Entering Gaussian System, Link 0=g09 Input=h2_scan_uhf_cam_b3lyp.com Output=h2_scan_uhf_cam_b3lyp.log Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-7164.inp" -scrdir="./" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7165. 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 23-Feb-2021 ****************************************** ---------------------------------------------------------------------- #P CAM-B3LYP UHF/cc-pvqz TDA=(NStates=15,Singlets) 6D 10F guess=mix po p=full nosym scan ---------------------------------------------------------------------- 1/38=1,60=1/1,8; 2/12=2,15=1,17=6,18=5,29=3,40=1/2; 3/5=16,6=2,8=22,11=2,16=1,25=1,30=1,74=-40,116=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=1/14; 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=-40,116=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=4/14; 1/60=1/8(-6); 99/9=1/99; Leave Link 1 at Tue Feb 23 09:56:00 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 Feb 23 09:56:00 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 Feb 23 09:56:00 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 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 Feb 23 09:56:00 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 1.0583544172 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:56:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 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 Feb 23 09:56:01 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:56:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:56:02 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.836605789062730 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 Feb 23 09:56:02 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=14338512. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.489079165481894 DIIS: error= 1.13D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.489079165481894 IErMin= 1 ErrMin= 1.13D-01 ErrMax= 1.13D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-01 BMatP= 6.14D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.200 Goal= None Shift= 0.000 Gap= 0.200 Goal= None Shift= 0.000 GapD= 0.200 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.87D-01 MaxDP=8.56D+00 OVMax= 6.12D-01 Cycle 2 Pass 0 IDiag 1: E=-0.637271787440116 Delta-E= -0.148192621958 Rises=F Damp=T DIIS: error= 8.02D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.637271787440116 IErMin= 2 ErrMin= 8.02D-02 ErrMax= 8.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-01 BMatP= 6.14D-01 IDIUse=3 WtCom= 1.98D-01 WtEn= 8.02D-01 Coeff-Com: -0.226D+01 0.326D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.446D+00 0.145D+01 Gap= 0.730 Goal= None Shift= 0.000 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=2.92D-01 MaxDP=6.47D+00 DE=-1.48D-01 OVMax= 4.44D-02 Cycle 3 Pass 0 IDiag 1: E= -1.07656810675049 Delta-E= -0.439296319310 Rises=F Damp=F DIIS: error= 3.77D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.07656810675049 IErMin= 3 ErrMin= 3.77D-02 ErrMax= 3.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-02 BMatP= 3.13D-01 IDIUse=3 WtCom= 6.23D-01 WtEn= 3.77D-01 Coeff-Com: -0.237D+01 0.342D+01-0.502D-01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.148D+01 0.213D+01 0.346D+00 Gap= 0.651 Goal= None Shift= 0.000 Gap= 0.651 Goal= None Shift= 0.000 RMSDP=3.44D-03 MaxDP=6.94D-02 DE=-4.39D-01 OVMax= 7.64D-02 Cycle 4 Pass 0 IDiag 1: E= -1.09594325830725 Delta-E= -0.019375151557 Rises=F Damp=F DIIS: error= 1.31D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.09594325830725 IErMin= 4 ErrMin= 1.31D-02 ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-03 BMatP= 4.64D-02 IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 Coeff-Com: 0.335D+00-0.545D+00-0.180D+00 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.291D+00-0.474D+00-0.156D+00 0.134D+01 Gap= 0.672 Goal= None Shift= 0.000 Gap= 0.672 Goal= None Shift= 0.000 RMSDP=1.93D-03 MaxDP=3.73D-02 DE=-1.94D-02 OVMax= 6.01D-02 Cycle 5 Pass 0 IDiag 1: E= -1.10006021706265 Delta-E= -0.004116958755 Rises=F Damp=F DIIS: error= 4.63D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1.10006021706265 IErMin= 5 ErrMin= 4.63D-03 ErrMax= 4.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-04 BMatP= 5.10D-03 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.63D-02 Coeff-Com: 0.193D+00-0.279D+00 0.275D+00-0.445D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.184D+00-0.266D+00 0.262D+00-0.424D+00 0.124D+01 Gap= 0.681 Goal= None Shift= 0.000 Gap= 0.681 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=7.61D-03 DE=-4.12D-03 OVMax= 1.22D-02 Cycle 6 Pass 0 IDiag 1: E= -1.10037022865960 Delta-E= -0.000310011597 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1.10037022865960 IErMin= 6 ErrMin= 1.09D-03 ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-05 BMatP= 7.67D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: -0.218D-01 0.343D-01-0.719D-01 0.171D+00-0.621D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.215D-01 0.339D-01-0.711D-01 0.169D+00-0.614D+00 0.150D+01 Gap= 0.680 Goal= None Shift= 0.000 Gap= 0.680 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=2.27D-03 DE=-3.10D-04 OVMax= 3.67D-03 Cycle 7 Pass 0 IDiag 1: E= -1.10039024809051 Delta-E= -0.000020019431 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1.10039024809051 IErMin= 7 ErrMin= 2.63D-04 ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 5.26D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: -0.421D-03 0.754D-03 0.258D-02-0.195D-01 0.850D-01-0.141D+00 Coeff-Com: 0.107D+01 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: -0.420D-03 0.752D-03 0.257D-02-0.194D-01 0.848D-01-0.141D+00 Coeff: 0.107D+01 Gap= 0.680 Goal= None Shift= 0.000 Gap= 0.680 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=4.75D-04 DE=-2.00D-05 OVMax= 5.00D-04 Cycle 8 Pass 0 IDiag 1: E= -1.10039083192496 Delta-E= -0.000000583834 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1.10039083192496 IErMin= 8 ErrMin= 6.61D-06 ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-04-0.485D-04 0.183D-04 0.674D-03-0.379D-02 0.688D-02 Coeff-Com: -0.850D-01 0.108D+01 Coeff: 0.344D-04-0.485D-04 0.183D-04 0.674D-03-0.379D-02 0.688D-02 Coeff: -0.850D-01 0.108D+01 Gap= 0.680 Goal= None Shift= 0.000 Gap= 0.680 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=1.63D-05 DE=-5.84D-07 OVMax= 1.59D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -1.10038459590447 Delta-E= 0.000006236020 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.10038459590447 IErMin= 1 ErrMin= 2.64D-05 ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 2.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.680 Goal= None Shift= 0.000 Gap= 0.680 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=1.63D-05 DE= 6.24D-06 OVMax= 1.15D-05 Cycle 10 Pass 1 IDiag 1: E= -1.10038459744077 Delta-E= -0.000000001536 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.10038459744077 IErMin= 2 ErrMin= 1.00D-06 ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-11 BMatP= 2.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-01 0.103D+01 Coeff: -0.321D-01 0.103D+01 Gap= 0.680 Goal= None Shift= 0.000 Gap= 0.680 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=3.13D-06 DE=-1.54D-09 OVMax= 1.09D-06 Cycle 11 Pass 1 IDiag 1: E= -1.10038459744518 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.10D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.10038459744518 IErMin= 3 ErrMin= 6.10D-08 ErrMax= 6.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-13 BMatP= 4.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.437D-01 0.958D+00 Coeff: -0.220D-02 0.437D-01 0.958D+00 Gap= 0.680 Goal= None Shift= 0.000 Gap= 0.680 Goal= None Shift= 0.000 RMSDP=5.28D-09 MaxDP=7.11D-08 DE=-4.41D-12 OVMax= 1.13D-07 SCF Done: E(UCAM-B3LYP) = -1.10038459745 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.7587 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.450339859882D+00 PE=-4.324611465227D+00 EE= 7.155325907197D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:56:04 2021, MaxMem= 33554432 cpu: 1.5 (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 0.12757739D+03 **** Warning!!: The largest beta MO coefficient is 0.12757739D+03 Leave Link 801 at Tue Feb 23 09:56:04 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=22072237. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 6 New state 6 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 : 13.398053968746760 Root 2 : 14.457998490752400 Root 3 : 14.652403375679060 Root 4 : 16.400889043940890 Root 5 : 19.007915142203510 Root 6 : 19.007915142204340 Root 7 : 21.660386087638490 Root 8 : 21.660386087640090 Root 9 : 21.909945785608290 Root 10 : 24.885530912757900 Root 11 : 28.513144031444260 Root 12 : 28.826155391608460 Root 13 : 28.826155391609050 Root 14 : 29.324256434658540 Root 15 : 29.324256434660390 Root 16 : 29.559610155110520 Root 17 : 32.983552989240420 Root 18 : 36.125810147962090 Root 19 : 37.086529780952880 Root 20 : 37.697964838922710 Root 21 : 45.625204314762250 Root 22 : 48.980155262273040 Root 23 : 49.666708228066230 Root 24 : 49.666708228069860 Root 25 : 53.252621244380340 Root 26 : 53.252621244386060 Root 27 : 56.712961796764650 Root 28 : 56.712962128661290 Root 29 : 58.410770024460650 Root 30 : 58.410770261630560 Root 31 : 62.555733963785150 Root 32 : 64.547520195150480 Root 33 : 64.547520195155600 Root 34 : 64.706871803610340 Root 35 : 65.917564724587660 Root 36 : 65.917564724592690 Root 37 : 73.241933252755980 Root 38 : 73.241934969379050 Root 39 : 74.086332031028720 Root 40 : 74.086334467220440 Root 41 : 74.472362459274960 Root 42 : 74.472362459275230 Root 43 : 75.472030590552520 Root 44 : 75.472030590552750 Root 45 : 78.739172272161890 Root 46 : 80.385056141858190 Root 47 : 81.230963318030090 Root 48 : 81.860664862881190 Root 49 : 90.776412415897580 Root 50 : 94.082785974550970 Root 51 : 105.326173298009300 Root 52 : 106.840272571152100 Root 53 : 107.372985225905400 Root 54 : 107.372985225936900 Root 55 : 108.783430291134000 Root 56 : 108.783430291156800 Root 57 : 114.051784667978200 Root 58 : 114.051784667985500 Root 59 : 117.022915594407000 Root 60 : 117.022915594415600 Iteration 2 Dimension 116 NMult 60 NNew 56 CISAX will form 56 AO SS matrices at one time. NMat= 56 NSing= 56 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001591144980773 Root 3 has converged. Root 4 not converged, maximum delta is 0.002457548998589 Root 5 not converged, maximum delta is 0.179364280817402 Root 6 not converged, maximum delta is 0.179364280817394 Root 7 not converged, maximum delta is 0.056701871803780 Root 8 not converged, maximum delta is 0.056701871803786 Root 9 not converged, maximum delta is 0.001717409870828 Root 10 not converged, maximum delta is 0.001746068100492 Root 11 not converged, maximum delta is 0.001368813874126 Root 12 not converged, maximum delta is 0.282290040443106 Root 13 not converged, maximum delta is 0.282290040442903 Root 14 not converged, maximum delta is 0.205603685373008 Root 15 not converged, maximum delta is 0.205603685373019 Excitation Energies [eV] at current iteration: Root 1 : 13.397842155584610 Change is -0.000211813162152 Root 2 : 14.456807953476450 Change is -0.001190537275950 Root 3 : 14.652082414121670 Change is -0.000320961557394 Root 4 : 16.398451145181190 Change is -0.002437898759699 Root 5 : 19.007696342943570 Change is -0.000218799259943 Root 6 : 19.007696342944250 Change is -0.000218799260091 Root 7 : 21.659818248132480 Change is -0.000567839506011 Root 8 : 21.659818248134060 Change is -0.000567839506032 Root 9 : 21.908745014256190 Change is -0.001200771352101 Root 10 : 24.884081568737340 Change is -0.001449344020561 Root 11 : 28.512442889250360 Change is -0.000701142193897 Root 12 : 28.826073260205550 Change is -0.000082131402908 Root 13 : 28.826073260205900 Change is -0.000082131403149 Root 14 : 29.323590409773580 Change is -0.000666024884955 Root 15 : 29.323590409775260 Change is -0.000666024885137 Root 16 : 29.557069165246680 Change is -0.002540989863835 Root 17 : 32.980557349170010 Change is -0.002995640070407 Root 18 : 36.117319125997920 Change is -0.008491021964175 Root 19 : 37.086084732934740 Change is -0.000445048018141 Root 20 : 37.697080982513500 Change is -0.000883856409207 Root 21 : 45.619860391295870 Change is -0.005343923466381 Root 22 : 48.975322430983830 Change is -0.004832831289216 Root 23 : 49.665143691982070 Change is -0.001564536084162 Root 24 : 49.665143691985410 Change is -0.001564536084453 Root 25 : 53.249740478113090 Change is -0.002880766267247 Root 26 : 53.249740478118940 Change is -0.002880766267114 Root 27 : 56.698422381901220 Change is -0.014539414863434 Root 28 : 56.698422821094620 Change is -0.014539307566672 Root 29 : 58.409102084530550 Change is -0.001667939930098 Root 30 : 58.409102323385020 Change is -0.001667938245537 Root 31 : 62.512060328071560 Change is -0.043673635713586 Root 32 : 64.523813854226890 Change is -0.023706340923601 Root 33 : 64.523813854231850 Change is -0.023706340923746 Root 34 : 64.700667519390690 Change is -0.006204284219651 Root 35 : 65.909216100384470 Change is -0.008348624203198 Root 36 : 65.909216100389500 Change is -0.008348624203198 Root 37 : 73.230083690735270 Change is -0.011849562020714 Root 38 : 73.230085419779770 Change is -0.011849549599281 Root 39 : 74.080128735193740 Change is -0.006203295834979 Root 40 : 74.080131161760020 Change is -0.006203305460424 Root 41 : 74.460052333767730 Change is -0.012310125507217 Root 42 : 74.460052333767880 Change is -0.012310125507362 Root 43 : 75.466991749542050 Change is -0.005038841010476 Root 44 : 75.466991749542250 Change is -0.005038841010512 Root 45 : 78.697693432861640 Change is -0.041478839300258 Root 46 : 80.351340951119340 Change is -0.033715190738853 Root 47 : 81.208639368885930 Change is -0.022323949144163 Root 48 : 81.856889399932910 Change is -0.003775462948283 Root 49 : 90.691115566306560 Change is -0.085296849591010 Root 50 : 94.073936172026510 Change is -0.008849802524476 Root 51 : 105.280826688819800 Change is -0.045346609189537 Root 52 : 106.821517343452700 Change is -0.018755227699372 Root 53 : 107.332924260498600 Change is -0.040060965406765 Root 54 : 107.332924260530200 Change is -0.040060965406680 Root 55 : 108.764922173957300 Change is -0.018508117176667 Root 56 : 108.764922173980200 Change is -0.018508117176570 Root 57 : 114.000076513084100 Change is -0.051708154894017 Root 58 : 114.000076513091100 Change is -0.051708154894331 Root 59 : 117.014727484985300 Change is -0.008188109421635 Root 60 : 117.014727484994000 Change is -0.008188109421563 Iteration 3 Dimension 119 NMult 116 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. New state 5 was old state 6 Root 5 not converged, maximum delta is 0.494444434423566 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.494444434423581 New state 7 was old state 8 Root 7 not converged, maximum delta is 0.476218252477866 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.476218252477856 Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.002219302787315 Root 13 not converged, maximum delta is 0.002219302787388 Root 14 not converged, maximum delta is 0.221776674879426 Root 15 not converged, maximum delta is 0.221776674879475 Excitation Energies [eV] at current iteration: Root 1 : 13.397842155584640 Change is 0.000000000000036 Root 2 : 14.456807953476370 Change is -0.000000000000079 Root 3 : 14.652082412953750 Change is -0.000000001167919 Root 4 : 16.398451145181250 Change is 0.000000000000063 Root 5 : 19.007696342943670 Change is -0.000000000000574 Root 6 : 19.007696342944080 Change is 0.000000000000508 Root 7 : 21.659818248133310 Change is -0.000000000000755 Root 8 : 21.659818248133310 Change is 0.000000000000825 Root 9 : 21.908745014256160 Change is -0.000000000000039 Root 10 : 24.884081539621920 Change is -0.000000029115413 Root 11 : 28.512442889250420 Change is 0.000000000000060 Root 12 : 28.826073257451350 Change is -0.000000002754207 Root 13 : 28.826073257451770 Change is -0.000000002754129 Root 14 : 29.323590409773470 Change is -0.000000000000109 Root 15 : 29.323590409775330 Change is 0.000000000000079 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.66D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 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= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 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= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 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= 8 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= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 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= 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= 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=-1.55D-15 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= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.9333 0.8710 0.3126 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 1.0798 0.0301 0.0000 1.1668 0.6192 8 -0.0301 1.0798 0.0000 1.1668 0.6192 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.7428 0.5518 0.3364 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 -0.4437 0.1968 0.2437 4 0.0000 0.0000 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 -0.7238 -0.0202 0.0000 0.5243 0.4391 8 0.0202 -0.7238 0.0000 0.5243 0.4391 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.5772 0.3331 0.2428 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 0.0095 -0.3420 0.0000 8 0.3420 0.0095 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 -0.0560 0.0000 15 -0.0560 -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 -0.4192 0.0000 0.0000 0.0000 4 -0.6002 -0.6002 -0.5321 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 -0.3420 -0.0095 8 0.0000 0.0000 0.0000 0.0000 0.0095 -0.3420 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.5453 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 -0.7938 -0.7193 15 0.0000 0.0000 0.0000 0.0000 -0.7193 0.7938 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -7.2738 7.2738 0.0000 0.0000 8 7.2738 -7.2738 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 -0.4141 0.4141 0.2760 4 0.0000 0.0000 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 -0.7815 -0.0006 0.0000 0.7822 0.5214 8 -0.0006 -0.7815 0.0000 0.7822 0.5214 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.4287 0.4287 0.2858 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 13.3978 eV 92.54 nm f=0.0000 =2.000 1A -> 2A 0.69154 1A -> 6A 0.14487 1B -> 2B -0.69154 1B -> 6B -0.14487 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.608022936448 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 14.4568 eV 85.76 nm f=0.0000 =2.000 1A -> 3A 0.70366 1B -> 3B -0.70366 Excited state symmetry could not be determined. Excited State 3: 1.000-?Sym 14.6521 eV 84.62 nm f=0.3126 =0.000 1A -> 2A 0.70671 1B -> 2B 0.70671 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 16.3985 eV 75.61 nm f=0.0000 =0.000 1A -> 3A 0.70593 1B -> 3B 0.70593 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 19.0077 eV 65.23 nm f=0.0000 =2.000 1A -> 4A 0.24880 1A -> 5A -0.66045 1B -> 4B 0.15589 1B -> 5B 0.68833 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 19.0077 eV 65.23 nm f=0.0000 =2.000 1A -> 4A -0.66045 1A -> 5A -0.24880 1B -> 4B 0.68833 1B -> 5B -0.15589 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 21.6598 eV 57.24 nm f=0.6192 =0.000 1A -> 4A -0.36091 1A -> 5A 0.60782 1B -> 5B 0.70611 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 21.6598 eV 57.24 nm f=0.6192 =0.000 1A -> 4A 0.60782 1A -> 5A 0.36091 1B -> 4B 0.70611 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 21.9087 eV 56.59 nm f=0.0000 =2.000 1A -> 2A -0.14709 1A -> 6A 0.68740 1B -> 2B 0.14709 1B -> 6B -0.68740 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 24.8841 eV 49.82 nm f=0.3364 =0.000 1A -> 6A 0.70640 1B -> 6B 0.70640 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 28.5124 eV 43.48 nm f=0.0000 =2.000 1A -> 7A 0.70480 1B -> 7B -0.70480 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 28.8261 eV 43.01 nm f=0.0000 =2.000 1A -> 8A 0.11339 1A -> 9A 0.69748 1B -> 8B 0.45904 1B -> 9B -0.53723 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 28.8261 eV 43.01 nm f=0.0000 =2.000 1A -> 8A 0.69748 1A -> 9A -0.11339 1B -> 8B -0.53723 1B -> 9B -0.45904 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 29.3236 eV 42.28 nm f=0.0000 =0.000 1A -> 8A 0.60260 1A -> 9A 0.36975 1B -> 8B 0.10721 1B -> 9B 0.69882 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 29.3236 eV 42.28 nm f=0.0000 =0.000 1A -> 8A 0.36975 1A -> 9A -0.60260 1B -> 8B 0.69882 1B -> 9B -0.10721 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:56:17 2021, MaxMem= 33554432 cpu: 12.3 (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 -- -0.56319 Alpha virt. eigenvalues -- 0.11694 0.15102 0.38718 0.38718 0.47529 Alpha virt. eigenvalues -- 0.70132 0.70940 0.70940 0.89535 0.99951 Alpha virt. eigenvalues -- 1.38751 1.56540 1.56540 1.83658 1.83658 Alpha virt. eigenvalues -- 2.01119 2.08223 2.08223 2.41634 2.41634 Alpha virt. eigenvalues -- 2.47047 2.47047 2.65114 2.65140 3.09841 Alpha virt. eigenvalues -- 3.61159 3.68882 3.68882 3.97389 3.97389 Alpha virt. eigenvalues -- 4.90235 5.42869 5.52791 5.52791 5.57339 Alpha virt. eigenvalues -- 5.57339 6.63022 6.63022 6.65020 6.65021 Alpha virt. eigenvalues -- 6.72431 6.88745 6.88745 6.95000 6.95000 Alpha virt. eigenvalues -- 7.01320 7.23644 7.23644 7.59930 7.59931 Alpha virt. eigenvalues -- 8.55575 8.68914 8.84297 8.84297 9.37141 Alpha virt. eigenvalues -- 9.85734 9.85734 10.45048 10.45048 10.99612 Alpha virt. eigenvalues -- 11.06358 11.06360 13.25030 13.48248 14.86191 Alpha virt. eigenvalues -- 14.86191 18.01770 27.07214 33.88922 Beta occ. eigenvalues -- -0.56319 Beta virt. eigenvalues -- 