09296 0.02620 0.00000 39 4S 0.00245 0.01343 0.02620 0.01062 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00129 0.00207 0.00071 0.00005 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ -0.00170 -0.00399 -0.00201 -0.00017 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00034 0.00126 0.00114 0.00016 0.00000 49 8XX 0.00002 0.00013 0.00014 0.00003 0.00000 50 8YY 0.00002 0.00013 0.00014 0.00003 0.00000 51 8ZZ 0.00044 0.00091 0.00075 0.00014 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00003 0.00033 0.00057 0.00015 0.00000 56 9YY 0.00003 0.00033 0.00057 0.00015 0.00000 57 9ZZ -0.00056 -0.00180 -0.00201 -0.00049 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00094 0.00186 0.00087 0.00007 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00014 0.00054 0.00029 0.00002 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00014 0.00054 0.00029 0.00002 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.00039 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 -0.00034 0.00000 0.00000 0.00054 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00005 0.00000 0.00000 -0.00014 14 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 15 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00000 0.00000 0.00000 0.00000 21 9YY 0.00000 0.00000 0.00000 0.00000 0.00000 22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00012 0.00000 0.00000 -0.00023 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00004 0.00000 0.00000 -0.00008 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00004 0.00000 0.00000 -0.00008 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.00129 0.00000 0.00000 -0.00170 37 2S 0.00000 0.00207 0.00000 0.00000 -0.00399 38 3S 0.00000 0.00071 0.00000 0.00000 -0.00201 39 4S 0.00000 0.00005 0.00000 0.00000 -0.00017 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 0.00015 0.00000 0.00000 -0.00002 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 -0.00002 0.00000 0.00000 -0.00009 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00000 -0.00002 0.00000 0.00000 0.00007 49 8XX 0.00000 0.00001 0.00000 0.00000 -0.00001 50 8YY 0.00000 0.00001 0.00000 0.00000 -0.00001 51 8ZZ 0.00000 0.00003 0.00000 0.00000 -0.00004 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00000 0.00000 -0.00002 56 9YY 0.00000 0.00000 0.00000 0.00000 -0.00002 57 9ZZ 0.00000 0.00004 0.00000 0.00000 -0.00004 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 -0.00004 0.00000 0.00000 0.00007 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00001 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00007 14 8XX 0.00000 0.00000 0.00000 0.00000 15 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00000 0.00000 0.00000 0.00000 21 9YY 0.00000 0.00000 0.00000 0.00000 0.00000 22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00006 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00002 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00000 0.00002 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.00000 0.00034 0.00002 0.00002 37 2S 0.00000 0.00000 0.00126 0.00013 0.00013 38 3S 0.00000 0.00000 0.00114 0.00014 0.00014 39 4S 0.00000 0.00000 0.00016 0.00003 0.00003 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00000 0.00007 -0.00001 -0.00001 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00001 0.00000 0.00000 56 9YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 9ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 -0.00003 0.00001 0.00001 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 -0.00001 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 -0.00001 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8ZZ 0.00003 17 8XY 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00000 0.00000 0.00000 0.00000 0.00001 21 9YY 0.00000 0.00000 0.00000 0.00000 0.00000 22 9ZZ -0.00003 0.00000 0.00000 0.00000 -0.00001 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00044 0.00000 0.00000 0.00000 0.00003 37 2S 0.00091 0.00000 0.00000 0.00000 0.00033 38 3S 0.00075 0.00000 0.00000 0.00000 0.00057 39 4S 0.00014 0.00000 0.00000 0.00000 0.00015 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00003 0.00000 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ -0.00004 0.00000 0.00000 0.00000 -0.00002 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00001 0.00000 0.00000 0.00000 0.00001 49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00000 0.00000 0.00001 56 9YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 9ZZ -0.00002 0.00000 0.00000 0.00000 -0.00001 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00002 0.00000 0.00000 0.00000 0.00001 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00001 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9YY 0.00001 22 9ZZ -0.00001 0.00008 23 9XY 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00003 -0.00056 0.00000 0.00000 0.00000 37 2S 0.00033 -0.00180 0.00000 0.00000 0.00000 38 3S 0.00057 -0.00201 0.00000 0.00000 0.00000 39 4S 0.00015 -0.00049 0.00000 0.00000 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 0.00004 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ -0.00002 -0.00004 0.00000 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 -0.00001 0.00000 0.00000 0.00000 56 9YY 0.00001 -0.00001 0.00000 0.00000 0.00000 57 9ZZ -0.00001 0.00005 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00001 0.00001 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00001 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00001 0.00001 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10XXX 0.00000 27 10YYY 0.00000 0.00000 28 10ZZZ 0.00000 0.00000 0.00013 29 10XYY 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00000 0.00000 0.00003 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00000 0.00000 0.00003 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00000 0.00000 0.00094 0.00000 0.00000 37 2S 0.00000 0.00000 0.00186 0.00000 0.00000 38 3S 0.00000 0.00000 0.00087 0.00000 0.00000 39 4S 0.00000 0.00000 0.00007 0.00000 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00000 0.00007 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 49 8XX 0.00000 0.00000 0.00001 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00001 0.00000 0.00000 51 8ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00001 0.00000 0.00000 