0.11694 0.15102 0.38718 0.38718 0.47529 Beta virt. eigenvalues -- 0.70132 0.70940 0.70940 0.89535 0.99951 Beta virt. eigenvalues -- 1.38751 1.56540 1.56540 1.83658 1.83658 Beta virt. eigenvalues -- 2.01119 2.08223 2.08223 2.41634 2.41634 Beta virt. eigenvalues -- 2.47047 2.47047 2.65114 2.65140 3.09841 Beta virt. eigenvalues -- 3.61159 3.68882 3.68882 3.97389 3.97389 Beta virt. eigenvalues -- 4.90235 5.42869 5.52791 5.52791 5.57339 Beta virt. eigenvalues -- 5.57339 6.63022 6.63022 6.65020 6.65021 Beta virt. eigenvalues -- 6.72431 6.88745 6.88745 6.95000 6.95000 Beta virt. eigenvalues -- 7.01320 7.23644 7.23644 7.59930 7.59931 Beta virt. eigenvalues -- 8.55575 8.68914 8.84297 8.84297 9.37141 Beta virt. eigenvalues -- 9.85734 9.85734 10.45048 10.45048 10.99612 Beta virt. eigenvalues -- 11.06358 11.06360 13.25030 13.48248 14.86191 Beta virt. eigenvalues -- 14.86191 18.01770 27.07214 33.88922 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O V V V V Eigenvalues -- -0.56319 0.11694 0.15102 0.38718 0.38718 1 1 H 1S 0.09363 0.02457 0.01311 0.00000 0.00000 2 2S 0.20533 -0.23386 0.05041 0.00000 0.00000 3 3S 0.22967 -3.57777 1.28216 0.00000 0.00000 4 4S 0.07648 4.26137 -1.03475 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.22125 -0.35003 6 5PY 0.00000 0.00000 0.00000 -0.35003 -0.22125 7 5PZ 0.01390 -0.04673 -0.03600 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 -0.79069 1.25093 9 6PY 0.00000 0.00000 0.00000 1.25093 0.79069 10 6PZ -0.01561 -0.10871 0.09106 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.41537 -0.65714 12 7PY 0.00000 0.00000 0.00000 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0.00000 0.00000 69 10YYZ 0.00001 0.00000 0.00000 0.00002 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 H 1S 0.10117 0.05059 0.05059 0.00000 2 2S 0.35588 0.17794 0.17794 0.00000 3 3S 0.42467 0.21234 0.21234 0.00000 4 4S 0.11242 0.05621 0.05621 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00455 0.00227 0.00227 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00787 -0.00393 -0.00393 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00323 0.00162 0.00162 0.00000 14 8XX 0.00072 0.00036 0.00036 0.00000 15 8YY 0.00072 0.00036 0.00036 0.00000 16 8ZZ 0.00455 0.00227 0.00227 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 0.00185 0.00092 0.00092 0.00000 21 9YY 0.00185 0.00092 0.00092 0.00000 22 9ZZ -0.00952 -0.00476 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0.00000 0.00000 48 7PZ 0.00323 0.00162 0.00162 0.00000 49 8XX 0.00072 0.00036 0.00036 0.00000 50 8YY 0.00072 0.00036 0.00036 0.00000 51 8ZZ 0.00455 0.00227 0.00227 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 0.00185 0.00092 0.00092 0.00000 56 9YY 0.00185 0.00092 0.00092 0.00000 57 9ZZ -0.00952 -0.00476 -0.00476 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 0.00373 0.00186 0.00186 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00103 0.00051 0.00051 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00103 0.00051 0.00051 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 H 0.551496 0.448504 2 H 0.448504 0.551496 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): = 4.5972 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= -1.7606 YY= -1.7606 ZZ= -1.4614 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0997 YY= -0.0997 ZZ= 0.1994 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0961 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4402 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4402 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.5765 YYYY= -1.5765 ZZZZ= -2.4116 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.5255 XXZZ= -0.6884 YYZZ= -0.6884 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.058354417180D+00 E-N=-4.324611372243D+00 KE= 1.450339859882D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.563187 0.725170 2 V 0.116935 0.217502 3 V 0.151016 0.332423 4 V 0.387184 0.578240 5 V 0.387184 0.578240 6 V 0.475291 0.757025 7 V 0.701321 0.877975 8 V 0.709403 0.821643 9 V 0.709403 0.821643 10 V 0.895353 1.286788 11 V 0.999512 1.130810 12 V 1.387511 1.897844 13 V 1.565403 1.944715 14 V 1.565403 1.944715 15 V 1.836585 2.111164 16 V 1.836585 2.111164 17 V 2.011187 2.375931 18 V 2.082231 2.329981 19 V 2.082231 2.329981 20 V 2.416345 2.618236 21 V 2.416345 2.618236 22 V 2.470472 2.703122 23 V 2.470472 2.703122 24 V 2.651142 2.842832 25 V 2.651402 3.313396 26 V 3.098407 3.956828 27 V 3.611587 3.938626 28 V 3.688821 3.996768 29 V 3.688821 3.996768 30 V 3.973889 4.553458 31 V 3.973889 4.553458 32 V 4.902349 5.497096 33 V 5.428694 5.869247 34 V 5.527907 5.982495 35 V 5.527907 5.982495 36 V 5.573388 6.058831 37 V 5.573388 6.058831 38 V 6.630223 7.216533 39 V 6.630224 7.216533 40 V 6.650205 7.074351 41 V 6.650205 7.074351 42 V 6.724307 7.883234 43 V 6.887451 7.292898 44 V 6.887451 7.292898 45 V 6.950002 7.446678 46 V 6.950002 7.446678 47 V 7.013202 7.899637 48 V 7.236444 7.653199 49 V 7.236444 7.653199 50 V 7.599299 8.301763 51 V 7.599309 8.301763 52 V 8.555750 9.907574 53 V 8.689144 9.340016 54 V 8.842966 9.876097 55 V 8.842966 9.876097 56 V 9.371405 10.224899 57 V 9.857335 10.669601 58 V 9.857335 10.669601 59 V 10.450478 11.319505 60 V 10.450478 11.319505 61 V 10.996119 11.862976 62 V 11.063580 11.845730 63 V 11.063599 11.845730 64 V 13.250299 14.923051 65 V 13.482478 14.944222 66 V 14.861914 15.941540 67 V 14.861914 15.941540 68 V 18.017703 19.299167 69 V 27.072136 31.082300 70 V 33.889224 38.940976 Orbital energies and kinetic energies (beta): 1 2 1 O -0.563187 0.725170 2 V 0.116935 0.217502 3 V 0.151016 0.332423 4 V 0.387184 0.578240 5 V 0.387184 0.578240 6 V 0.475291 0.757025 7 V 0.701321 0.877975 8 V 0.709403 0.821643 9 V 0.709403 0.821643 10 V 0.895353 1.286788 11 V 0.999512 1.130810 12 V 1.387511 1.897844 13 V 1.565403 1.944715 14 V 1.565403 1.944715 15 V 1.836585 2.111164 16 V 1.836585 2.111164 17 V 2.011187 2.375931 18 V 2.082231 2.329981 19 V 2.082231 2.329981 20 V 2.416345 2.618236 21 V 2.416345 2.618236 22 V 2.470472 2.703122 23 V 2.470472 2.703122 24 V 2.651142 2.842832 25 V 2.651402 3.313396 26 V 3.098407 3.956828 27 V 3.611587 3.938626 28 V 3.688821 3.996768 29 V 3.688821 3.996768 30 V 3.973889 4.553458 31 V 3.973889 4.553458 32 V 4.902349 5.497096 33 V 5.428694 5.869247 34 V 5.527907 5.982495 35 V 5.527907 5.982495 36 V 5.573388 6.058831 37 V 5.573388 6.058831 38 V 6.630223 7.216533 39 V 6.630224 7.216533 40 V 6.650205 7.074351 41 V 6.650205 7.074351 42 V 6.724307 7.883234 43 V 6.887451 7.292898 44 V 6.887451 7.292898 45 V 6.950002 7.446678 46 V 6.950002 7.446678 47 V 7.013202 7.899637 48 V 7.236444 7.653199 49 V 7.236444 7.653199 50 V 7.599299 8.301763 51 V 7.599309 8.301763 52 V 8.555750 9.907574 53 V 8.689144 9.340016 54 V 8.842966 9.876097 55 V 8.842966 9.876097 56 V 9.371405 10.224899 57 V 9.857335 10.669601 58 V 9.857335 10.669601 59 V 10.450478 11.319505 60 V 10.450478 11.319505 61 V 10.996119 11.862976 62 V 11.063580 11.845730 63 V 11.063599 11.845730 64 V 13.250299 14.923051 65 V 13.482478 14.944222 66 V 14.861914 15.941540 67 V 14.861914 15.941540 68 V 18.017703 19.299167 69 V 27.072136 31.082300 70 V 33.889224 38.940976 Total kinetic energy from orbitals= 1.450339859882D+00 Leave Link 601 at Tue Feb 23 09:56:18 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 Feb 23 09:56:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.550000( 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 Feb 23 09:56:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.9621403793 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:56:18 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= 9.95D-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 Feb 23 09:56:18 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:56:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:56:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.866954067476024 Leave Link 401 at Tue Feb 23 09:56:18 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=14338512. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.13189556187401 DIIS: error= 1.07D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.13189556187401 IErMin= 1 ErrMin= 1.07D-02 ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-03 BMatP= 4.92D-03 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=3.64D-04 MaxDP=7.41D-03 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -1.13040178999931 Delta-E= 0.001493771875 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.76D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1.13189556187401 IErMin= 1 ErrMin= 1.07D-02 ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.00D-03 BMatP= 4.92D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D+01-0.121D+00 Coeff: 0.112D+01-0.121D+00 Gap= 0.654 Goal= None Shift= 0.000 Gap= 0.654 Goal= None Shift= 0.000 RMSDP=2.08D-03 MaxDP=4.77D-02 DE= 1.49D-03 OVMax= 2.88D-02 Cycle 3 Pass 0 IDiag 1: E= -1.13258236283027 Delta-E= -0.002180572831 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.13258236283027 IErMin= 3 ErrMin= 1.17D-03 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.62D-05 BMatP= 4.92D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.733D-01 0.835D-01 0.990D+00 Coeff: -0.733D-01 0.835D-01 0.990D+00 Gap= 0.661 Goal= None Shift= 0.000 Gap= 0.661 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=4.31D-04 DE=-2.18D-03 OVMax= 1.39D-03 Cycle 4 Pass 0 IDiag 1: E= -1.13258839211683 Delta-E= -0.000006029287 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.13258839211683 IErMin= 4 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-08 BMatP= 2.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-02-0.624D-02-0.750D-01 0.108D+01 Coeff: 0.538D-02-0.624D-02-0.750D-01 0.108D+01 Gap= 0.661 Goal= None Shift= 0.000 Gap= 0.661 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=3.49D-05 DE=-6.03D-06 OVMax= 3.72D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -1.13258609265245 Delta-E= 0.000002299464 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.13258609265245 IErMin= 1 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.54D-09 BMatP= 4.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.661 Goal= None Shift= 0.000 Gap= 0.661 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=3.49D-05 DE= 2.30D-06 OVMax= 6.82D-06 Cycle 6 Pass 1 IDiag 1: E= -1.13258609306307 Delta-E= -0.000000000411 Rises=F Damp=F DIIS: error= 4.59D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.13258609306307 IErMin= 2 ErrMin= 4.59D-07 ErrMax= 4.59D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-11 BMatP= 4.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-01 0.104D+01 Coeff: -0.418D-01 0.104D+01 Gap= 0.661 Goal= None Shift= 0.000 Gap= 0.661 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.47D-06 DE=-4.11D-10 OVMax= 9.74D-07 Cycle 7 Pass 1 IDiag 1: E= -1.13258609306428 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.13258609306428 IErMin= 3 ErrMin= 4.74D-08 ErrMax= 4.74D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.75D-14 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-02 0.537D-01 0.951D+00 Coeff: -0.454D-02 0.537D-01 0.951D+00 Gap= 0.661 Goal= None Shift= 0.000 Gap= 0.661 Goal= None Shift= 0.000 RMSDP=3.19D-09 MaxDP=6.53D-08 DE=-1.20D-12 OVMax= 7.38D-08 SCF Done: E(UCAM-B3LYP) = -1.13258609306 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 1.8277 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.368319555548D+00 PE=-4.155401609277D+00 EE= 6.923555814101D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:56:20 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 0.11504269D+03 **** Warning!!: The largest beta MO coefficient is 0.11504269D+03 Leave Link 801 at Tue Feb 23 09:56:20 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 12 was old state 13 New state 13 was old state 12 Excitation Energies [eV] at current iteration: Root 1 : 12.761343182888880 Root 2 : 14.166645797677630 Root 3 : 14.237634008875200 Root 4 : 16.163263655724520 Root 5 : 18.519221921465730 Root 6 : 18.519221921477080 Root 7 : 21.210549586242510 Root 8 : 21.210549586253150 Root 9 : 21.330619615542300 Root 10 : 24.853231657391650 Root 11 : 28.398453773640200 Root 12 : 28.841592199845670 Root 13 : 28.841592199857900 Root 14 : 29.469425001731030 Root 15 : 29.469425001742820 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 496803 trying DSYEV. Root 1 not converged, maximum delta is 0.012822941141468 Root 2 not converged, maximum delta is 0.007935868158768 Root 3 not converged, maximum delta is 0.021179897364391 Root 4 not converged, maximum delta is 0.012970531095116 Root 5 not converged, maximum delta is 0.001265839385166 Root 6 not converged, maximum delta is 0.001265839384919 New state 7 was old state 9 Root 7 not converged, maximum delta is 0.038219969488614 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.001379869054540 New state 9 was old state 8 Root 9 not converged, maximum delta is 0.001379869054251 Root 10 not converged, maximum delta is 0.095286241038104 Root 11 not converged, maximum delta is 0.050668908634032 Root 12 not converged, maximum delta is 0.047526323760663 Root 13 not converged, maximum delta is 0.047526323760571 Root 14 not converged, maximum delta is 0.056655692585159 Root 15 not converged, maximum delta is 0.056655692585066 Excitation Energies [eV] at current iteration: Root 1 : 12.747965165299610 Change is -0.013378017589270 Root 2 : 14.134424695508190 Change is -0.032221102169433 Root 3 : 14.203433681794950 Change is -0.034200327080255 Root 4 : 16.085353738965970 Change is -0.077909916758543 Root 5 : 18.518354086343720 Change is -0.000867835122014 Root 6 : 18.518354086355140 Change is -0.000867835121942 Root 7 : 21.180488783584180 Change is -0.150130831958118 Root 8 : 21.209204657167110 Change is -0.001344929075395 Root 9 : 21.209204657177800 Change is -0.001344929075346 Root 10 : 24.354024786621050 Change is -0.499206870770591 Root 11 : 27.934536622197680 Change is -0.463917151442520 Root 12 : 28.297523592237500 Change is -0.544068607608173 Root 13 : 28.297523592252780 Change is -0.544068607605122 Root 14 : 28.832364182489330 Change is -0.637060819241697 Root 15 : 28.832364182503260 Change is -0.637060819239564 Iteration 3 Dimension 45 NMult 30 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.002438488742480 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.002906706864359 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.001207822405336 Root 11 not converged, maximum delta is 0.001107941574028 Root 12 not converged, maximum delta is 0.001097559000661 Root 13 not converged, maximum delta is 0.001097559000561 Root 14 not converged, maximum delta is 0.001191545578743 Root 15 not converged, maximum delta is 0.001191545578736 Excitation Energies [eV] at current iteration: Root 1 : 12.747933730368810 Change is -0.000031434930805 Root 2 : 14.134374886992020 Change is -0.000049808516170 Root 3 : 14.203425389962630 Change is -0.000008291832317 Root 4 : 16.084979459457390 Change is -0.000374279508591 Root 5 : 18.518350250930750 Change is -0.000003835412967 Root 6 : 18.518350250942180 Change is -0.000003835412961 Root 7 : 21.179942297106810 Change is -0.000546486477378 Root 8 : 21.209202880888860 Change is -0.000001776278251 Root 9 : 21.209202880899560 Change is -0.000001776278245 Root 10 : 24.353323115063090 Change is -0.000701671557962 Root 11 : 27.934293674155630 Change is -0.000242948042052 Root 12 : 28.297265524118440 Change is -0.000258068119057 Root 13 : 28.297265524133590 Change is -0.000258068119184 Root 14 : 28.832117272173600 Change is -0.000246910315729 Root 15 : 28.832117272187570 Change is -0.000246910315693 Iteration 4 Dimension 53 NMult 45 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.006072497992782 Root 6 not converged, maximum delta is 0.006072497992750 Root 7 has converged. Root 8 has converged. Root 9 has converged. 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 : 12.747933723899090 Change is -0.000000006469715 Root 2 : 14.134374767521780 Change is -0.000000119470245 Root 3 : 14.203425389528910 Change is -0.000000000433717 Root 4 : 16.084974159981820 Change is -0.000005299475565 Root 5 : 18.518350250930760 Change is 0.000000000000006 Root 6 : 18.518350250942190 Change is 0.000000000000009 Root 7 : 21.179938228616510 Change is -0.000004068490298 Root 8 : 21.209202880888860 Change is -0.000000000000003 Root 9 : 21.209202880899560 Change is 0.000000000000000 Root 10 : 24.353320861001390 Change is -0.000002254061700 Root 11 : 27.934292276781500 Change is -0.000001397374131 Root 12 : 28.297265344584050 Change is -0.000000179534389 Root 13 : 28.297265344599280 Change is -0.000000179534316 Root 14 : 28.832117094344920 Change is -0.000000177828680 Root 15 : 28.832117094358890 Change is -0.000000177828680 Convergence on energies, max DE= 5.30D-06. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.000 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= 4 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= 5 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= 6 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= 7 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= 8 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= 9 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= 10 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= 11 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= 12 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= 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=-1.55D-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=-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 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.9893 0.9787 0.3406 4 0.0000 0.0000 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 1.0812 0.2388 0.0000 1.2260 0.6370 9 -0.2388 1.0812 0.0000 1.2260 0.6370 10 0.0000 0.0000 0.7582 0.5748 0.3430 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 -0.4513 0.2037 0.2602 4 0.0000 0.0000 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 -0.7050 -0.1557 0.0000 0.5213 0.4459 9 0.1557 -0.7050 0.0000 0.5213 0.4459 10 0.0000 0.0000 -0.5667 0.3212 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 0.0809 -0.3664 0.0000 9 0.3664 0.0809 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 0.0185 -0.0900 0.0000 15 -0.0900 -0.0185 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 -0.4691 0.0000 0.0000 0.0000 4 -0.6166 -0.6166 -0.5431 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 -0.3664 -0.0809 9 0.0000 0.0000 0.0000 0.0000 0.0809 -0.3664 10 0.0000 0.0000 -0.5890 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 -1.0714 -0.2209 15 0.0000 0.0000 0.0000 0.0000 -0.2209 1.0714 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -61.8815 61.8814 0.0000 0.0000 9 61.8814 -61.8815 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 -0.4465 0.4465 0.2977 4 0.0000 0.0000 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 -0.7622 -0.0372 0.0000 0.7994 0.5329 9 -0.0372 -0.7622 0.0000 0.7994 0.5329 10 0.0000 0.0000 -0.4297 0.4297 0.2864 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 12.7479 eV 97.26 nm f=0.0000 =2.000 1A -> 2A 0.68973 1A -> 6A 0.15325 1B -> 2B -0.68973 1B -> 6B -0.15325 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.664108128501 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 14.1344 eV 87.72 nm f=0.0000 =2.000 1A -> 3A 0.70378 1B -> 3B -0.70378 Excited state symmetry could not be determined. Excited State 3: 1.000-?Sym 14.2034 eV 87.29 nm f=0.3406 =0.000 1A -> 2A 0.70649 1B -> 2B 0.70649 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 16.0850 eV 77.08 nm f=0.0000 =0.000 1A -> 3A 0.70598 1B -> 3B 0.70598 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 18.5184 eV 66.95 nm f=0.0000 =2.000 1A -> 4A -0.70293 1B -> 4B 0.61516 1B -> 5B 0.34602 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 18.5184 eV 66.95 nm f=0.0000 =2.000 1A -> 5A -0.70293 1B -> 4B 0.34602 1B -> 5B -0.61516 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 21.1799 eV 58.54 nm f=0.0000 =2.000 1A -> 2A -0.15539 1A -> 6A 0.68586 1B -> 2B 0.15539 1B -> 6B -0.68586 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 21.2092 eV 58.46 nm f=0.6370 =0.000 1A -> 4A 0.70146 1B -> 4B 0.52829 1B -> 5B 0.46970 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 21.2092 eV 58.46 nm f=0.6370 =0.000 1A -> 5A 0.70146 1B -> 4B 0.46970 1B -> 5B -0.52829 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 24.3533 eV 50.91 nm f=0.3430 =0.000 1A -> 6A 0.70618 1B -> 6B 0.70618 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 27.9343 eV 44.38 nm f=0.0000 =2.000 1A -> 7A 0.70510 1B -> 7B -0.70510 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 28.2973 eV 43.81 nm f=0.0000 =2.000 1A -> 8A 0.59344 1A -> 9A 0.38361 1B -> 8B -0.56692 1B -> 9B -0.42181 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 28.2973 eV 43.81 nm f=0.0000 =2.000 1A -> 8A 0.38361 1A -> 9A -0.59344 1B -> 8B -0.42181 1B -> 9B 0.56692 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 28.8321 eV 43.00 nm f=0.0000 =0.000 1A -> 8A 0.50658 1A -> 9A 0.49319 1B -> 8B 0.47304 1B -> 9B 0.52544 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 28.8321 eV 43.00 nm f=0.0000 =0.000 1A -> 8A -0.49319 1A -> 9A 0.50658 1B -> 8B -0.52544 1B -> 9B 0.47304 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:56:30 2021, MaxMem= 33554432 cpu: 9.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 2 1.133836 Leave Link 108 at Tue Feb 23 09:56:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.600000( 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 Feb 23 09:56:30 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 0.8819620143 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:56:30 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= 1.19D-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 Feb 23 09:56:30 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:56:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:56:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.886510427549271 Leave Link 401 at Tue Feb 23 09:56:30 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=14338512. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.15232652124099 DIIS: error= 9.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.15232652124099 IErMin= 1 ErrMin= 9.46D-03 ErrMax= 9.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-03 BMatP= 4.02D-03 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 3.640 Goal= None Shift= 0.000 Gap= 3.640 Goal= None Shift= 0.000 GapD= 3.640 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.75D-04 MaxDP=2.80D-03 OVMax= 1.55D-02 Cycle 2 Pass 0 IDiag 1: E= -1.15292692418421 Delta-E= -0.000600402943 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.15292692418421 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 4.02D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.297D-01 0.970D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.294D-01 0.971D+00 Gap= 0.642 Goal= None Shift= 0.000 Gap= 0.642 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=2.51D-04 DE=-6.00D-04 OVMax= 1.47D-03 Cycle 3 Pass 0 IDiag 1: E= -1.15293236547628 Delta-E= -0.000005441292 Rises=F Damp=F DIIS: error= 7.82D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.15293236547628 IErMin= 3 ErrMin= 7.82D-05 ErrMax= 7.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 2.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-02 0.410D-02 0.100D+01 Coeff: -0.531D-02 0.410D-02 0.100D+01 Gap= 0.642 Goal= None Shift= 0.000 Gap= 0.642 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.95D-05 DE=-5.44D-06 OVMax= 1.13D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.15293101831709 Delta-E= 0.000001347159 Rises=F Damp=F DIIS: error= 9.91D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.15293101831709 IErMin= 1 ErrMin= 9.91D-06 ErrMax= 9.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-09 BMatP= 4.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.642 Goal= None Shift= 0.000 Gap= 0.642 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.95D-05 DE= 1.35D-06 OVMax= 7.92D-06 Cycle 5 Pass 1 IDiag 1: E= -1.15293101867490 Delta-E= -0.000000000358 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.15293101867490 IErMin= 2 ErrMin= 4.98D-07 ErrMax= 4.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 4.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.105D+01 Coeff: -0.455D-01 0.105D+01 Gap= 0.642 Goal= None Shift= 0.000 Gap= 0.642 Goal= None Shift= 0.000 RMSDP=5.40D-08 MaxDP=6.40D-07 DE=-3.58D-10 OVMax= 1.14D-06 Cycle 6 Pass 1 IDiag 1: E= -1.15293101867986 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.15D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.15293101867986 IErMin= 3 ErrMin= 5.15D-08 ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 1.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-02-0.110D+00 0.111D+01 Coeff: 0.318D-02-0.110D+00 0.111D+01 Gap= 0.642 Goal= None Shift= 0.000 Gap= 0.642 Goal= None Shift= 0.000 RMSDP=4.55D-09 MaxDP=6.07D-08 DE=-4.96D-12 OVMax= 1.54D-07 SCF Done: E(UCAM-B3LYP) = -1.15293101868 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 1.8898 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.295791269689D+00 PE=-4.001205306642D+00 EE= 6.705210039557D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:56:32 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 0.93707549D+02 **** Warning!!: The largest beta MO coefficient is 0.93707549D+02 Leave Link 801 at Tue Feb 23 09:56:32 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 2 was old state 3 New state 3 was old state 2 Excitation Energies [eV] at current iteration: Root 1 : 12.103298326873930 Root 2 : 13.780966174200810 Root 3 : 13.859600607275900 Root 4 : 15.840907969195570 Root 5 : 18.065595339014310 Root 6 : 18.065595339023530 Root 7 : 20.479125597223100 Root 8 : 20.788388060545970 Root 9 : 20.788388060556310 Root 10 : 23.849690817778080 Root 11 : 27.624993285956890 Root 12 : 28.044109606475050 Root 13 : 28.044109606493250 Root 14 : 28.666506968901000 Root 15 : 28.666506968914420 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.008637282863489 Root 2 not converged, maximum delta is 0.010330476749604 Root 3 not converged, maximum delta is 0.005901742819699 Root 4 not converged, maximum delta is 0.008618040622677 Root 5 not converged, maximum delta is 0.001325305655243 Root 6 not converged, maximum delta is 0.001325305655295 Root 7 not converged, maximum delta is 0.020155005263157 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.036224048407189 Root 11 not converged, maximum delta is 0.038307393430265 Root 12 not converged, maximum delta is 0.037448407194410 Root 13 not converged, maximum delta is 0.037448407194562 Root 14 not converged, maximum delta is 0.043025514981783 Root 15 not converged, maximum delta is 0.043025514981836 Excitation Energies [eV] at current iteration: Root 1 : 12.096286026822610 Change is -0.007012300051321 Root 2 : 13.772075251528990 Change is -0.008890922671811 Root 3 : 13.838546734857620 Change is -0.021053872418275 Root 4 : 15.796439341317110 Change is -0.044468627878461 Root 5 : 18.065184731026110 Change is -0.000410607988198 Root 6 : 18.065184731035330 Change is -0.000410607988198 Root 7 : 20.422919931532170 Change is -0.056205665690927 Root 8 : 20.787691286962800 Change is -0.000696773583173 Root 9 : 20.787691286973180 Change is -0.000696773583139 Root 10 : 23.735766708358080 Change is -0.113924109419997 Root 11 : 27.344402285838340 Change is -0.280591000118543 Root 12 : 27.755633377609230 Change is -0.288476228865823 Root 13 : 27.755633377626320 Change is -0.288476228866929 Root 14 : 28.325412138952840 Change is -0.341094829948154 Root 15 : 28.325412138965040 Change is -0.341094829949381 Iteration 3 Dimension 43 NMult 30 NNew 13 CISAX will form 13 AO SS matrices at one time. NMat= 13 NSing= 13 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001693478037629 Root 5 not converged, maximum delta is 0.001319168637396 Root 6 not converged, maximum delta is 0.001319168637397 Root 7 not converged, maximum delta is 0.003386087942515 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.004381269187859 Root 11 has converged. Root 12 not converged, maximum delta is 0.001062704362193 Root 13 not converged, maximum delta is 0.001062704362127 Root 14 not converged, maximum delta is 0.001086708742562 Root 15 not converged, maximum delta is 0.001086708742516 Excitation Energies [eV] at current iteration: Root 1 : 12.096253587850930 Change is -0.000032438971684 Root 2 : 13.772067423293010 Change is -0.000007828235987 Root 3 : 13.838490722520640 Change is -0.000056012336978 Root 4 : 15.796259202758390 Change is -0.000180138558726 Root 5 : 18.065181934946540 Change is -0.000002796079576 Root 6 : 18.065181934955760 Change is -0.000002796079573 Root 7 : 20.422379712585180 Change is -0.000540218946997 Root 8 : 20.787691286911820 Change is -0.000000000050978 Root 9 : 20.787691286922210 Change is -0.000000000050968 Root 10 : 23.734740683079360 Change is -0.001026025278718 Root 11 : 27.344176426385960 Change is -0.000225859452385 Root 12 : 27.755422610662530 Change is -0.000210766946696 Root 13 : 27.755422610679570 Change is -0.000210766946756 Root 14 : 28.325230780602740 Change is -0.000181358350107 Root 15 : 28.325230780614920 Change is -0.000181358350119 Iteration 4 Dimension 50 NMult 43 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 0.001170915863056 Root 6 not converged, maximum delta is 0.001170915863054 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.001048713754221 Root 13 not converged, maximum delta is 0.001048713754229 Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 12.096253587155690 Change is -0.000000000695237 Root 2 : 13.772067417819200 Change is -0.000000005473802 Root 3 : 13.838490722520670 Change is 0.000000000000024 Root 4 : 15.796256732971110 Change is -0.000002469787278 Root 5 : 18.065181934946550 Change is 0.000000000000015 Root 6 : 18.065181934955780 Change is 0.000000000000015 Root 7 : 20.422377950958160 Change is -0.000001761627020 Root 8 : 20.787691286911810 Change is -0.000000000000006 Root 9 : 20.787691286922200 Change is -0.000000000000012 Root 10 : 23.734734630838160 Change is -0.000006052241203 Root 11 : 27.344176426385950 Change is -0.000000000000012 Root 12 : 27.755422444486000 Change is -0.000000166176526 Root 13 : 27.755422444503160 Change is -0.000000166176399 Root 14 : 28.325230632250950 Change is -0.000000148351787 Root 15 : 28.325230632263230 Change is -0.000000148351690 Convergence on energies, max DE= 6.05D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 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= 4 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= 5 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= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 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= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 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= 10 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= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 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=-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=-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=-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 1.0458 1.0936 0.3690 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 1.1322 0.0459 0.0000 1.2839 0.6539 9 -0.0459 1.1322 0.0000 1.2839 0.6539 10 0.0000 0.0000 0.7695 0.5921 0.3443 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 -0.4575 0.2093 0.2757 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.7190 -0.0292 0.0000 0.5178 0.4518 9 0.0292 -0.7190 0.0000 0.5178 0.4518 10 0.0000 0.0000 -0.5503 0.3029 0.2315 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 0.0165 -0.4076 0.0000 9 0.4076 0.0165 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 0.0108 -0.1090 0.0000 15 -0.1090 -0.0108 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 -0.5187 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.6329 -0.6329 -0.5534 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 -0.4076 -0.0165 9 0.0000 0.0000 0.0000 0.0000 0.0165 -0.4076 10 0.0000 0.0000 -0.6240 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 -1.1093 -0.1095 15 0.0000 0.0000 0.0000 0.0000 -0.1095 1.1093 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -13.2372 13.2373 0.0000 0.0001 9 13.2373 -13.2372 0.0000 0.0001 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 -0.4784 0.4784 0.3190 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.8140 -0.0013 0.0000 0.8153 0.5435 9 -0.0013 -0.8140 0.0000 0.8153 0.5435 10 0.0000 0.0000 -0.4235 0.4235 0.2823 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 12.0963 eV 102.50 nm f=0.0000 =2.000 1A -> 2A 0.68766 1A -> 6A 0.16211 1B -> 2B -0.68766 1B -> 6B -0.16211 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.708401859517 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 13.7721 eV 90.03 nm f=0.3690 =0.000 1A -> 2A 0.70614 1B -> 2B 0.70614 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 13.8385 eV 89.59 nm f=0.0000 =2.000 1A -> 3A 0.70389 1B -> 3B -0.70389 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 15.7963 eV 78.49 nm f=0.0000 =0.000 1A -> 3A 0.70602 1B -> 3B 0.70602 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 18.0652 eV 68.63 nm f=0.0000 =2.000 1A -> 4A -0.57342 1A -> 5A -0.41160 1B -> 4B 0.49631 1B -> 5B 0.50190 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 18.0652 eV 68.63 nm f=0.0000 =2.000 1A -> 4A 0.41160 1A -> 5A -0.57342 1B -> 4B 0.50190 1B -> 5B -0.49631 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 20.4224 eV 60.71 nm f=0.0000 =2.000 1A -> 2A -0.16429 1A -> 6A 0.68392 1B -> 2B 0.16429 1B -> 6B -0.68392 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 20.7877 eV 59.64 nm f=0.6539 =0.000 1A -> 4A 0.64457 1A -> 5A 0.29026 1B -> 4B 0.38760 1B -> 5B 0.59117 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 20.7877 eV 59.64 nm f=0.6539 =0.000 1A -> 4A -0.29026 1A -> 5A 0.64457 1B -> 4B 0.59117 1B -> 5B -0.38760 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 23.7347 eV 52.24 nm f=0.3443 =0.000 1A -> 6A 0.70585 1B -> 6B 0.70585 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 27.3442 eV 45.34 nm f=0.0000 =2.000 1A -> 7A 0.70526 1B -> 7B -0.70526 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 27.7554 eV 44.67 nm f=0.0000 =2.000 1A -> 8A 0.58292 1A -> 9A 0.39940 1B -> 8B -0.63386 1B -> 9B -0.31231 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 27.7554 eV 44.67 nm f=0.0000 =2.000 1A -> 8A -0.39940 1A -> 9A 0.58292 1B -> 8B 0.31231 1B -> 9B -0.63386 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 28.3252 eV 43.77 nm f=0.0000 =0.000 1A -> 8A 0.68723 1A -> 9A 0.16604 1B -> 8B 0.70388 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 28.3252 eV 43.77 nm f=0.0000 =0.000 1A -> 8A 0.16604 1A -> 9A -0.68723 1B -> 9B -0.70388 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:56:41 2021, MaxMem= 33554432 cpu: 9.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 3 1.228322 Leave Link 108 at Tue Feb 23 09:56:41 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 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 Feb 23 09:56:41 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 0.8141187824 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:56:42 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= 1.59D-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 Feb 23 09:56:42 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:56:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:56:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.898491501436759 Leave Link 401 at Tue Feb 23 09:56:42 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=14338512. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.16431555638371 DIIS: error= 8.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16431555638371 IErMin= 1 ErrMin= 8.45D-03 ErrMax= 8.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-03 BMatP= 3.32D-03 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.45D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 3.253 Goal= None Shift= 0.000 Gap= 3.253 Goal= None Shift= 0.000 GapD= 3.253 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.39D-04 MaxDP=2.31D-03 OVMax= 1.47D-02 Cycle 2 Pass 0 IDiag 1: E= -1.16483742828704 Delta-E= -0.000521871903 Rises=F Damp=F DIIS: error= 9.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.16483742828704 IErMin= 2 ErrMin= 9.14D-04 ErrMax= 9.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 3.32D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.14D-03 Coeff-Com: 0.259D-01 0.974D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.256D-01 0.974D+00 Gap= 0.623 Goal= None Shift= 0.000 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.28D-04 DE=-5.22D-04 OVMax= 1.27D-03 Cycle 3 Pass 0 IDiag 1: E= -1.16484153534924 Delta-E= -0.000004107062 Rises=F Damp=F DIIS: error= 6.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.16484153534924 IErMin= 3 ErrMin= 6.46D-05 ErrMax= 6.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-08 BMatP= 1.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-02-0.101D-02 0.101D+01 Coeff: -0.495D-02-0.101D-02 0.101D+01 Gap= 0.622 Goal= None Shift= 0.000 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=2.35D-05 DE=-4.11D-06 OVMax= 9.87D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.16484035253259 Delta-E= 0.000001182817 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16484035253259 IErMin= 1 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.622 Goal= None Shift= 0.000 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=2.35D-05 DE= 1.18D-06 OVMax= 7.92D-06 Cycle 5 Pass 1 IDiag 1: E= -1.16484035306145 Delta-E= -0.000000000529 Rises=F Damp=F DIIS: error= 6.26D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.16484035306145 IErMin= 2 ErrMin= 6.26D-07 ErrMax= 6.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-01 0.103D+01 Coeff: -0.301D-01 0.103D+01 Gap= 0.622 Goal= None Shift= 0.000 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=7.66D-07 DE=-5.29D-10 OVMax= 1.12D-06 Cycle 6 Pass 1 IDiag 1: E= -1.16484035306657 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.98D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.16484035306657 IErMin= 3 ErrMin= 4.98D-08 ErrMax= 4.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 1.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-02-0.135D+00 0.113D+01 Coeff: 0.344D-02-0.135D+00 0.113D+01 Gap= 0.622 Goal= None Shift= 0.000 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=5.31D-09 MaxDP=9.57D-08 DE=-5.12D-12 OVMax= 1.73D-07 SCF Done: E(UCAM-B3LYP) = -1.16484035307 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 1.9458 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.231540963630D+00 PE=-3.860448032266D+00 EE= 6.499479331232D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:56:43 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 0.99640293D+02 **** Warning!!: The largest beta MO coefficient is 0.99640293D+02 Leave Link 801 at Tue Feb 23 09:56:43 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 11.447060025629830 Root 2 : 13.369072884442560 Root 3 : 13.584064794226920 Root 4 : 15.562726875846570 Root 5 : 17.646676628459330 Root 6 : 17.646676628462390 Root 7 : 19.816349756896080 Root 8 : 20.394044215345340 Root 9 : 20.394044215351140 Root 10 : 23.272193975141590 Root 11 : 26.951043850050600 Root 12 : 27.374696644061380 Root 13 : 27.374696644070210 Root 14 : 28.008886548091960 Root 15 : 28.008886548101170 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.004397045396757 Root 2 not converged, maximum delta is 0.006139535479548 Root 3 not converged, maximum delta is 0.005692549506093 Root 4 not converged, maximum delta is 0.006673061564844 Root 5 not converged, maximum delta is 0.001310672225056 Root 6 not converged, maximum delta is 0.001310672225237 Root 7 not converged, maximum delta is 0.034919406112589 Root 8 not converged, maximum delta is 0.001103193609282 Root 9 not converged, maximum delta is 0.001103193609392 Root 10 not converged, maximum delta is 0.042961798528588 Root 11 not converged, maximum delta is 0.029787722296087 Root 12 not converged, maximum delta is 0.039437054629222 Root 13 not converged, maximum delta is 0.039437054629186 Root 14 not converged, maximum delta is 0.030150420120949 Root 15 not converged, maximum delta is 0.030150420120987 Excitation Energies [eV] at current iteration: Root 1 : 11.443244373759950 Change is -0.003815651869881 Root 2 : 13.357657207717810 Change is -0.011415676724745 Root 3 : 13.568187823938220 Change is -0.015876970288703 Root 4 : 15.532317920937760 Change is -0.030408954908809 Root 5 : 17.646333798358120 Change is -0.000342830101212 Root 6 : 17.646333798361130 Change is -0.000342830101260 Root 7 : 19.661083299318130 Change is -0.155266457577947 Root 8 : 20.393646285563720 Change is -0.000397929781616 Root 9 : 20.393646285569470 Change is -0.000397929781661 Root 10 : 23.051647919103870 Change is -0.220546056037717 Root 11 : 26.763108151519910 Change is -0.187935698530687 Root 12 : 27.213949056616460 Change is -0.160747587444917 Root 13 : 27.213949056624760 Change is -0.160747587445449 Root 14 : 27.817030324685060 Change is -0.191856223406900 Root 15 : 27.817030324694120 Change is -0.191856223407051 Iteration 3 Dimension 45 NMult 30 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001309769197513 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.002843659700582 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.003961437161829 Root 11 has converged. Root 12 not converged, maximum delta is 0.007555219555240 Root 13 not converged, maximum delta is 0.007555219555232 Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 11.443236864058090 Change is -0.000007509701860 Root 2 : 13.357650171645430 Change is -0.000007036072387 Root 3 : 13.568130376231080 Change is -0.000057447707135 Root 4 : 15.532206840157060 Change is -0.000111080780707 Root 5 : 17.646331466487940 Change is -0.000002331870174 Root 6 : 17.646331466490970 Change is -0.000002331870165 Root 7 : 19.660261517023660 Change is -0.000821782294467 Root 8 : 20.393645677879470 Change is -0.000000607684250 Root 9 : 20.393645677885220 Change is -0.000000607684257 Root 10 : 23.050982125560980 Change is -0.000665793542897 Root 11 : 26.762875481685350 Change is -0.000232669834559 Root 12 : 27.213790789817740 Change is -0.000158266798728 Root 13 : 27.213790789826150 Change is -0.000158266798613 Root 14 : 27.816904516972440 Change is -0.000125807712623 Root 15 : 27.816904516981580 Change is -0.000125807712538 Iteration 4 Dimension 50 NMult 45 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 0.035579119546204 Root 6 not converged, maximum delta is 0.035579119546204 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.011838772832794 Root 13 not converged, maximum delta is 0.011838772832782 Root 14 not converged, maximum delta is 0.004346084808701 Root 15 not converged, maximum delta is 0.004346084808705 Excitation Energies [eV] at current iteration: Root 1 : 11.443236863978790 Change is -0.000000000079302 Root 2 : 13.357650169543120 Change is -0.000000002102306 Root 3 : 13.568130376231100 Change is 0.000000000000017 Root 4 : 15.532205342028530 Change is -0.000001498128527 Root 5 : 17.646331466487950 Change is 0.000000000000009 Root 6 : 17.646331466490990 Change is 0.000000000000021 Root 7 : 19.660260303057900 Change is -0.000001213965767 Root 8 : 20.393645677879460 Change is -0.000000000000006 Root 9 : 20.393645677885200 Change is -0.000000000000021 Root 10 : 23.050977982599990 Change is -0.000004142960988 Root 11 : 26.762875481685370 Change is 0.000000000000015 Root 12 : 27.213790612689200 Change is -0.000000177128535 Root 13 : 27.213790612697470 Change is -0.000000177128680 Root 14 : 27.816904516965110 Change is -0.000000000007335 Root 15 : 27.816904516974200 Change is -0.000000000007383 Iteration 5 Dimension 54 NMult 50 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.068636521471148 Root 6 not converged, maximum delta is 0.068636521471148 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.011555375527229 Root 13 not converged, maximum delta is 0.011555375527216 Root 14 not converged, maximum delta is 0.001066198147384 Root 15 not converged, maximum delta is 0.001066198147370 Excitation Energies [eV] at current iteration: Root 1 : 11.443236863978780 Change is -0.000000000000012 Root 2 : 13.357650169543170 Change is 0.000000000000045 Root 3 : 13.568130376231070 Change is -0.000000000000030 Root 4 : 15.532205342028500 Change is -0.000000000000030 Root 5 : 17.646331465592300 Change is -0.000000000895654 Root 6 : 17.646331465595310 Change is -0.000000000895675 Root 7 : 19.660260303057880 Change is -0.000000000000015 Root 8 : 20.393645677877650 Change is -0.000000000001816 Root 9 : 20.393645677883390 Change is -0.000000000001810 Root 10 : 23.050977982599990 Change is 0.000000000000000 Root 11 : 26.762875481685400 Change is 0.000000000000036 Root 12 : 27.213790612689100 Change is -0.000000000000103 Root 13 : 27.213790612697540 Change is 0.000000000000066 Root 14 : 27.816904383518390 Change is -0.000000133446714 Root 15 : 27.816904383527500 Change is -0.000000133446695 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 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= 5 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= 6 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= 2.000 S2= 2.000 ExtSpn: IState= 7 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= 8 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= 9 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= 10 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= 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=-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= 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= 1.000 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= 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 1.1026 1.2158 0.3979 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 1.1561 -0.0580 0.0000 1.3400 0.6695 9 0.0580 1.1561 0.0000 1.3400 0.6695 10 0.0000 0.0000 0.7772 0.6040 0.3411 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 -0.4622 0.2137 0.2902 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.7157 0.0359 0.0000 0.5135 0.4568 9 -0.0359 -0.7157 0.0000 0.5135 0.4568 10 0.0000 0.0000 -0.5293 0.2802 0.2205 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 -0.0221 -0.4396 0.0000 9 0.4396 -0.0221 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 0.0014 -0.1284 0.0000 15 -0.1284 -0.0014 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 -0.5678 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.6489 -0.6489 -0.5635 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 -0.4396 0.0221 9 0.0000 0.0000 0.0000 0.0000 -0.0221 -0.4396 10 0.0000 0.0000 -0.6501 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 -1.1337 -0.0125 15 0.0000 0.0000 0.0000 0.0000 -0.0125 1.1337 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 18.0350 -18.0350 0.0000 0.0000 9 -18.0350 18.0350 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 -0.5097 0.5097 0.3398 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.8275 -0.0021 0.0000 0.8296 0.5530 9 -0.0021 -0.8275 0.0000 0.8296 0.5530 10 0.0000 0.0000 -0.4114 0.4114 0.2742 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 11.4432 eV 108.35 nm f=0.0000 =2.000 1A -> 2A 0.68543 1A -> 6A -0.17099 1B -> 2B -0.68543 1B -> 6B 0.17099 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.744309117954 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 13.3577 eV 92.82 nm f=0.3979 =0.000 1A -> 2A 0.70564 1B -> 2B 0.70564 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 13.5681 eV 91.38 nm f=0.0000 =2.000 1A -> 3A 0.70400 1B -> 3B -0.70400 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 15.5322 eV 79.82 nm f=0.0000 =0.000 1A -> 3A 0.70607 1B -> 3B 0.70607 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 17.6463 eV 70.26 nm f=0.0000 =2.000 1A -> 5A -0.70539 1B -> 4B 0.38872 1B -> 5B 0.58923 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 17.6463 eV 70.26 nm f=0.0000 =2.000 1A -> 4A -0.70539 1B -> 4B -0.58923 1B -> 5B 0.38872 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 19.6603 eV 63.06 nm f=0.0000 =2.000 1A -> 2A -0.17331 1A -> 6A -0.68169 1B -> 2B 0.17331 1B -> 6B 0.68169 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 20.3936 eV 60.80 nm f=0.6695 =0.000 1A -> 4A -0.24158 1A -> 5A 0.66436 1B -> 4B 0.55116 1B -> 5B 0.44266 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 20.3936 eV 60.80 nm f=0.6695 =0.000 1A -> 4A 0.66436 1A -> 5A 0.24158 1B -> 4B -0.44266 1B -> 5B 0.55116 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 23.0510 eV 53.79 nm f=0.3411 =0.000 1A -> 6A -0.70537 1B -> 6B -0.70537 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 26.7629 eV 46.33 nm f=0.0000 =2.000 1A -> 7A 0.70534 1B -> 7B -0.70534 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 27.2138 eV 45.56 nm f=0.0000 =2.000 1A -> 9A 0.70623 1B -> 8B -0.66927 1B -> 9B -0.22667 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 27.2138 eV 45.56 nm f=0.0000 =2.000 1A -> 8A 0.70623 1B -> 8B 0.22667 1B -> 9B -0.66927 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 27.8169 eV 44.57 nm f=0.0000 =0.000 1A -> 8A -0.33980 1A -> 9A 0.62000 1B -> 8B 0.69183 1B -> 9B -0.14573 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 27.8169 eV 44.57 nm f=0.0000 =0.000 1A -> 8A -0.62000 1A -> 9A -0.33980 1B -> 8B -0.14573 1B -> 9B -0.69183 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:56:54 2021, MaxMem= 33554432 cpu: 10.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 4 1.322808 Leave Link 108 at Tue Feb 23 09:56:54 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 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 Feb 23 09:56:54 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 0.7559674408 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:56:54 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= 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 Feb 23 09:56:54 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:56:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:56:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.905085230849062 Leave Link 401 at Tue Feb 23 09:56:55 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=14338512. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.17022057262745 DIIS: error= 7.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.17022057262745 IErMin= 1 ErrMin= 7.58D-03 ErrMax= 7.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-03 BMatP= 2.72D-03 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.964 Goal= None Shift= 0.000 Gap= 2.964 Goal= None Shift= 0.000 GapD= 2.964 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.27D-04 MaxDP=2.14D-03 OVMax= 1.39D-02 Cycle 2 Pass 0 IDiag 1: E= -1.17067219590418 Delta-E= -0.000451623277 Rises=F Damp=F DIIS: error= 7.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.17067219590418 IErMin= 2 ErrMin= 7.93D-04 ErrMax= 7.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 2.72D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.93D-03 Coeff-Com: 0.218D-01 0.978D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.217D-01 0.978D+00 Gap= 0.604 Goal= None Shift= 0.000 Gap= 0.604 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.12D-04 DE=-4.52D-04 OVMax= 1.09D-03 Cycle 3 Pass 0 IDiag 1: E= -1.17067528177180 Delta-E= -0.000003085868 Rises=F Damp=F DIIS: error= 5.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.17067528177180 IErMin= 3 ErrMin= 5.38D-05 ErrMax= 5.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02-0.723D-02 0.101D+01 Coeff: -0.467D-02-0.723D-02 0.101D+01 Gap= 0.604 Goal= None Shift= 0.000 Gap= 0.604 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=2.04D-05 DE=-3.09D-06 OVMax= 8.84D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -1.17067397192436 Delta-E= 0.000001309847 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.17067397192436 IErMin= 1 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-09 BMatP= 9.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.604 Goal= None Shift= 0.000 Gap= 0.604 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=2.04D-05 DE= 1.31D-06 OVMax= 7.60D-06 Cycle 5 Pass 1 IDiag 1: E= -1.17067397230706 Delta-E= -0.000000000383 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.17067397230706 IErMin= 2 ErrMin= 5.01D-07 ErrMax= 5.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 9.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-01 0.103D+01 Coeff: -0.310D-01 0.103D+01 Gap= 0.604 Goal= None Shift= 0.000 Gap= 0.604 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=8.23D-07 DE=-3.83D-10 OVMax= 1.12D-06 Cycle 6 Pass 1 IDiag 1: E= -1.17067397231165 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.40D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.17067397231165 IErMin= 3 ErrMin= 4.40D-08 ErrMax= 4.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 1.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-02-0.144D+00 0.114D+01 Coeff: 0.364D-02-0.144D+00 0.114D+01 Gap= 0.604 Goal= None Shift= 0.000 Gap= 0.604 Goal= None Shift= 0.000 RMSDP=5.48D-09 MaxDP=1.06D-07 DE=-4.59D-12 OVMax= 1.74D-07 SCF Done: E(UCAM-B3LYP) = -1.17067397231 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 1.9967 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.174520196033D+00 PE=-3.731713859683D+00 EE= 6.305522504951D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:56:56 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 0.96625274D+02 **** Warning!!: The largest beta MO coefficient is 0.96625274D+02 Leave Link 801 at Tue Feb 23 09:56:56 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 10.794953194422660 Root 2 : 13.005376190696900 Root 3 : 13.334075675663960 Root 4 : 15.313017344406510 Root 5 : 17.260218586390820 Root 6 : 17.260218586393310 Root 7 : 19.310415456281150 Root 8 : 20.025722647691450 Root 9 : 20.025722647696440 Root 10 : 23.221541904667500 Root 11 : 26.336544526636840 Root 12 : 26.777184627710490 Root 13 : 26.777184627716020 Root 14 : 27.431821056443390 Root 15 : 27.431821056453020 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.002321239227599 Root 2 not converged, maximum delta is 0.016237573511072 Root 3 not converged, maximum delta is 0.005616400263567 Root 4 not converged, maximum delta is 0.005573737338370 Root 5 not converged, maximum delta is 0.003822290833338 Root 6 not converged, maximum delta is 0.003822290833335 Root 7 not converged, maximum delta is 0.057268680110136 Root 8 not converged, maximum delta is 0.004926622746471 Root 9 not converged, maximum delta is 0.004926622746471 Root 10 not converged, maximum delta is 0.098745972107374 Root 11 not converged, maximum delta is 0.023237513424223 Root 12 not converged, maximum delta is 0.090553863881338 Root 13 not converged, maximum delta is 0.090553863881379 Root 14 not converged, maximum delta is 0.023493659234140 Root 15 not converged, maximum delta is 0.023493659234085 Excitation Energies [eV] at current iteration: Root 1 : 10.790495822375650 Change is -0.004457372047013 Root 2 : 12.962033180248620 Change is -0.043343010448283 Root 3 : 13.321419182476250 Change is -0.012656493187708 Root 4 : 15.290810601878900 Change is -0.022206742527614 Root 5 : 17.259891911385800 Change is -0.000326675005030 Root 6 : 17.259891911388270 Change is -0.000326675005033 Root 7 : 18.935696431801790 Change is -0.374719024479357 Root 8 : 20.025514002008080 Change is -0.000208645683366 Root 9 : 20.025514002013080 Change is -0.000208645683369 Root 10 : 22.362127117313830 Change is -0.859414787353676 Root 11 : 26.201287426094420 Change is -0.135257100542420 Root 12 : 26.683685776034690 Change is -0.093498851675800 Root 13 : 26.683685776039410 Change is -0.093498851676613 Root 14 : 27.319189165228980 Change is -0.112631891214412 Root 15 : 27.319189165239210 Change is -0.112631891213808 Iteration 3 Dimension 45 NMult 30 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001065768683398 Root 5 not converged, maximum delta is 0.001766417047151 Root 6 not converged, maximum delta is 0.001766417047154 Root 7 not converged, maximum delta is 0.004460844699932 Root 8 not converged, maximum delta is 0.005919037788696 Root 9 not converged, maximum delta is 0.005919037788697 Root 10 not converged, maximum delta is 0.002145239779853 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 : 10.790489752627200 Change is -0.000006069748454 Root 2 : 12.962009165676970 Change is -0.000024014571650 Root 3 : 13.321363848637420 Change is -0.000055333838827 Root 4 : 15.290731780199430 Change is -0.000078821679462 Root 5 : 17.259889503979480 Change is -0.000002407406317 Root 6 : 17.259889503981960 Change is -0.000002407406311 Root 7 : 18.933263500187470 Change is -0.002432931614323 Root 8 : 20.025513627170270 Change is -0.000000374837813 Root 9 : 20.025513627175260 Change is -0.000000374837810 Root 10 : 22.361318666324760 Change is -0.000808450989069 Root 11 : 26.201032415527710 Change is -0.000255010566716 Root 12 : 26.683566704302330 Change is -0.000119071732369 Root 13 : 26.683566704306980 Change is -0.000119071732426 Root 14 : 27.319100266735610 Change is -0.000088898493375 Root 15 : 27.319100266745600 Change is -0.000088898493604 Iteration 4 Dimension 50 NMult 45 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 0.002839160331709 Root 6 not converged, maximum delta is 0.002839160331709 Root 7 has converged. Root 8 not converged, maximum delta is 0.003058654900220 Root 9 not converged, maximum delta is 0.003058654900221 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.004570574969775 Root 15 not converged, maximum delta is 0.004570574969808 Excitation Energies [eV] at current iteration: Root 1 : 10.790489747869500 Change is -0.000000004757691 Root 2 : 12.962009161311960 Change is -0.000000004365006 Root 3 : 13.321363848637400 Change is -0.000000000000023 Root 4 : 15.290730713095960 Change is -0.000001067103479 Root 5 : 17.259889502861110 Change is -0.000000001118364 Root 6 : 17.259889502863560 Change is -0.000000001118403 Root 7 : 18.933258551463380 Change is -0.000004948724091 Root 8 : 20.025513627167710 Change is -0.000000000002559 Root 9 : 20.025513627172740 Change is -0.000000000002532 Root 10 : 22.361318316568720 Change is -0.000000349756037 Root 11 : 26.201032415527670 Change is -0.000000000000039 Root 12 : 26.683566704302250 Change is -0.000000000000079 Root 13 : 26.683566704306920 Change is -0.000000000000066 Root 14 : 27.319100266735590 Change is -0.000000000000018 Root 15 : 27.319100266745820 Change is 0.000000000000211 Convergence on energies, max DE= 4.95D-06. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 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= 2.000 S2= 2.000 ExtSpn: IState= 4 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= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 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= 7 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= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 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= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 11 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= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 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= 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 1.1605 1.3466 0.4276 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 1.1602 0.2200 0.0000 1.3944 0.6841 9 -0.2200 1.1602 0.0000 1.3944 0.6841 10 0.0000 0.0000 0.7819 0.6113 0.3349 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 -0.4659 0.2171 0.3038 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.7009 -0.1329 0.0000 0.5090 0.4611 9 0.1329 -0.7009 0.0000 0.5090 0.4611 10 0.0000 0.0000 -0.5056 0.2556 0.2074 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 0.0879 -0.4636 0.0000 9 0.4636 0.0879 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 0.0023 -0.1485 0.0000 15 -0.1485 -0.0023 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 -0.6163 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.6643 -0.6643 -0.5738 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 -0.4636 -0.0879 9 0.0000 0.0000 0.0000 0.0000 0.0879 -0.4636 10 0.0000 0.0000 -0.6688 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 -1.1515 -0.0181 15 0.0000 0.0000 0.0000 0.0000 -0.0181 1.1515 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -72.1159 72.1159 0.0000 0.0000 9 72.1159 -72.1159 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 -0.5406 0.5406 0.3604 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.8132 -0.0292 0.0000 0.8425 0.5616 9 -0.0292 -0.8132 0.0000 0.8425 0.5616 10 0.0000 0.0000 -0.3953 0.3953 0.2635 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 10.7905 eV 114.90 nm f=0.0000 =2.000 1A -> 2A 0.68328 1A -> 6A -0.17906 1B -> 2B -0.68328 1B -> 6B 0.17906 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.774130753371 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 12.9620 eV 95.65 nm f=0.4276 =0.000 1A -> 2A 0.70497 1B -> 2B 0.70497 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 13.3214 eV 93.07 nm f=0.0000 =2.000 1A -> 3A 0.70412 1B -> 3B -0.70412 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 15.2907 eV 81.08 nm f=0.0000 =0.000 1A -> 3A 0.70611 1B -> 3B 0.70611 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 17.2599 eV 71.83 nm f=0.0000 =2.000 1A -> 5A -0.70019 1B -> 4B 0.62636 1B -> 5B 0.32563 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 17.2599 eV 71.83 nm f=0.0000 =2.000 1A -> 4A -0.70019 1B -> 4B -0.32563 1B -> 5B 0.62636 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 18.9333 eV 65.48 nm f=0.0000 =2.000 1A -> 2A -0.18155 1A -> 6A -0.67953 1B -> 2B 0.18155 1B -> 6B 0.67953 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 20.0255 eV 61.91 nm f=0.6841 =0.000 1A -> 4A 0.19471 1A -> 5A 0.67958 1B -> 4B 0.44702 1B -> 5B 0.54764 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 20.0255 eV 61.91 nm f=0.6841 =0.000 1A -> 4A 0.67958 1A -> 5A -0.19471 1B -> 4B -0.54764 1B -> 5B 0.44702 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 22.3613 eV 55.45 nm f=0.3349 =0.000 1A -> 6A -0.70472 1B -> 6B -0.70472 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 26.2010 eV 47.32 nm f=0.0000 =2.000 1A -> 7A -0.70539 1B -> 7B 0.70539 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 26.6836 eV 46.46 nm f=0.0000 =2.000 1A -> 8A 0.69391 1A -> 9A 0.13332 1B -> 8B -0.53335 1B -> 9B -0.46349 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 26.6836 eV 46.46 nm f=0.0000 =2.000 1A -> 8A -0.13332 1A -> 9A 0.69391 1B -> 8B 0.46349 1B -> 9B -0.53335 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 27.3191 eV 45.38 nm f=0.0000 =0.000 1A -> 8A 0.65562 1A -> 9A -0.26464 1B -> 8B 0.69990 1B -> 9B 0.10003 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 27.3191 eV 45.38 nm f=0.0000 =0.000 1A -> 8A -0.26464 1A -> 9A -0.65562 1B -> 8B 0.10003 1B -> 9B -0.69990 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:57:06 2021, MaxMem= 33554432 cpu: 9.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 5 1.417295 Leave Link 108 at Tue Feb 23 09:57:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 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 Feb 23 09:57:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7055696115 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:57:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 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 Feb 23 09:57:06 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:57:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:57:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.907812567391843 Leave Link 401 at Tue Feb 23 09:57:06 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=14338512. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.17170469019045 DIIS: error= 6.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.17170469019045 IErMin= 1 ErrMin= 6.82D-03 ErrMax= 6.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-03 BMatP= 2.20D-03 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.741 Goal= None Shift= 0.000 Gap= 2.741 Goal= None Shift= 0.000 GapD= 2.741 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.22D-04 MaxDP=2.05D-03 OVMax= 1.30D-02 Cycle 2 Pass 0 IDiag 1: E= -1.17209477384211 Delta-E= -0.000390083652 Rises=F Damp=F DIIS: error= 6.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.17209477384211 IErMin= 2 ErrMin= 6.89D-04 ErrMax= 6.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-06 BMatP= 2.20D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.89D-03 Coeff-Com: 0.185D-01 0.982D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.183D-01 0.982D+00 Gap= 0.586 Goal= None Shift= 0.000 Gap= 0.586 Goal= None Shift= 0.000 RMSDP=9.41D-06 MaxDP=2.01D-04 DE=-3.90D-04 OVMax= 9.36D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.17209545172201 Delta-E= -0.000000677880 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.17209545172201 IErMin= 1 ErrMin= 4.74D-05 ErrMax= 4.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-08 BMatP= 5.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.585 Goal= None Shift= 0.000 Gap= 0.585 Goal= None Shift= 0.000 RMSDP=9.41D-06 MaxDP=2.01D-04 DE=-6.78D-07 OVMax= 8.19D-05 Cycle 4 Pass 1 IDiag 1: E= -1.17209546703366 Delta-E= -0.000000015312 Rises=F Damp=F DIIS: error= 5.32D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.17209546703366 IErMin= 2 ErrMin= 5.32D-06 ErrMax= 5.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-10 BMatP= 5.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-01 0.102D+01 Coeff: -0.234D-01 0.102D+01 Gap= 0.585 Goal= None Shift= 0.000 Gap= 0.585 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=4.82D-06 DE=-1.53D-08 OVMax= 8.66D-06 Cycle 5 Pass 1 IDiag 1: E= -1.17209546725350 Delta-E= -0.000000000220 Rises=F Damp=F DIIS: error= 4.69D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.17209546725350 IErMin= 3 ErrMin= 4.69D-07 ErrMax= 4.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-12 BMatP= 5.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-02-0.460D-01 0.105D+01 Coeff: -0.685D-02-0.460D-01 0.105D+01 Gap= 0.585 Goal= None Shift= 0.000 Gap= 0.585 Goal= None Shift= 0.000 RMSDP=3.94D-08 MaxDP=7.06D-07 DE=-2.20D-10 OVMax= 1.42D-06 Cycle 6 Pass 1 IDiag 1: E= -1.17209546725896 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.37D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.17209546725896 IErMin= 4 ErrMin= 2.37D-08 ErrMax= 2.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-14 BMatP= 7.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.196D-02-0.105D+00 0.111D+01 Coeff: 0.102D-02-0.196D-02-0.105D+00 0.111D+01 Gap= 0.585 Goal= None Shift= 0.000 Gap= 0.585 Goal= None Shift= 0.000 RMSDP=3.56D-09 MaxDP=6.75D-08 DE=-5.46D-12 OVMax= 9.88D-08 SCF Done: E(UCAM-B3LYP) = -1.17209546726 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0429 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.123827285482D+00 PE=-3.613742735444D+00 EE= 6.122503712493D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:57:08 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 0.90011519D+02 **** Warning!!: The largest beta MO coefficient is 0.90011519D+02 Leave Link 801 at Tue Feb 23 09:57:08 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 10.144242978996480 Root 2 : 12.633014644911960 Root 3 : 13.105926622531450 Root 4 : 15.084655503713790 Root 5 : 16.904258304182060 Root 6 : 16.904258304185280 Root 7 : 18.643632966091050 Root 8 : 19.681945431662660 Root 9 : 19.681945431668590 Root 10 : 22.656186074878000 Root 11 : 25.753667568288570 Root 12 : 26.226507601876090 Root 13 : 26.226507601881480 Root 14 : 26.906051873599470 Root 15 : 26.906051873612930 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.003064860384803 Root 2 not converged, maximum delta is 0.018160934362607 Root 3 not converged, maximum delta is 0.005575142398050 Root 4 not converged, maximum delta is 0.004694156191115 Root 5 not converged, maximum delta is 0.003076670454749 Root 6 not converged, maximum delta is 0.003076670454743 Root 7 not converged, maximum delta is 0.052613744666718 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.099934561539862 Root 11 not converged, maximum delta is 0.017810394155384 Root 12 not converged, maximum delta is 0.012567058325964 Root 13 not converged, maximum delta is 0.012567058325953 Root 14 not converged, maximum delta is 0.017761261169529 Root 15 not converged, maximum delta is 0.017761261169582 Excitation Energies [eV] at current iteration: Root 1 : 10.140066322437940 Change is -0.004176656558536 Root 2 : 12.585789098444250 Change is -0.047225546467710 Root 3 : 13.095993478467400 Change is -0.009933144064050 Root 4 : 15.068911870440790 Change is -0.015743633273002 Root 5 : 16.903920308057230 Change is -0.000337996124831 Root 6 : 16.903920308060460 Change is -0.000337996124822 Root 7 : 18.265899741898030 Change is -0.377733224193025 Root 8 : 19.681751591867110 Change is -0.000193839795553 Root 9 : 19.681751591873060 Change is -0.000193839795538 Root 10 : 21.701637852443220 Change is -0.954548222434774 Root 11 : 25.655775565884500 Change is -0.097892002404075 Root 12 : 26.170939331642740 Change is -0.055568270233349 Root 13 : 26.170939331648090 Change is -0.055568270233388 Root 14 : 26.838467745526730 Change is -0.067584128072736 Root 15 : 26.838467745539500 Change is -0.067584128073425 Iteration 3 Dimension 43 NMult 30 NNew 13 CISAX will form 13 AO SS matrices at one time. NMat= 13 NSing= 13 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 0.004642262459701 Root 8 not converged, maximum delta is 0.005972549370467 Root 9 not converged, maximum delta is 0.005972549370468 Root 10 not converged, maximum delta is 0.002303932400142 Root 11 not converged, maximum delta is 0.001046641590764 Root 12 not converged, maximum delta is 0.008357774174064 Root 13 not converged, maximum delta is 0.008357774174066 Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 10.140058997559680 Change is -0.000007324878261 Root 2 : 12.585755628626360 Change is -0.000033469817888 Root 3 : 13.095943092543510 Change is -0.000050385923890 Root 4 : 15.068853768485920 Change is -0.000058101954872 Root 5 : 16.903917705104230 Change is -0.000002602953001 Root 6 : 16.903917705107440 Change is -0.000002602953019 Root 7 : 18.262359049984700 Change is -0.003540691913335 Root 8 : 19.681751591855470 Change is -0.000000000011634 Root 9 : 19.681751591861480 Change is -0.000000000011577 Root 10 : 21.700673399409420 Change is -0.000964453033806 Root 11 : 25.655510880220230 Change is -0.000264685664260 Root 12 : 26.170847792733710 Change is -0.000091538909028 Root 13 : 26.170847792738990 Change is -0.000091538909103 Root 14 : 26.838402502107590 Change is -0.000065243419140 Root 15 : 26.838402502120270 Change is -0.000065243419231 Iteration 4 Dimension 50 NMult 43 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 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.005668423317024 Root 9 not converged, maximum delta is 0.005668423317024 Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.019476367843129 Root 13 not converged, maximum delta is 0.019476367843128 Root 14 not converged, maximum delta is 0.010018118060195 Root 15 not converged, maximum delta is 0.010018118060184 Excitation Energies [eV] at current iteration: Root 1 : 10.140058995569320 Change is -0.000000001990366 Root 2 : 12.585755530929540 Change is -0.000000097696820 Root 3 : 13.095943078621530 Change is -0.000000013921979 Root 4 : 15.068853768485870 Change is -0.000000000000045 Root 5 : 16.903917705103830 Change is -0.000000000000399 Root 6 : 16.903917705107040 Change is -0.000000000000396 Root 7 : 18.262347299888100 Change is -0.000011750096596 Root 8 : 19.681751225023480 Change is -0.000000366831998 Root 9 : 19.681751225029460 Change is -0.000000366832016 Root 10 : 21.700670091729270 Change is -0.000003307680145 Root 11 : 25.655510441539850 Change is -0.000000438680386 Root 12 : 26.170847614365760 Change is -0.000000178367953 Root 13 : 26.170847614371130 Change is -0.000000178367857 Root 14 : 26.838402502049520 Change is -0.000000000058074 Root 15 : 26.838402502062160 Change is -0.000000000058110 Iteration 5 Dimension 52 NMult 50 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. DSYEVD-2 returned Info= 105 IAlg= 4 N= 52 NDim= 52 NE2= 286617 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 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.014406218274324 Root 13 not converged, maximum delta is 0.014406218274318 Root 14 not converged, maximum delta is 0.004631462223118 Root 15 not converged, maximum delta is 0.004631462223126 Excitation Energies [eV] at current iteration: Root 1 : 10.140058995569370 Change is 0.000000000000050 Root 2 : 12.585755530929570 Change is 0.000000000000035 Root 3 : 13.095943078621570 Change is 0.000000000000039 Root 4 : 15.068853768485810 Change is -0.000000000000060 Root 5 : 16.903917705103830 Change is -0.000000000000003 Root 6 : 16.903917705107040 Change is -0.000000000000003 Root 7 : 18.262347299888050 Change is -0.000000000000054 Root 8 : 19.681751225023500 Change is 0.000000000000021 Root 9 : 19.681751225029490 Change is 0.000000000000033 Root 10 : 21.700670091729260 Change is -0.000000000000009 Root 11 : 25.655510441539820 Change is -0.000000000000024 Root 12 : 26.170847614365680 Change is -0.000000000000076 Root 13 : 26.170847614371030 Change is -0.000000000000097 Root 14 : 26.838402406647120 Change is -0.000000095402394 Root 15 : 26.838402406659690 Change is -0.000000095402473 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 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= 6 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= 7 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= 8 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= 9 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= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 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= 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= 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= 1.000 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 1.2196 1.4874 0.4586 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 1.1908 0.1696 0.0000 1.4468 0.6976 9 -0.1696 1.1908 0.0000 1.4468 0.6976 10 0.0000 0.0000 0.7837 0.6142 0.3266 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 -0.4687 0.2197 0.3167 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.7029 -0.1001 0.0000 0.5041 0.4646 9 0.1001 -0.7029 0.0000 0.5041 0.4646 10 0.0000 0.0000 -0.4802 0.2306 0.1928 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 0.0709 -0.4981 0.0000 9 0.4981 0.0709 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 -0.0363 -0.1661 0.0000 15 -0.1661 0.0363 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 -0.6643 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.6793 -0.6793 -0.5837 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 -0.4981 -0.0709 9 0.0000 0.0000 0.0000 0.0000 0.0709 -0.4981 10 0.0000 0.0000 -0.6806 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 -1.1416 0.2495 15 0.0000 0.0000 0.0000 0.0000 0.2495 1.1416 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -59.7330 59.7330 0.0000 0.0000 9 59.7330 -59.7330 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 -0.5716 0.5716 0.3811 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.8370 -0.0170 0.0000 0.8540 0.5693 9 -0.0170 -0.8370 0.0000 0.8540 0.5693 10 0.0000 0.0000 -0.3763 0.3763 0.2509 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 10.1401 eV 122.27 nm f=0.0000 =2.000 1A -> 2A 0.68143 1A -> 6A -0.18564 1B -> 2B -0.68143 1B -> 6B 0.18564 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.799455139683 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 12.5858 eV 98.51 nm f=0.4586 =0.000 1A -> 2A 0.70408 1B -> 2B 0.70408 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 13.0959 eV 94.67 nm f=0.0000 =2.000 1A -> 3A 0.70423 1B -> 3B -0.70423 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 15.0689 eV 82.28 nm f=0.0000 =0.000 1A -> 3A 0.70615 1B -> 3B 0.70615 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 16.9039 eV 73.35 nm f=0.0000 =2.000 1A -> 5A -0.70485 1B -> 4B -0.45891 1B -> 5B 0.53650 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 16.9039 eV 73.35 nm f=0.0000 =2.000 1A -> 4A -0.70485 1B -> 4B 0.53650 1B -> 5B 0.45891 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 18.2623 eV 67.89 nm f=0.0000 =2.000 1A -> 2A -0.18828 1A -> 6A -0.67775 1B -> 2B 0.18828 1B -> 6B 0.67775 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 19.6818 eV 62.99 nm f=0.6976 =0.000 1A -> 4A 0.29276 1A -> 5A 0.64347 1B -> 4B -0.23417 1B -> 5B 0.66703 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 19.6818 eV 62.99 nm f=0.6976 =0.000 1A -> 4A 0.64347 1A -> 5A -0.29276 1B -> 4B 0.66703 1B -> 5B 0.23417 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 21.7007 eV 57.13 nm f=0.3266 =0.000 1A -> 6A -0.70387 1B -> 6B -0.70387 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 25.6555 eV 48.33 nm f=0.0000 =2.000 1A -> 7A -0.70541 1B -> 7B 0.70541 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 26.1708 eV 47.37 nm f=0.0000 =2.000 1A -> 8A -0.65143 1A -> 9A -0.27370 1B -> 8B 0.58720 1B -> 9B 0.39303 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 26.1708 eV 47.37 nm f=0.0000 =2.000 1A -> 8A -0.27370 1A -> 9A 0.65143 1B -> 8B 0.39303 1B -> 9B -0.58720 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 26.8384 eV 46.20 nm f=0.0000 =0.000 1A -> 8A -0.31474 1A -> 9A -0.63310 1B -> 8B -0.18808 1B -> 9B -0.68154 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 26.8384 eV 46.20 nm f=0.0000 =0.000 1A -> 8A 0.63310 1A -> 9A -0.31474 1B -> 8B 0.68154 1B -> 9B -0.18808 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:57:18 2021, MaxMem= 33554432 cpu: 10.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 6 1.511781 Leave Link 108 at Tue Feb 23 09:57:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.800000( 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 Feb 23 09:57:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.6614715107 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:57:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 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 Feb 23 09:57:19 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:57:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:57:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.907750728516230 Leave Link 401 at Tue Feb 23 09:57:19 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=14338512. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.16996200312112 DIIS: error= 6.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16996200312112 IErMin= 1 ErrMin= 6.17D-03 ErrMax= 6.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-03 BMatP= 1.77D-03 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.563 Goal= None Shift= 0.000 Gap= 2.563 Goal= None Shift= 0.000 GapD= 2.563 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.17D-04 MaxDP=1.93D-03 OVMax= 1.23D-02 Cycle 2 Pass 0 IDiag 1: E= -1.17029879037345 Delta-E= -0.000336787252 Rises=F Damp=F DIIS: error= 5.98D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.17029879037345 IErMin= 2 ErrMin= 5.98D-04 ErrMax= 5.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-06 BMatP= 1.77D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.98D-03 Coeff-Com: 0.155D-01 0.985D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.154D-01 0.985D+00 Gap= 0.567 Goal= None Shift= 0.000 Gap= 0.567 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=1.93D-04 DE=-3.37D-04 OVMax= 8.01D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.17029941282807 Delta-E= -0.000000622455 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.17029941282807 IErMin= 1 ErrMin= 3.93D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-08 BMatP= 4.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.567 Goal= None Shift= 0.000 Gap= 0.567 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=1.93D-04 DE=-6.22D-07 OVMax= 7.34D-05 Cycle 4 Pass 1 IDiag 1: E= -1.17029942501966 Delta-E= -0.000000012192 Rises=F Damp=F DIIS: error= 4.59D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.17029942501966 IErMin= 2 ErrMin= 4.59D-06 ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 4.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-01 0.105D+01 Coeff: -0.451D-01 0.105D+01 Gap= 0.567 Goal= None Shift= 0.000 Gap= 0.567 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=5.07D-06 DE=-1.22D-08 OVMax= 8.56D-06 Cycle 5 Pass 1 IDiag 1: E= -1.17029942521924 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.17029942521924 IErMin= 3 ErrMin= 3.63D-07 ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 4.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-02-0.451D-01 0.105D+01 Coeff: -0.564D-02-0.451D-01 0.105D+01 Gap= 0.567 Goal= None Shift= 0.000 Gap= 0.567 Goal= None Shift= 0.000 RMSDP=3.61D-08 MaxDP=6.76D-07 DE=-2.00D-10 OVMax= 1.26D-06 Cycle 6 Pass 1 IDiag 1: E= -1.17029942522364 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.17029942522364 IErMin= 4 ErrMin= 2.05D-08 ErrMax= 2.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-14 BMatP= 4.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.977D-03-0.297D-02-0.965D-01 0.110D+01 Coeff: 0.977D-03-0.297D-02-0.965D-01 0.110D+01 Gap= 0.567 Goal= None Shift= 0.000 Gap= 0.567 Goal= None Shift= 0.000 RMSDP=3.19D-09 MaxDP=6.28D-08 DE=-4.41D-12 OVMax= 8.55D-08 SCF Done: E(UCAM-B3LYP) = -1.17029942522 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0849 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.078687864021D+00 PE=-3.505421071848D+00 EE= 5.949622718654D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:57:20 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 0.81778856D+02 **** Warning!!: The largest beta MO coefficient is 0.81778856D+02 Leave Link 801 at Tue Feb 23 09:57:20 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 9.498531840840648 Root 2 : 12.260244527658440 Root 3 : 12.896899845332900 Root 4 : 14.873890923646180 Root 5 : 16.576797699776660 Root 6 : 16.576797699778110 Root 7 : 17.914671753685680 Root 8 : 19.361093632109710 Root 9 : 19.361093632116460 Root 10 : 21.743076859670530 Root 11 : 25.183202931845840 Root 12 : 25.709997180611370 Root 13 : 25.709997180614740 Root 14 : 26.416731885404820 Root 15 : 26.416731885411500 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.004453168245009 Root 2 not converged, maximum delta is 0.012987050321147 Root 3 not converged, maximum delta is 0.005555699913158 Root 4 not converged, maximum delta is 0.004082554844598 Root 5 not converged, maximum delta is 0.003079268202195 Root 6 not converged, maximum delta is 0.003079268202193 Root 7 not converged, maximum delta is 0.040092020597489 Root 8 not converged, maximum delta is 0.001189413337223 Root 9 not converged, maximum delta is 0.001189413337229 Root 10 not converged, maximum delta is 0.078176148085010 Root 11 not converged, maximum delta is 0.013469401695314 Root 12 not converged, maximum delta is 0.039791488151096 Root 13 not converged, maximum delta is 0.039791488151076 Root 14 not converged, maximum delta is 0.013124467440757 Root 15 not converged, maximum delta is 0.013124467440825 Excitation Energies [eV] at current iteration: Root 1 : 9.494463141302223 Change is -0.004068699538426 Root 2 : 12.227641177627550 Change is -0.032603350030891 Root 3 : 12.889385350788790 Change is -0.007514494544117 Root 4 : 14.863271234994450 Change is -0.010619688651733 Root 5 : 16.576424228367650 Change is -0.000373471409007 Root 6 : 16.576424228369110 Change is -0.000373471409001 Root 7 : 17.650430483954440 Change is -0.264241269731247 Root 8 : 19.360729692532720 Change is -0.000363939576988 Root 9 : 19.360729692539530 Change is -0.000363939576939 Root 10 : 21.073381100884080 Change is -0.669695758786452 Root 11 : 25.115101511462600 Change is -0.068101420383245 Root 12 : 25.676685731754640 Change is -0.033311448856731 Root 13 : 25.676685731757990 Change is -0.033311448856755 Root 14 : 26.375932819785530 Change is -0.040799065619289 Root 15 : 26.375932819791860 Change is -0.040799065619642 Iteration 3 Dimension 45 NMult 30 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 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 0.097674739314050 Root 6 not converged, maximum delta is 0.097674739314048 Root 7 not converged, maximum delta is 0.003800227126679 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.002585185998627 Root 11 not converged, maximum delta is 0.001104175647551 Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.003751700629814 Root 15 not converged, maximum delta is 0.003751700629814 Excitation Energies [eV] at current iteration: Root 1 : 9.494454793230984 Change is -0.000008348071237 Root 2 : 12.227613178133080 Change is -0.000027999494470 Root 3 : 12.889341842078730 Change is -0.000043508710059 Root 4 : 14.863228689510520 Change is -0.000042545483926 Root 5 : 16.576421438251670 Change is -0.000002790115986 Root 6 : 16.576421438253010 Change is -0.000002790116097 Root 7 : 17.648351591005760 Change is -0.002078892948682 Root 8 : 19.360729157011900 Change is -0.000000535520822 Root 9 : 19.360729157018710 Change is -0.000000535520819 Root 10 : 21.072529394687990 Change is -0.000851706196092 Root 11 : 25.114860189341940 Change is -0.000241322120663 Root 12 : 25.676615083906420 Change is -0.000070647848219 Root 13 : 25.676615083909770 Change is -0.000070647848219 Root 14 : 26.375883496462660 Change is -0.000049323322869 Root 15 : 26.375883496469100 Change is -0.000049323322764 Iteration 4 Dimension 50 NMult 45 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 0.091659007036504 Root 6 not converged, maximum delta is 0.091659007036508 Root 7 has converged. Root 8 not converged, maximum delta is 0.002017913540202 Root 9 not converged, maximum delta is 0.002017913540205 Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.053061169974544 Root 13 not converged, maximum delta is 0.053061169974551 Root 14 not converged, maximum delta is 0.005418911808324 Root 15 not converged, maximum delta is 0.005418911808317 Excitation Energies [eV] at current iteration: Root 1 : 9.494454792506215 Change is -0.000000000724770 Root 2 : 12.227613065145470 Change is -0.000000112987609 Root 3 : 12.889341828903310 Change is -0.000000013175414 Root 4 : 14.863228689510520 Change is -0.000000000000003 Root 5 : 16.576421438251660 Change is -0.000000000000003 Root 6 : 16.576421438253100 Change is 0.000000000000085 Root 7 : 17.648343335525740 Change is -0.000008255480011 Root 8 : 19.360729157011940 Change is 0.000000000000039 Root 9 : 19.360729157018680 Change is -0.000000000000024 Root 10 : 21.072523167801760 Change is -0.000006226886225 Root 11 : 25.114859768537390 Change is -0.000000420804543 Root 12 : 25.676615083905920 Change is -0.000000000000495 Root 13 : 25.676615083909250 Change is -0.000000000000517 Root 14 : 26.375883422214260 