56 9YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 9ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 -0.00001 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 -0.00001 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10XXZ 0.00003 32 10XZZ 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 34 10YYZ 0.00001 0.00000 0.00000 0.00003 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.00014 0.00000 0.00000 0.00014 0.00000 37 2S 0.00054 0.00000 0.00000 0.00054 0.00000 38 3S 0.00029 0.00000 0.00000 0.00029 0.00000 39 4S 0.00002 0.00000 0.00000 0.00002 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00001 0.00000 0.00000 0.00001 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00001 0.00000 0.00000 0.00000 0.00000 56 9YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 9ZZ 0.00001 0.00000 0.00000 0.00001 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ -0.00001 0.00000 0.00000 -0.00001 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2 H 1S 0.01782 37 2S 0.02785 0.08581 38 3S 0.01655 0.07539 0.10431 39 4S 0.00264 0.01443 0.02781 0.01105 40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 8XX 0.00006 0.00022 0.00017 0.00003 0.00000 50 8YY 0.00006 0.00022 0.00017 0.00003 0.00000 51 8ZZ 0.00030 0.00109 0.00087 0.00016 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00005 0.00045 0.00067 0.00016 0.00000 56 9YY 0.00005 0.00045 0.00067 0.00016 0.00000 57 9ZZ -0.00017 -0.00140 -0.00210 -0.00051 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5PY 0.00000 42 5PZ 0.00000 0.00039 43 6PX 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 45 6PZ 0.00000 -0.00034 0.00000 0.00000 0.00054 46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00000 0.00005 0.00000 0.00000 -0.00014 49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 9YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00012 0.00000 0.00000 -0.00023 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00004 0.00000 0.00000 -0.00008 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00004 0.00000 0.00000 -0.00008 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 7PX 0.00000 47 7PY 0.00000 0.00000 48 7PZ 0.00000 0.00000 0.00007 49 8XX 0.00000 0.00000 0.00000 0.00000 50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000 51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 9YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00006 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00002 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00002 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 8ZZ 0.00003 52 8XY 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00000 0.00000 0.00000 0.00000 0.00001 56 9YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 9ZZ -0.00003 0.00000 0.00000 0.00000 -0.00001 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 9YY 0.00001 57 9ZZ -0.00001 0.00008 58 9XY 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 10XXX 0.00000 62 10YYY 0.00000 0.00000 63 10ZZZ 0.00000 0.00000 0.00013 64 10XYY 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00000 0.00000 0.00003 0.00000 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00000 0.00000 0.00003 0.00000 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 10XXZ 0.00003 67 10XZZ 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 69 10YYZ 0.00001 0.00000 0.00000 0.00003 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 H 1S 0.10230 0.05115 0.05115 0.00000 2 2S 0.35953 0.17976 0.17976 0.00000 3 3S 0.42187 0.21093 0.21093 0.00000 4 4S 0.10885 0.05442 0.05442 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00461 0.00230 0.00230 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00832 -0.00416 -0.00416 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00297 0.00148 0.00148 0.00000 14 8XX 0.00081 0.00040 0.00040 0.00000 15 8YY 0.00081 0.00040 0.00040 0.00000 16 8ZZ 0.00470 0.00235 0.00235 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00244 0.00122 0.00122 0.00000 21 9YY 0.00244 0.00122 0.00122 0.00000 22 9ZZ -0.00898 -0.00449 -0.00449 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00388 0.00194 0.00194 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00106 0.00053 0.00053 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00106 0.00053 0.00053 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.10230 0.05115 0.05115 0.00000 37 2S 0.35953 0.17976 0.17976 0.00000 38 3S 0.42187 0.21093 0.21093 0.00000 39 4S 0.10885 0.05442 0.05442 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00461 0.00230 0.00230 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 45 6PZ -0.00832 -0.00416 -0.00416 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00297 0.00148 0.00148 0.00000 49 8XX 0.00081 0.00040 0.00040 0.00000 50 8YY 0.00081 0.00040 0.00040 0.00000 51 8ZZ 0.00470 0.00235 0.00235 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00244 0.00122 0.00122 0.00000 56 9YY 0.00244 0.00122 0.00122 0.00000 57 9ZZ -0.00898 -0.00449 -0.00449 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00388 0.00194 0.00194 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00106 0.00053 0.00053 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00106 0.00053 0.00053 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 H 0.552457 0.447543 2 H 0.447543 0.552457 Atomic-Atomic Spin Densities. 1 2 1 H 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 H 0.000000 0.000000 2 H 0.000000 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 Electronic spatial extent (au): = 4.5531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7396 YY= -1.7396 ZZ= -1.4442 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0985 YY= -0.0985 ZZ= 0.1969 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0831 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,- 0.9372121,-0.9354609,-0.9338035,-0.9322352,-0.9307511,-0.9293467,-0.92 80179,-0.9267606,-0.925571,-0.9244452,-0.92338,-0.9223719,-0.9214178,- 0.9205148,-0.9196601,-0.9188508,-0.9180846,-0.917359,-0.9166717,-0.916 0206,-0.9154036\S2=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.\S2-1=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2A=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\RMSD=6.890e-09,2.984e-09,1.765e-0 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.