Change is -0.000000074248405 Root 15 : 26.375883422220460 Change is -0.000000074248638 Iteration 5 Dimension 52 NMult 50 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 0.005129994979055 Root 6 not converged, maximum delta is 0.005129994979053 Root 7 has converged. Root 8 not converged, maximum delta is 0.001446133205303 Root 9 not converged, maximum delta is 0.001446133205304 Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.052496743322215 Root 13 not converged, maximum delta is 0.052496743322220 Root 14 not converged, maximum delta is 0.025609144055650 Root 15 not converged, maximum delta is 0.025609144055646 Excitation Energies [eV] at current iteration: Root 1 : 9.494454792506234 Change is 0.000000000000020 Root 2 : 12.227613065145490 Change is 0.000000000000018 Root 3 : 12.889341828903330 Change is 0.000000000000020 Root 4 : 14.863228689510540 Change is 0.000000000000018 Root 5 : 16.576421438251660 Change is -0.000000000000009 Root 6 : 16.576421438253100 Change is 0.000000000000000 Root 7 : 17.648343335525770 Change is 0.000000000000021 Root 8 : 19.360729157011900 Change is -0.000000000000033 Root 9 : 19.360729157018700 Change is 0.000000000000012 Root 10 : 21.072523167801730 Change is -0.000000000000033 Root 11 : 25.114859768537380 Change is -0.000000000000012 Root 12 : 25.676614929661810 Change is -0.000000154244113 Root 13 : 25.676614929665140 Change is -0.000000154244110 Root 14 : 26.375883422214270 Change is 0.000000000000006 Root 15 : 26.375883422220550 Change is 0.000000000000094 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 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= 5 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= 6 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= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 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= 9 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= 10 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= 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= 2.000 S2= 2.000 ExtSpn: IState= 12 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= 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= 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= 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 1.2799 1.6380 0.4907 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 1.2219 0.0631 0.0000 1.4971 0.7101 9 -0.0631 1.2219 0.0000 1.4971 0.7101 10 0.0000 0.0000 0.7828 0.6128 0.3164 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 -0.4707 0.2215 0.3287 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.7054 -0.0364 0.0000 0.4989 0.4675 9 0.0364 -0.7054 0.0000 0.4989 0.4675 10 0.0000 0.0000 -0.4535 0.2056 0.1770 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 0.0275 -0.5332 0.0000 9 0.5332 0.0275 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 -0.0459 -0.1871 0.0000 15 -0.1871 0.0459 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 -0.7116 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.6937 -0.6937 -0.5935 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 -0.5332 -0.0275 9 0.0000 0.0000 0.0000 0.0000 0.0275 -0.5332 10 0.0000 0.0000 -0.6855 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 -1.1505 0.2824 15 0.0000 0.0000 0.0000 0.0000 0.2824 1.1505 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -23.7966 23.7966 0.0000 0.0000 9 23.7966 -23.7966 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 -0.6024 0.6024 0.4016 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.8620 -0.0023 0.0000 0.8643 0.5762 9 -0.0023 -0.8620 0.0000 0.8643 0.5762 10 0.0000 0.0000 -0.3550 0.3550 0.2366 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 9.4945 eV 130.59 nm f=0.0000 =2.000 1A -> 2A 0.68005 1A -> 6A -0.19039 1B -> 2B -0.68005 1B -> 6B 0.19039 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.821384616584 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 12.2276 eV 101.40 nm f=0.4907 =0.000 1A -> 2A 0.70298 1B -> 2B 0.70298 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.8893 eV 96.19 nm f=0.0000 =2.000 1A -> 3A 0.70433 1B -> 3B -0.70433 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.8632 eV 83.42 nm f=0.0000 =0.000 1A -> 3A 0.70618 1B -> 3B 0.70618 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 16.5764 eV 74.80 nm f=0.0000 =2.000 1A -> 4A -0.63311 1A -> 5A -0.31253 1B -> 4B 0.70353 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 16.5764 eV 74.80 nm f=0.0000 =2.000 1A -> 4A 0.31253 1A -> 5A -0.63311 1B -> 5B 0.70353 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 17.6483 eV 70.25 nm f=0.0000 =2.000 1A -> 2A -0.19313 1A -> 6A -0.67648 1B -> 2B 0.19313 1B -> 6B 0.67648 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 19.3607 eV 64.04 nm f=0.7101 =0.000 1A -> 4A 0.49089 1A -> 5A 0.50873 1B -> 4B 0.64285 1B -> 5B 0.29415 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 19.3607 eV 64.04 nm f=0.7101 =0.000 1A -> 4A -0.50873 1A -> 5A 0.49089 1B -> 4B -0.29415 1B -> 5B 0.64285 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 21.0725 eV 58.84 nm f=0.3164 =0.000 1A -> 6A -0.70283 1B -> 6B -0.70283 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 25.1149 eV 49.37 nm f=0.0000 =2.000 1A -> 7A -0.70541 1B -> 7B 0.70541 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 25.6766 eV 48.29 nm f=0.0000 =2.000 1A -> 8A -0.70183 1B -> 8B 0.60434 1B -> 9B 0.36611 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 25.6766 eV 48.29 nm f=0.0000 =2.000 1A -> 9A 0.70183 1B -> 8B 0.36611 1B -> 9B -0.60434 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 26.3759 eV 47.01 nm f=0.0000 =0.000 1A -> 9A -0.70195 1B -> 8B 0.21479 1B -> 9B -0.67361 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 26.3759 eV 47.01 nm f=0.0000 =0.000 1A -> 8A 0.70195 1B -> 8B 0.67361 1B -> 9B 0.21479 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:57:31 2021, MaxMem= 33554432 cpu: 10.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 7 1.606267 Leave Link 108 at Tue Feb 23 09:57:31 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 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 Feb 23 09:57:31 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 0.6225614219 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:57:31 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= 6.46D-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 Feb 23 09:57:31 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:57:31 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:57:31 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.905675304749713 Leave Link 401 at Tue Feb 23 09:57:32 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=14338512. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.16586604429454 DIIS: error= 5.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16586604429454 IErMin= 1 ErrMin= 5.62D-03 ErrMax= 5.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 1.44D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.415 Goal= None Shift= 0.000 Gap= 2.415 Goal= None Shift= 0.000 GapD= 2.415 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.12D-04 MaxDP=1.77D-03 OVMax= 1.15D-02 Cycle 2 Pass 0 IDiag 1: E= -1.16615686688038 Delta-E= -0.000290822586 Rises=F Damp=F DIIS: error= 5.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.16615686688038 IErMin= 2 ErrMin= 5.19D-04 ErrMax= 5.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-06 BMatP= 1.44D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.19D-03 Coeff-Com: 0.125D-01 0.988D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.124D-01 0.988D+00 Gap= 0.549 Goal= None Shift= 0.000 Gap= 0.549 Goal= None Shift= 0.000 RMSDP=7.82D-06 MaxDP=1.88D-04 DE=-2.91D-04 OVMax= 6.85D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.16615765497475 Delta-E= -0.000000788094 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16615765497475 IErMin= 1 ErrMin= 3.25D-05 ErrMax= 3.25D-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= 0.549 Goal= None Shift= 0.000 Gap= 0.549 Goal= None Shift= 0.000 RMSDP=7.82D-06 MaxDP=1.88D-04 DE=-7.88D-07 OVMax= 6.69D-05 Cycle 4 Pass 1 IDiag 1: E= -1.16615766506238 Delta-E= -0.000000010088 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.16615766506238 IErMin= 2 ErrMin= 4.02D-06 ErrMax= 4.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-10 BMatP= 3.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-01 0.107D+01 Coeff: -0.684D-01 0.107D+01 Gap= 0.549 Goal= None Shift= 0.000 Gap= 0.549 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=5.33D-06 DE=-1.01D-08 OVMax= 8.68D-06 Cycle 5 Pass 1 IDiag 1: E= -1.16615766524945 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.16615766524945 IErMin= 3 ErrMin= 2.68D-07 ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 4.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02-0.453D-01 0.105D+01 Coeff: -0.386D-02-0.453D-01 0.105D+01 Gap= 0.549 Goal= None Shift= 0.000 Gap= 0.549 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=6.22D-07 DE=-1.87D-10 OVMax= 1.07D-06 Cycle 6 Pass 1 IDiag 1: E= -1.16615766525274 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.16615766525274 IErMin= 4 ErrMin= 1.82D-08 ErrMax= 1.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-14 BMatP= 3.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.915D-03-0.411D-02-0.846D-01 0.109D+01 Coeff: 0.915D-03-0.411D-02-0.846D-01 0.109D+01 Gap= 0.549 Goal= None Shift= 0.000 Gap= 0.549 Goal= None Shift= 0.000 RMSDP=2.83D-09 MaxDP=5.71D-08 DE=-3.30D-12 OVMax= 7.27D-08 SCF Done: E(UCAM-B3LYP) = -1.16615766525 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.1230 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.038439676257D+00 PE=-3.405772206809D+00 EE= 5.786134434294D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:57:33 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 0.68774277D+02 **** Warning!!: The largest beta MO coefficient is 0.68774277D+02 Leave Link 801 at Tue Feb 23 09:57:33 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 8.860993496854997 Root 2 : 11.905202599122040 Root 3 : 12.705184621275860 Root 4 : 14.678437084575980 Root 5 : 16.275926881424120 Root 6 : 16.275926881427020 Root 7 : 17.252840680115480 Root 8 : 19.061319664005660 Root 9 : 19.061319664013480 Root 10 : 20.881911086877630 Root 11 : 24.615311364083760 Root 12 : 25.218924123267450 Root 13 : 25.218924123270280 Root 14 : 25.954263547150850 Root 15 : 25.954263547157210 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.005414979427581 Root 2 not converged, maximum delta is 0.007802680685438 Root 3 not converged, maximum delta is 0.005498579019484 Root 4 not converged, maximum delta is 0.004147414742053 Root 5 not converged, maximum delta is 0.001718761566176 Root 6 not converged, maximum delta is 0.001718761566173 Root 7 not converged, maximum delta is 0.028091954392119 Root 8 not converged, maximum delta is 0.001198350648893 Root 9 not converged, maximum delta is 0.001198350648722 Root 10 not converged, maximum delta is 0.055881133745414 Root 11 not converged, maximum delta is 0.010262378580584 Root 12 not converged, maximum delta is 0.008984104493384 Root 13 not converged, maximum delta is 0.008984104493393 Root 14 not converged, maximum delta is 0.009527268762412 Root 15 not converged, maximum delta is 0.009527268762306 Excitation Energies [eV] at current iteration: Root 1 : 8.856852629496576 Change is -0.004140867358423 Root 2 : 11.886101654203480 Change is -0.019100944918567 Root 3 : 12.699618847068950 Change is -0.005565774206913 Root 4 : 14.671558531359080 Change is -0.006878553216897 Root 5 : 16.275349542867930 Change is -0.000577338556189 Root 6 : 16.275349542870830 Change is -0.000577338556183 Root 7 : 17.088377123051370 Change is -0.164463557064109 Root 8 : 19.060701155393210 Change is -0.000618508612454 Root 9 : 19.060701155401030 Change is -0.000618508612451 Root 10 : 20.475085766823880 Change is -0.406825320053744 Root 11 : 24.569888851688670 Change is -0.045422512395091 Root 12 : 25.198913515722290 Change is -0.020010607545153 Root 13 : 25.198913515725070 Change is -0.020010607545201 Root 14 : 25.929374136385540 Change is -0.024889410765312 Root 15 : 25.929374136391820 Change is -0.024889410765384 Iteration 3 Dimension 45 NMult 30 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 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 0.003105306456458 Root 8 not converged, maximum delta is 0.001029579596855 Root 9 not converged, maximum delta is 0.001029579596854 Root 10 not converged, maximum delta is 0.002775586001465 Root 11 has converged. Root 12 not converged, maximum delta is 0.006515950002624 Root 13 not converged, maximum delta is 0.006515950002622 Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 8.856844509684198 Change is -0.000008119812377 Root 2 : 11.886082241415100 Change is -0.000019412788379 Root 3 : 12.699582084829990 Change is -0.000036762238956 Root 4 : 14.671529458034120 Change is -0.000029073324965 Root 5 : 16.275346354776210 Change is -0.000003188091722 Root 6 : 16.275346354779130 Change is -0.000003188091701 Root 7 : 17.087363035032450 Change is -0.001014088018920 Root 8 : 19.060700328272970 Change is -0.000000827120243 Root 9 : 19.060700328280810 Change is -0.000000827120219 Root 10 : 20.474444641449810 Change is -0.000641125374072 Root 11 : 24.569714673714030 Change is -0.000174177974635 Root 12 : 25.198860823292570 Change is -0.000052692429721 Root 13 : 25.198860823295360 Change is -0.000052692429712 Root 14 : 25.929336258325890 Change is -0.000037878059657 Root 15 : 25.929336258332210 Change is -0.000037878059612 Iteration 4 Dimension 49 NMult 45 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.004914185383907 Root 6 not converged, maximum delta is 0.004914185383908 Root 7 has converged. Root 8 not converged, maximum delta is 0.001173242307976 Root 9 not converged, maximum delta is 0.001173242307978 Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.005667081273734 Root 13 not converged, maximum delta is 0.005667081273744 Root 14 not converged, maximum delta is 0.010172428859521 Root 15 not converged, maximum delta is 0.010172428859517 Excitation Energies [eV] at current iteration: Root 1 : 8.856844509443873 Change is -0.000000000240325 Root 2 : 11.886082158506000 Change is -0.000000082909095 Root 3 : 12.699582084830010 Change is 0.000000000000020 Root 4 : 14.671529458034110 Change is -0.000000000000006 Root 5 : 16.275346354776250 Change is 0.000000000000036 Root 6 : 16.275346354779150 Change is 0.000000000000015 Root 7 : 17.087358335371960 Change is -0.000004699660493 Root 8 : 19.060700328273020 Change is 0.000000000000057 Root 9 : 19.060700328280800 Change is -0.000000000000009 Root 10 : 20.474438617504550 Change is -0.000006023945259 Root 11 : 24.569714673714050 Change is 0.000000000000018 Root 12 : 25.198860710159650 Change is -0.000000113132927 Root 13 : 25.198860710162450 Change is -0.000000113132915 Root 14 : 25.929336258320660 Change is -0.000000000005229 Root 15 : 25.929336258326930 Change is -0.000000000005275 Iteration 5 Dimension 53 NMult 49 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.004224790152925 Root 6 not converged, maximum delta is 0.004224790152925 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.003185105496164 Root 13 not converged, maximum delta is 0.003185105496181 Root 14 not converged, maximum delta is 0.003864380791630 Root 15 not converged, maximum delta is 0.003864380791617 Excitation Energies [eV] at current iteration: Root 1 : 8.856844509443892 Change is 0.000000000000018 Root 2 : 11.886082158505990 Change is -0.000000000000008 Root 3 : 12.699582084829990 Change is -0.000000000000029 Root 4 : 14.671529458034130 Change is 0.000000000000015 Root 5 : 16.275346353396960 Change is -0.000000001379282 Root 6 : 16.275346353399860 Change is -0.000000001379285 Root 7 : 17.087358335371980 Change is 0.000000000000018 Root 8 : 19.060700328271590 Change is -0.000000000001432 Root 9 : 19.060700328279410 Change is -0.000000000001393 Root 10 : 20.474438617504560 Change is 0.000000000000009 Root 11 : 24.569714673714080 Change is 0.000000000000033 Root 12 : 25.198860710159620 Change is -0.000000000000027 Root 13 : 25.198860710162410 Change is -0.000000000000039 Root 14 : 25.929336207170720 Change is -0.000000051149935 Root 15 : 25.929336207177020 Change is -0.000000051149917 Convergence on energies, max DE= 5.11D-08. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 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= 5 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= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 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= 8 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= 9 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= 10 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= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 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= 1.33D-15 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= 1.33D-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=-1.67D-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 1.3410 1.7984 0.5237 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 1.2092 0.2883 0.0000 1.5452 0.7216 9 -0.2883 1.2092 0.0000 1.5452 0.7216 10 0.0000 0.0000 0.7791 0.6071 0.3045 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 -0.4717 0.2225 0.3396 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.6834 -0.1629 0.0000 0.4936 0.4698 9 0.1629 -0.6834 0.0000 0.4936 0.4698 10 0.0000 0.0000 -0.4257 0.1812 0.1606 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 0.1308 -0.5489 0.0000 9 0.5489 0.1308 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 -0.0088 -0.2163 0.0000 15 -0.2163 0.0088 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 -0.7576 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7077 -0.7077 -0.6024 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 -0.5489 -0.1308 9 0.0000 0.0000 0.0000 0.0000 0.1308 -0.5489 10 0.0000 0.0000 -0.6838 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 -1.1990 0.0490 15 0.0000 0.0000 0.0000 0.0000 0.0490 1.1990 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -111.8863 111.8863 0.0000 0.0000 9 111.8863 -111.8863 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 -0.6325 0.6325 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 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.8264 -0.0470 0.0000 0.8733 0.5822 9 -0.0470 -0.8264 0.0000 0.8733 0.5822 10 0.0000 0.0000 -0.3317 0.3317 0.2211 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 8.8568 eV 139.99 nm f=0.0000 =2.000 1A -> 2A 0.67922 1A -> 6A -0.19316 1B -> 2B -0.67922 1B -> 6B 0.19316 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.840674604382 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 11.8861 eV 104.31 nm f=0.5237 =0.000 1A -> 2A 0.70167 1B -> 2B 0.70167 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.6996 eV 97.63 nm f=0.0000 =2.000 1A -> 3A 0.70442 1B -> 3B -0.70442 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.6715 eV 84.51 nm f=0.0000 =0.000 1A -> 3A 0.70621 1B -> 3B 0.70621 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 16.2753 eV 76.18 nm f=0.0000 =2.000 1A -> 4A -0.45494 1A -> 5A -0.54000 1B -> 4B -0.31786 1B -> 5B 0.63050 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 16.2753 eV 76.18 nm f=0.0000 =2.000 1A -> 4A -0.54000 1A -> 5A 0.45494 1B -> 4B 0.63050 1B -> 5B 0.31786 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 17.0874 eV 72.56 nm f=0.0000 =2.000 1A -> 2A -0.19596 1A -> 6A -0.67579 1B -> 2B 0.19596 1B -> 6B 0.67579 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 19.0607 eV 65.05 nm f=0.7216 =0.000 1A -> 4A 0.52183 1A -> 5A 0.47695 1B -> 4B -0.23360 1B -> 5B 0.66725 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 19.0607 eV 65.05 nm f=0.7216 =0.000 1A -> 4A 0.47695 1A -> 5A -0.52183 1B -> 4B 0.66725 1B -> 5B 0.23360 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 20.4744 eV 60.56 nm f=0.3045 =0.000 1A -> 6A -0.70158 1B -> 6B -0.70158 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 24.5697 eV 50.46 nm f=0.0000 =2.000 1A -> 7A -0.70539 1B -> 7B 0.70539 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 25.1989 eV 49.20 nm f=0.0000 =2.000 1A -> 8A -0.65364 1A -> 9A -0.26834 1B -> 8B 0.40857 1B -> 9B 0.57647 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 25.1989 eV 49.20 nm f=0.0000 =2.000 1A -> 8A 0.26834 1A -> 9A -0.65364 1B -> 8B -0.57647 1B -> 9B 0.40857 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 25.9293 eV 47.82 nm f=0.0000 =0.000 1A -> 8A -0.68775 1A -> 9A 0.16399 1B -> 8B -0.66874 1B -> 9B -0.22950 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 25.9293 eV 47.82 nm f=0.0000 =0.000 1A -> 8A 0.16399 1A -> 9A 0.68775 1B -> 8B -0.22950 1B -> 9B 0.66874 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:57:43 2021, MaxMem= 33554432 cpu: 10.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 8 1.700754 Leave Link 108 at Tue Feb 23 09:57:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.900000( 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 Feb 23 09:57:43 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 0.5879746762 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:57:44 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= 9.11D-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 Feb 23 09:57:44 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:57:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:57:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.902152515917531 Leave Link 401 at Tue Feb 23 09:57:44 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=14338512. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.16006327486371 DIIS: error= 5.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16006327486371 IErMin= 1 ErrMin= 5.16D-03 ErrMax= 5.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.287 Goal= None Shift= 0.000 Gap= 2.287 Goal= None Shift= 0.000 GapD= 2.287 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.07D-04 MaxDP=1.58D-03 OVMax= 1.08D-02 Cycle 2 Pass 0 IDiag 1: E= -1.16031457937048 Delta-E= -0.000251304507 Rises=F Damp=F DIIS: error= 4.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.16031457937048 IErMin= 2 ErrMin= 4.50D-04 ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.50D-03 Coeff-Com: 0.919D-02 0.991D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.915D-02 0.991D+00 Gap= 0.532 Goal= None Shift= 0.000 Gap= 0.532 Goal= None Shift= 0.000 RMSDP=7.33D-06 MaxDP=1.85D-04 DE=-2.51D-04 OVMax= 5.88D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.16031516576854 Delta-E= -0.000000586398 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.16031516576854 IErMin= 1 ErrMin= 2.72D-05 ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.531 Goal= None Shift= 0.000 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=7.33D-06 MaxDP=1.85D-04 DE=-5.86D-07 OVMax= 6.24D-05 Cycle 4 Pass 1 IDiag 1: E= -1.16031517448117 Delta-E= -0.000000008713 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.16031517448117 IErMin= 2 ErrMin= 3.60D-06 ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-10 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.898D-01 0.109D+01 Coeff: -0.898D-01 0.109D+01 Gap= 0.531 Goal= None Shift= 0.000 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=5.66D-06 DE=-8.71D-09 OVMax= 8.87D-06 Cycle 5 Pass 1 IDiag 1: E= -1.16031517465990 Delta-E= -0.000000000179 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.16031517465990 IErMin= 3 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 3.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02-0.489D-01 0.105D+01 Coeff: -0.173D-02-0.489D-01 0.105D+01 Gap= 0.531 Goal= None Shift= 0.000 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=5.65D-07 DE=-1.79D-10 OVMax= 9.05D-07 Cycle 6 Pass 1 IDiag 1: E= -1.16031517466228 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.53D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.16031517466228 IErMin= 4 ErrMin= 1.53D-08 ErrMax= 1.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-14 BMatP= 2.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D-03-0.477D-02-0.732D-01 0.108D+01 Coeff: 0.856D-03-0.477D-02-0.732D-01 0.108D+01 Gap= 0.531 Goal= None Shift= 0.000 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=2.47D-09 MaxDP=5.04D-08 DE=-2.38D-12 OVMax= 6.02D-08 SCF Done: E(UCAM-B3LYP) = -1.16031517466 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.1574 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.002516663181D+00 PE=-3.313941980831D+00 EE= 5.631354667761D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:57:45 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 0.54008758D+02 **** Warning!!: The largest beta MO coefficient is 0.54008758D+02 Leave Link 801 at Tue Feb 23 09:57:45 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 8.234838121650503 Root 2 : 11.570773382199760 Root 3 : 12.529344623554400 Root 4 : 14.497033070167630 Root 5 : 15.999396738675540 Root 6 : 15.999396738678490 Root 7 : 16.675774470945720 Root 8 : 18.780721432097490 Root 9 : 18.780721432105780 Root 10 : 20.144968362707920 Root 11 : 24.048636471373370 Root 12 : 24.747487338745230 Root 13 : 24.747487338750030 Root 14 : 25.511290762931740 Root 15 : 25.511290762938020 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.005842694820311 Root 2 not converged, maximum delta is 0.004741514062253 Root 3 not converged, maximum delta is 0.005391345362746 Root 4 not converged, maximum delta is 0.004069588667096 Root 5 not converged, maximum delta is 0.001902191852321 Root 6 not converged, maximum delta is 0.001902191852315 Root 7 not converged, maximum delta is 0.018733957105109 Root 8 not converged, maximum delta is 0.001375035346382 Root 9 not converged, maximum delta is 0.001375035346464 Root 10 not converged, maximum delta is 0.038503770842311 Root 11 not converged, maximum delta is 0.008072268092533 Root 12 not converged, maximum delta is 0.006352008100636 Root 13 not converged, maximum delta is 0.006352008100672 Root 14 not converged, maximum delta is 0.007442141134316 Root 15 not converged, maximum delta is 0.007442141134328 Excitation Energies [eV] at current iteration: Root 1 : 8.230763433203249 Change is -0.004074688447253 Root 2 : 11.560019366388710 Change is -0.010754015811049 Root 3 : 12.525269195345420 Change is -0.004075428208976 Root 4 : 14.492506450418820 Change is -0.004526619748803 Root 5 : 15.998656761307500 Change is -0.000739977368038 Root 6 : 15.998656761310460 Change is -0.000739977368029 Root 7 : 16.576043553446930 Change is -0.099730917498790 Root 8 : 18.779902258060100 Change is -0.000819174037388 Root 9 : 18.779902258068410 Change is -0.000819174037373 Root 10 : 19.906166798232100 Change is -0.238801564475820 Root 11 : 24.019582651063570 Change is -0.029053820309800 Root 12 : 24.735245322201720 Change is -0.012242016543502 Root 13 : 24.735245322206510 Change is -0.012242016543523 Root 14 : 25.496140979825180 Change is -0.015149783106563 Root 15 : 25.496140979831420 Change is -0.015149783106605 Iteration 3 Dimension 45 NMult 30 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 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 0.003695886512301 Root 6 not converged, maximum delta is 0.003695886512297 Root 7 not converged, maximum delta is 0.002437623415807 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.002657886920965 Root 11 has converged. Root 12 not converged, maximum delta is 0.008536032919597 Root 13 not converged, maximum delta is 0.008536032919597 Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 8.230756300462849 Change is -0.000007132740401 Root 2 : 11.560007091753860 Change is -0.000012274634851 Root 3 : 12.525240528038960 Change is -0.000028667306461 Root 4 : 14.492486339179400 Change is -0.000020111239430 Root 5 : 15.998653484901090 Change is -0.000003276406416 Root 6 : 15.998653484904050 Change is -0.000003276406407 Root 7 : 16.575536662313250 Change is -0.000506891133683 Root 8 : 18.779901176321370 Change is -0.000001081738741 Root 9 : 18.779901176329650 Change is -0.000001081738762 Root 10 : 19.905712366049420 Change is -0.000454432182685 Root 11 : 24.019484281933660 Change is -0.000098369129904 Root 12 : 24.735208937451080 Change is -0.000036384750647 Root 13 : 24.735208937455860 Change is -0.000036384750647 Root 14 : 25.496113609843680 Change is -0.000027369981500 Root 15 : 25.496113609850100 Change is -0.000027369981313 Iteration 4 Dimension 51 NMult 45 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 0.004843762941985 Root 6 not converged, maximum delta is 0.004843762941984 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.031842231333253 Root 13 not converged, maximum delta is 0.031842231333250 Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 8.230756300348920 Change is -0.000000000113928 Root 2 : 11.560007045572330 Change is -0.000000046181535 Root 3 : 12.525240528038930 Change is -0.000000000000032 Root 4 : 14.492486339179300 Change is -0.000000000000094 Root 5 : 15.998653482440710 Change is -0.000000002460378 Root 6 : 15.998653482443670 Change is -0.000000002460381 Root 7 : 16.575534131487490 Change is -0.000002530825753 Root 8 : 18.779901176314520 Change is -0.000000000006843 Root 9 : 18.779901176322800 Change is -0.000000000006855 Root 10 : 19.905708113138400 Change is -0.000004252911024 Root 11 : 24.019484281933640 Change is -0.000000000000027 Root 12 : 24.735208865953620 Change is -0.000000071497461 Root 13 : 24.735208865958360 Change is -0.000000071497503 Root 14 : 25.496113609841150 Change is -0.000000000002535 Root 15 : 25.496113609847340 Change is -0.000000000002761 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 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= 6 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= 7 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= 8 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= 9 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= 10 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= 11 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= 12 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= 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= 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 1.4029 1.9681 0.5574 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 1.2151 -0.3388 0.0000 1.5911 0.7321 9 0.3388 1.2151 0.0000 1.5911 0.7321 10 0.0000 0.0000 0.7729 0.5974 0.2913 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 -0.4716 0.2224 0.3491 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.6730 0.1876 0.0000 0.4881 0.4715 9 -0.1876 -0.6730 0.0000 0.4881 0.4715 10 0.0000 0.0000 -0.3972 0.1578 0.1438 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 -0.1596 -0.5723 0.0000 9 0.5723 -0.1596 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 -0.0666 -0.2319 0.0000 15 -0.2319 0.0666 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 -0.8022 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7214 -0.7214 -0.6102 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 -0.5723 0.1596 9 0.0000 0.0000 0.0000 0.0000 -0.1596 -0.5723 10 0.0000 0.0000 -0.6755 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 -1.1673 0.3354 15 0.0000 0.0000 0.0000 0.0000 0.3354 1.1673 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 8 137.1062 -137.1062 0.0000 0.0000 9 -137.1062 137.1062 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 -0.6617 0.6617 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 -0.8177 -0.0636 0.0000 0.8813 0.5875 9 -0.0636 -0.8177 0.0000 0.8813 0.5875 10 0.0000 0.0000 -0.3070 0.3070 0.2047 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 8.2308 eV 150.64 nm f=0.0000 =2.000 1A -> 2A 0.67896 1A -> 4A -0.19396 1B -> 2B -0.67896 1B -> 4B 0.19396 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.857840433115 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 11.5600 eV 107.25 nm f=0.5574 =0.000 1A -> 2A 0.70016 1B -> 2B 0.70016 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.5252 eV 98.99 nm f=0.0000 =2.000 1A -> 3A 0.70451 1B -> 3B -0.70451 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.4925 eV 85.55 nm f=0.0000 =0.000 1A -> 3A 0.70624 1B -> 3B 0.70624 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 15.9987 eV 77.50 nm f=0.0000 =2.000 1A -> 5A -0.11774 1A -> 6A -0.69625 1B -> 5B -0.24312 1B -> 6B 0.66297 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 15.9987 eV 77.50 nm f=0.0000 =2.000 1A -> 5A -0.69625 1A -> 6A 0.11774 1B -> 5B 0.66297 1B -> 6B 0.24312 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 16.5755 eV 74.80 nm f=0.0000 =2.000 1A -> 2A -0.19680 1A -> 4A -0.67569 1B -> 2B 0.19680 1B -> 4B 0.67569 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 18.7799 eV 66.02 nm f=0.7321 =0.000 1A -> 5A -0.11308 1A -> 6A 0.69787 1B -> 5B -0.44434 1B -> 6B 0.54988 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 18.7799 eV 66.02 nm f=0.7321 =0.000 1A -> 5A 0.69787 1A -> 6A 0.11308 1B -> 5B 0.54988 1B -> 6B 0.44434 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 19.9057 eV 62.29 nm f=0.2913 =0.000 1A -> 4A -0.70015 1B -> 4B -0.70015 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 24.0195 eV 51.62 nm f=0.0000 =2.000 1A -> 7A -0.70535 1B -> 7B 0.70535 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 24.7352 eV 50.12 nm f=0.0000 =2.000 1A -> 8A -0.31593 1A -> 9A -0.63200 1B -> 9B 0.70310 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 24.7352 eV 50.12 nm f=0.0000 =2.000 1A -> 8A -0.63200 1A -> 9A 0.31593 1B -> 8B 0.70310 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 25.4961 eV 48.63 nm f=0.0000 =0.000 1A -> 8A 0.18840 1A -> 9A -0.68147 1B -> 8B 0.41890 1B -> 9B -0.56957 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 25.4961 eV 48.63 nm f=0.0000 =0.000 1A -> 8A 0.68147 1A -> 9A 0.18840 1B -> 8B 0.56957 1B -> 9B 0.41890 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:57:55 2021, MaxMem= 33554432 cpu: 9.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 9 1.795240 Leave Link 108 at Tue Feb 23 09:57:55 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 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 Feb 23 09:57:55 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 0.5570286406 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:57:55 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= 1.26D-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 Feb 23 09:57:55 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:57:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:57:56 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.897600238701237 Leave Link 401 at Tue Feb 23 09:57:56 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=14338484. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.15303602470767 DIIS: error= 4.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.15303602470767 IErMin= 1 ErrMin= 4.76D-03 ErrMax= 4.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-04 BMatP= 9.71D-04 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.176 Goal= None Shift= 0.000 Gap= 2.176 Goal= None Shift= 0.000 GapD= 2.176 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.03D-04 MaxDP=1.42D-03 OVMax= 1.02D-02 Cycle 2 Pass 0 IDiag 1: E= -1.15325349891613 Delta-E= -0.000217474208 Rises=F Damp=F DIIS: error= 3.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.15325349891613 IErMin= 2 ErrMin= 3.91D-04 ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-06 BMatP= 9.71D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 Coeff-Com: 0.558D-02 0.994D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.556D-02 0.994D+00 Gap= 0.514 Goal= None Shift= 0.000 Gap= 0.514 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=1.84D-04 DE=-2.17D-04 OVMax= 5.10D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.15325424032361 Delta-E= -0.000000741407 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.15325424032361 IErMin= 1 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.514 Goal= None Shift= 0.000 Gap= 0.514 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=1.84D-04 DE=-7.41D-07 OVMax= 5.88D-05 Cycle 4 Pass 1 IDiag 1: E= -1.15325424801899 Delta-E= -0.000000007695 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.15325424801899 IErMin= 2 ErrMin= 3.26D-06 ErrMax= 3.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.514 Goal= None Shift= 0.000 Gap= 0.514 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=5.94D-06 DE=-7.70D-09 OVMax= 9.07D-06 Cycle 5 Pass 1 IDiag 1: E= -1.15325424819153 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.15325424819153 IErMin= 3 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 3.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D-03-0.570D-01 0.106D+01 Coeff: 0.942D-03-0.570D-01 0.106D+01 Gap= 0.514 Goal= None Shift= 0.000 Gap= 0.514 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=5.04D-07 DE=-1.73D-10 OVMax= 7.47D-07 Cycle 6 Pass 1 IDiag 1: E= -1.15325424819331 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.20D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.15325424819331 IErMin= 4 ErrMin= 1.20D-08 ErrMax= 1.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-15 BMatP= 1.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-03-0.507D-02-0.597D-01 0.106D+01 Coeff: 0.782D-03-0.507D-02-0.597D-01 0.106D+01 Gap= 0.514 Goal= None Shift= 0.000 Gap= 0.514 Goal= None Shift= 0.000 RMSDP=2.07D-09 MaxDP=4.28D-08 DE=-1.77D-12 OVMax= 4.78D-08 SCF Done: E(UCAM-B3LYP) = -1.15325424819 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.1884 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 9.704334116118D-01 PE=-3.229182077988D+00 EE= 5.484657775622D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:57:57 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 0.41879810D+02 **** Warning!!: The largest beta MO coefficient is 0.41879810D+02 Leave Link 801 at Tue Feb 23 09:57:57 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 7.623251581554862 Root 2 : 11.254961648356260 Root 3 : 12.368614391838450 Root 4 : 14.328653667712990 Root 5 : 15.745271416789630 Root 6 : 15.745271416795090 Root 7 : 16.170886332586620 Root 8 : 18.517659887173760 Root 9 : 18.517659887182740 Root 10 : 19.509088370912510 Root 11 : 23.489950672522250 Root 12 : 24.292275709734380 Root 13 : 24.292275709739980 Root 14 : 25.084334153032960 Root 15 : 25.084334153039010 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.005918727804393 Root 2 not converged, maximum delta is 0.003192033770695 Root 3 not converged, maximum delta is 0.005110795650295 Root 4 not converged, maximum delta is 0.003851299431538 Root 5 not converged, maximum delta is 0.001126124290749 Root 6 not converged, maximum delta is 0.001126124290623 Root 7 not converged, maximum delta is 0.012601469558531 Root 8 not converged, maximum delta is 0.001649547045018 Root 9 not converged, maximum delta is 0.001649547044908 Root 10 not converged, maximum delta is 0.026322592261584 Root 11 not converged, maximum delta is 0.006320241404125 Root 12 not converged, maximum delta is 0.004545772244979 Root 13 not converged, maximum delta is 0.004545772245000 Root 14 not converged, maximum delta is 0.005686091145741 Root 15 not converged, maximum delta is 0.005686091145691 Excitation Energies [eV] at current iteration: Root 1 : 7.619682220157447 Change is -0.003569361397414 Root 2 : 11.248615676081280 Change is -0.006345972274988 Root 3 : 12.365289921593510 Change is -0.003324470244936 Root 4 : 14.325462404654030 Change is -0.003191263058967 Root 5 : 15.744452333002550 Change is -0.000819083787082 Root 6 : 15.744452333008040 Change is -0.000819083787055 Root 7 : 16.109787379672910 Change is -0.061098952913706 Root 8 : 18.516738828733820 Change is -0.000921058439945 Root 9 : 18.516738828742790 Change is -0.000921058439951 Root 10 : 19.367756268151150 Change is -0.141332102761358 Root 11 : 23.471817152877230 Change is -0.018133519645019 Root 12 : 24.284491013313270 Change is -0.007784696421110 Root 13 : 24.284491013318870 Change is -0.007784696421107 Root 14 : 25.074867729963690 Change is -0.009466423069273 Root 15 : 25.074867729969800 Change is -0.009466423069210 Iteration 3 Dimension 45 NMult 30 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 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 0.001830694373311 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.002329647610236 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 : 7.619679744544644 Change is -0.000002475612803 Root 2 : 11.248607834075930 Change is -0.000007842005344 Root 3 : 12.365263239767640 Change is -0.000026681825868 Root 4 : 14.325447564669690 Change is -0.000014839984334 Root 5 : 15.744449035902160 Change is -0.000003297100389 Root 6 : 15.744449035907630 Change is -0.000003297100410 Root 7 : 16.109535069455060 Change is -0.000252310217852 Root 8 : 18.516737839963310 Change is -0.000000988770511 Root 9 : 18.516737839972290 Change is -0.000000988770493 Root 10 : 19.367444543946070 Change is -0.000311724205076 Root 11 : 23.471768863913320 Change is -0.000048288963912 Root 12 : 24.284468452009480 Change is -0.000022561303794 Root 13 : 24.284468452015140 Change is -0.000022561303736 Root 14 : 25.074848851367810 Change is -0.000018878595877 Root 15 : 25.074848851373930 Change is -0.000018878595871 Iteration 4 Dimension 47 NMult 45 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. 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 : 7.619679744534205 Change is -0.000000000010439 Root 2 : 11.248607809768640 Change is -0.000000024307296 Root 3 : 12.365263239767650 Change is 0.000000000000003 Root 4 : 14.325447564669720 Change is 0.000000000000024 Root 5 : 15.744449035902160 Change is 0.000000000000000 Root 6 : 15.744449035907630 Change is 0.000000000000006 Root 7 : 16.109533620982360 Change is -0.000001448472693 Root 8 : 18.516737839963300 Change is -0.000000000000009 Root 9 : 18.516737839972290 Change is -0.000000000000003 Root 10 : 19.367441748099560 Change is -0.000002795846512 Root 11 : 23.471768863913320 Change is -0.000000000000003 Root 12 : 24.284468452009500 Change is 0.000000000000015 Root 13 : 24.284468452015100 Change is -0.000000000000036 Root 14 : 25.074848851367810 Change is 0.000000000000000 Root 15 : 25.074848851373870 Change is -0.000000000000054 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 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= 4 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= 5 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= 2.000 S2= 2.000 ExtSpn: IState= 6 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= 2.000 S2= 2.000 ExtSpn: IState= 7 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= 2.000 S2= 2.000 ExtSpn: IState= 8 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= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 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= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.89D-15 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=-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=-9.99D-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 1.4652 2.1469 0.5917 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 1.2689 0.1575 0.0000 1.6349 0.7417 9 -0.1575 1.2689 0.0000 1.6349 0.7417 10 0.0000 0.0000 0.7643 0.5842 0.2772 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 -0.4706 0.2215 0.3571 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.6893 -0.0856 0.0000 0.4825 0.4727 9 0.0856 -0.6893 0.0000 0.4825 0.4727 10 0.0000 0.0000 -0.3683 0.1356 0.1270 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 0.0768 -0.6188 0.0000 9 0.6188 0.0768 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 0.0481 -0.2627 0.0000 15 -0.2627 -0.0481 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 -0.8448 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7348 -0.7348 -0.6170 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 -0.6188 -0.0768 9 0.0000 0.0000 0.0000 0.0000 0.0768 -0.6188 10 0.0000 0.0000 -0.6611 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 -1.2084 -0.2213 15 0.0000 0.0000 0.0000 0.0000 -0.2213 1.2084 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -68.9290 68.9290 0.0000 0.0000 9 68.9290 -68.9290 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 -0.6895 0.6895 0.4597 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.8747 -0.0135 0.0000 0.8882 0.5921 9 -0.0135 -0.8747 0.0000 0.8882 0.5921 10 0.0000 0.0000 -0.2815 0.2815 0.1876 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 7.6197 eV 162.72 nm f=0.0000 =2.000 1A -> 2A 0.67923 1A -> 4A -0.19292 1B -> 2B -0.67923 1B -> 4B 0.19292 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.873236157838 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 11.2486 eV 110.22 nm f=0.5917 =0.000 1A -> 2A 0.69849 1A -> 4A 0.10575 1B -> 2B 0.69849 1B -> 4B 0.10575 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.3653 eV 100.27 nm f=0.0000 =2.000 1A -> 3A 0.70459 1B -> 3B -0.70459 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.3254 eV 86.55 nm f=0.0000 =0.000 1A -> 3A 0.70626 1B -> 3B 0.70626 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 15.7444 eV 78.75 nm f=0.0000 =2.000 1A -> 5A -0.61746 1A -> 6A -0.34269 1B -> 5B 0.68597 1B -> 6B 0.16775 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 15.7444 eV 78.75 nm f=0.0000 =2.000 1A -> 5A 0.34269 1A -> 6A -0.61746 1B -> 5B -0.16775 1B -> 6B 0.68597 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 16.1095 eV 76.96 nm f=0.0000 =2.000 1A -> 2A -0.19577 1A -> 4A -0.67613 1B -> 2B 0.19577 1B -> 4B 0.67613 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 18.5167 eV 66.96 nm f=0.7417 =0.000 1A -> 5A 0.60666 1A -> 6A 0.36303 1B -> 5B 0.68092 1B -> 6B 0.19022 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 18.5167 eV 66.96 nm f=0.7417 =0.000 1A -> 5A -0.36303 1A -> 6A 0.60666 1B -> 5B -0.19022 1B -> 6B 0.68092 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 19.3674 eV 64.02 nm f=0.2772 =0.000 1A -> 2A 0.10432 1A -> 4A -0.69857 1B -> 2B 0.10432 1B -> 4B -0.69857 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 23.4718 eV 52.82 nm f=0.0000 =2.000 1A -> 7A -0.70529 1B -> 7B 0.70529 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 24.2845 eV 51.05 nm f=0.0000 =2.000 1A -> 8A -0.44585 1A -> 9A -0.54813 1B -> 8B 0.61885 1B -> 9B 0.34095 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 24.2845 eV 51.05 nm f=0.0000 =2.000 1A -> 8A -0.54813 1A -> 9A 0.44585 1B -> 8B -0.34095 1B -> 9B 0.61885 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 25.0748 eV 49.45 nm f=0.0000 =0.000 1A -> 8A -0.27760 1A -> 9A -0.65026 1B -> 8B -0.68934 1B -> 9B -0.15717 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 25.0748 eV 49.45 nm f=0.0000 =0.000 1A -> 8A 0.65026 1A -> 9A -0.27760 1B -> 8B -0.15717 1B -> 9B 0.68934 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:58:06 2021, MaxMem= 33554432 cpu: 8.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 10 1.889726 Leave Link 108 at Tue Feb 23 09:58:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 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 Feb 23 09:58:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.5291772086 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:58:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.71D-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 Feb 23 09:58:07 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:58:07 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:58:07 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.892329396512964 Leave Link 401 at Tue Feb 23 09:58:07 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14338484. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.14514922458263 DIIS: error= 4.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.14514922458263 IErMin= 1 ErrMin= 4.41D-03 ErrMax= 4.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-04 BMatP= 8.07D-04 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 2.077 Goal= None Shift= 0.000 Gap= 2.077 Goal= None Shift= 0.000 GapD= 2.077 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.97D-05 MaxDP=1.45D-03 OVMax= 9.57D-03 Cycle 2 Pass 0 IDiag 1: E= -1.14533778511988 Delta-E= -0.000188560537 Rises=F Damp=F DIIS: error= 3.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.14533778511988 IErMin= 2 ErrMin= 3.40D-04 ErrMax= 3.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-06 BMatP= 8.07D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.40D-03 Coeff-Com: 0.169D-02 0.998D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.169D-02 0.998D+00 Gap= 0.497 Goal= None Shift= 0.000 Gap= 0.497 Goal= None Shift= 0.000 RMSDP=7.03D-06 MaxDP=1.85D-04 DE=-1.89D-04 OVMax= 4.48D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.14533837622613 Delta-E= -0.000000591106 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.14533837622613 IErMin= 1 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.497 Goal= None Shift= 0.000 Gap= 0.497 Goal= None Shift= 0.000 RMSDP=7.03D-06 MaxDP=1.85D-04 DE=-5.91D-07 OVMax= 5.60D-05 Cycle 4 Pass 1 IDiag 1: E= -1.14533838316206 Delta-E= -0.000000006936 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.14533838316206 IErMin= 2 ErrMin= 2.99D-06 ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D+00 0.112D+01 Coeff: -0.124D+00 0.112D+01 Gap= 0.497 Goal= None Shift= 0.000 Gap= 0.497 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=6.11D-06 DE=-6.94D-09 OVMax= 9.16D-06 Cycle 5 Pass 1 IDiag 1: E= -1.14533838332823 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.14533838332823 IErMin= 3 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 2.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-02-0.721D-01 0.107D+01 Coeff: 0.425D-02-0.721D-01 0.107D+01 Gap= 0.497 Goal= None Shift= 0.000 Gap= 0.497 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=4.57D-07 DE=-1.66D-10 OVMax= 6.26D-07 Cycle 6 Pass 1 IDiag 1: E= -1.14533838332966 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.85D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.14533838332966 IErMin= 4 ErrMin= 8.85D-09 ErrMax= 8.85D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-15 BMatP= 1.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-03-0.492D-02-0.448D-01 0.105D+01 Coeff: 0.679D-03-0.492D-02-0.448D-01 0.105D+01 Gap= 0.497 Goal= None Shift= 0.000 Gap= 0.497 Goal= None Shift= 0.000 RMSDP=1.67D-09 MaxDP=3.54D-08 DE=-1.43D-12 OVMax= 3.70D-08 SCF Done: E(UCAM-B3LYP) = -1.14533838333 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.2162 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 9.417712701564D-01 PE=-3.150833907049D+00 EE= 5.345470449728D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:58:08 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 0.33585620D+02 **** Warning!!: The largest beta MO coefficient is 0.33585620D+02 Leave Link 801 at Tue Feb 23 09:58:08 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 7.030223163045230 Root 2 : 10.955647891897690 Root 3 : 12.221567411487940 Root 4 : 14.172361689028770 Root 5 : 15.511905759296160 Root 6 : 15.511905759305550 Root 7 : 15.724222936265860 Root 8 : 18.271067025745960 Root 9 : 18.271067025761330 Root 10 : 18.946414902632730 Root 11 : 22.947785704222390 Root 12 : 23.851600289856560 Root 13 : 23.851600289868860 Root 14 : 24.671746302950310 Root 15 : 24.671746302968600 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.005666623498976 Root 2 not converged, maximum delta is 0.002793392996733 Root 3 not converged, maximum delta is 0.004795155775465 Root 4 not converged, maximum delta is 0.003526438774583 Root 5 not converged, maximum delta is 0.001143312335848 Root 6 not converged, maximum delta is 0.001143312335697 Root 7 not converged, maximum delta is 0.009489449307474 Root 8 not converged, maximum delta is 0.001846546400228 Root 9 not converged, maximum delta is 0.001846546400201 Root 10 not converged, maximum delta is 0.018444989691955 Root 11 not converged, maximum delta is 0.004788771468263 Root 12 not converged, maximum delta is 0.003338991486979 Root 13 not converged, maximum delta is 0.003338991486887 Root 14 not converged, maximum delta is 0.004352861334503 Root 15 not converged, maximum delta is 0.004352861334311 Excitation Energies [eV] at current iteration: Root 1 : 7.026742702241850 Change is -0.003480460803381 Root 2 : 10.951338642453190 Change is -0.004309249444500 Root 3 : 12.218710623810740 Change is -0.002856787677195 Root 4 : 14.169855640804690 Change is -0.002506048224070 Root 5 : 15.511104628329420 Change is -0.000801130966738 Root 6 : 15.511104628338790 Change is -0.000801130966765 Root 7 : 15.686138839759780 Change is -0.038084096506083 Root 8 : 18.269948421205940 Change is -0.001118604540029 Root 9 : 18.269948421221340 Change is -0.001118604539993 Root 10 : 18.861118057218660 Change is -0.085296845414075 Root 11 : 22.936643964977430 Change is -0.011141739244964 Root 12 : 23.846811478448410 Change is -0.004788811408145 Root 13 : 23.846811478460800 Change is -0.004788811408054 Root 14 : 24.665679262510260 Change is -0.006067040440058 Root 15 : 24.665679262528620 Change is -0.006067040439982 Iteration 3 Dimension 45 NMult 30 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 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 0.001019843654085 Root 6 not converged, maximum delta is 0.001019843654083 Root 7 not converged, maximum delta is 0.001441314734761 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.001975300991967 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.001851866927599 Root 15 not converged, maximum delta is 0.001851866927595 Excitation Energies [eV] at current iteration: Root 1 : 7.026739494666380 Change is -0.000003207575469 Root 2 : 10.951333312416330 Change is -0.000005330036863 Root 3 : 12.218686993901500 Change is -0.000023629909246 Root 4 : 14.169843514166080 Change is -0.000012126638613 Root 5 : 15.511101424050740 Change is -0.000003204278675 Root 6 : 15.511101424060160 Change is -0.000003204278633 Root 7 : 15.685992392607520 Change is -0.000146447152255 Root 8 : 18.269946780268390 Change is -0.000001640937547 Root 9 : 18.269946780283780 Change is -0.000001640937559 Root 10 : 18.860905417466910 Change is -0.000212639751747 Root 11 : 22.936624909225560 Change is -0.000019055751864 Root 12 : 23.846797742372750 Change is -0.000013736075655 Root 13 : 23.846797742385110 Change is -0.000013736075697 Root 14 : 24.665666749512390 Change is -0.000012512997862 Root 15 : 24.665666749530890 Change is -0.000012512997735 Iteration 4 Dimension 51 NMult 45 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. DSYEVD-2 returned Info= 103 IAlg= 4 N= 51 NDim= 51 NE2= 292237 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 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.003477727849915 Root 15 not converged, maximum delta is 0.003477727849914 Excitation Energies [eV] at current iteration: Root 1 : 7.026739494665938 Change is -0.000000000000443 Root 2 : 10.951333299113750 Change is -0.000000013302577 Root 3 : 12.218686993901510 Change is 0.000000000000012 Root 4 : 14.169843514166120 Change is 0.000000000000036 Root 5 : 15.511101420729290 Change is -0.000000003321459 Root 6 : 15.511101420738690 Change is -0.000000003321465 Root 7 : 15.685991557886610 Change is -0.000000834720912 Root 8 : 18.269946780247880 Change is -0.000000000020504 Root 9 : 18.269946780263280 Change is -0.000000000020501 Root 10 : 18.860903620262430 Change is -0.000001797204478 Root 11 : 22.936624909225570 Change is 0.000000000000009 Root 12 : 23.846797742368960 Change is -0.000000000003794 Root 13 : 23.846797742381180 Change is -0.000000000003924 Root 14 : 24.665666739373960 Change is -0.000000010138438 Root 15 : 24.665666739392400 Change is -0.000000010138486 Convergence on energies, max DE= 1.80D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 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= 5 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= 6 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= 7 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= 8 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= 9 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= 10 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= 11 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= 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= 1.55D-15 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 1.5279 2.3346 0.6264 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 1.2684 -0.2602 0.0000 1.6765 0.7504 9 0.2602 1.2684 0.0000 1.6765 0.7504 10 0.0000 0.0000 0.7535 0.5677 0.2623 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 -0.4685 0.2195 0.3636 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.6764 0.1388 0.0000 0.4768 0.4735 9 -0.1388 -0.6764 0.0000 0.4768 0.4735 10 0.0000 0.0000 -0.3392 0.1151 0.1107 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 -0.1311 -0.6391 0.0000 9 0.6391 -0.1311 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 -0.0366 -0.2914 0.0000 15 -0.2914 0.0366 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 -0.8854 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7479 -0.7479 -0.6228 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 -0.6391 0.1311 9 0.0000 0.0000 0.0000 0.0000 -0.1311 -0.6391 10 0.0000 0.0000 -0.6410 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 -1.2321 0.1549 15 0.0000 0.0000 0.0000 0.0000 0.1549 1.2321 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 8 117.6037 -117.6037 0.0000 0.0000 9 -117.6037 117.6037 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 -0.7159 0.7159 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 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.8580 -0.0361 0.0000 0.8941 0.5961 9 -0.0361 -0.8580 0.0000 0.8941 0.5961 10 0.0000 0.0000 -0.2556 0.2556 0.1704 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 7.0267 eV 176.45 nm f=0.0000 =2.000 1A -> 2A 0.67997 1A -> 4A -0.19027 1B -> 2B -0.67997 1B -> 4B 0.19027 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.887110447158 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 10.9513 eV 113.21 nm f=0.6264 =0.000 1A -> 2A 0.69672 1A -> 4A 0.11674 1B -> 2B 0.69672 1B -> 4B 0.11674 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.2187 eV 101.47 nm f=0.0000 =2.000 1A -> 3A 0.70466 1B -> 3B -0.70466 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.1698 eV 87.50 nm f=0.0000 =0.000 1A -> 3A 0.70627 1B -> 3B 0.70627 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 15.5111 eV 79.93 nm f=0.0000 =2.000 1A -> 5A -0.27620 1A -> 6A -0.64997 1B -> 6B 0.70166 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 15.5111 eV 79.93 nm f=0.0000 =2.000 1A -> 5A -0.64997 1A -> 6A 0.27620 1B -> 5B 0.70166 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 15.6860 eV 79.04 nm f=0.0000 =2.000 1A -> 2A -0.19310 1A -> 4A -0.67704 1B -> 2B 0.19310 1B -> 4B 0.67704 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 18.2699 eV 67.86 nm f=0.7504 =0.000 1A -> 5A 0.18132 1A -> 6A 0.68335 1B -> 5B -0.17915 1B -> 6B 0.68392 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 18.2699 eV 67.86 nm f=0.7504 =0.000 1A -> 5A 0.68335 1A -> 6A -0.18132 1B -> 5B 0.68392 1B -> 6B 0.17915 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 18.8609 eV 65.74 nm f=0.2623 =0.000 1A -> 2A 0.11534 1A -> 4A -0.69688 1B -> 2B 0.11534 1B -> 4B -0.69688 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 22.9366 eV 54.06 nm f=0.0000 =2.000 1A -> 7A -0.70521 1B -> 7B 0.70521 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 23.8468 eV 51.99 nm f=0.0000 =2.000 1A -> 8A -0.24288 1A -> 9A -0.66349 1B -> 8B -0.49502 1B -> 9B 0.50415 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 23.8468 eV 51.99 nm f=0.0000 =2.000 1A -> 8A -0.66349 1A -> 9A 0.24288 1B -> 8B 0.50415 1B -> 9B 0.49502 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 24.6657 eV 50.27 nm f=0.0000 =0.000 1A -> 8A -0.24450 1A -> 9A -0.66342 1B -> 8B 0.49426 1B -> 9B -0.50558 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 24.6657 eV 50.27 nm f=0.0000 =0.000 1A -> 8A 0.66342 1A -> 9A -0.24450 1B -> 8B 0.50558 1B -> 9B 0.49426 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:58:18 2021, MaxMem= 33554432 cpu: 9.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 11 1.984212 Leave Link 108 at Tue Feb 23 09:58:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 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 Feb 23 09:58:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.5039782939 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:58:18 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.24D-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 Feb 23 09:58:18 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:58:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:58:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.886572687843418 Leave Link 401 at Tue Feb 23 09:58:19 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=14338484. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.13667886122008 DIIS: error= 4.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.13667886122008 IErMin= 1 ErrMin= 4.10D-03 ErrMax= 4.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-04 BMatP= 6.75D-04 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.10D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.989 Goal= None Shift= 0.000 Gap= 1.989 Goal= None Shift= 0.000 GapD= 1.989 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.60D-05 MaxDP=1.47D-03 OVMax= 8.99D-03 Cycle 2 Pass 0 IDiag 1: E= -1.13684272011359 Delta-E= -0.000163858894 Rises=F Damp=F DIIS: error= 2.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.13684272011359 IErMin= 2 ErrMin= 2.96D-04 ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 6.75D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: -0.233D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.233D-02 0.100D+01 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=7.09D-06 MaxDP=1.86D-04 DE=-1.64D-04 OVMax= 4.02D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.13684298171496 Delta-E= -0.000000261601 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.13684298171496 IErMin= 1 ErrMin= 1.65D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 1.37D-08 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=7.09D-06 MaxDP=1.86D-04 DE=-2.62D-07 OVMax= 5.38D-05 Cycle 4 Pass 1 IDiag 1: E= -1.13684298802956 Delta-E= -0.000000006315 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.13684298802956 IErMin= 2 ErrMin= 2.76D-06 ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D+00 0.114D+01 Coeff: -0.136D+00 0.114D+01 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=6.37D-06 DE=-6.31D-09 OVMax= 9.20D-06 Cycle 5 Pass 1 IDiag 1: E= -1.13684298818667 Delta-E= -0.000000000157 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.13684298818667 IErMin= 3 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-13 BMatP= 2.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-02-0.875D-01 0.108D+01 Coeff: 0.740D-02-0.875D-01 0.108D+01 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=4.19D-07 DE=-1.57D-10 OVMax= 5.33D-07 Cycle 6 Pass 1 IDiag 1: E= -1.13684298818769 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.29D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.13684298818769 IErMin= 4 ErrMin= 6.29D-09 ErrMax= 6.29D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-15 BMatP= 8.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-03-0.439D-02-0.335D-01 0.104D+01 Coeff: 0.579D-03-0.439D-02-0.335D-01 0.104D+01 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.31D-09 MaxDP=2.85D-08 DE=-1.02D-12 OVMax= 2.79D-08 SCF Done: E(UCAM-B3LYP) = -1.13684298819 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.2409 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 9.161663537267D-01 PE=-3.078314309136D+00 EE= 5.213266733268D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:58:20 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 0.28166176D+02 **** Warning!!: The largest beta MO coefficient is 0.28166176D+02 Leave Link 801 at Tue Feb 23 09:58:20 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 6.457735619526438 Root 2 : 10.670815699812270 Root 3 : 12.086998139363610 Root 4 : 14.026930235192790 Root 5 : 15.297872410670520 Root 6 : 15.297872410679250 Root 7 : 15.324796654586680 Root 8 : 18.039572345813110 Root 9 : 18.039572345826290 Root 10 : 18.437833563456760 Root 11 : 22.427457260836550 Root 12 : 23.426283880934940 Root 13 : 23.426283880948770 Root 14 : 24.273538383486220 Root 15 : 24.273538383501700 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.005289717150664 Root 2 not converged, maximum delta is 0.002592766746865 Root 3 not converged, maximum delta is 0.004503035551622 Root 4 not converged, maximum delta is 0.003157006893611 Root 5 not converged, maximum delta is 0.001125082206968 Root 6 not converged, maximum delta is 0.001125082206958 Root 7 not converged, maximum delta is 0.007402895193195 Root 8 not converged, maximum delta is 0.001608711733919 Root 9 not converged, maximum delta is 0.001608711733910 Root 10 not converged, maximum delta is 0.014820784373918 Root 11 not converged, maximum delta is 0.003449586427109 Root 12 not converged, maximum delta is 0.002434316626437 Root 13 not converged, maximum delta is 0.002434316626421 Root 14 not converged, maximum delta is 0.003109887255687 Root 15 not converged, maximum delta is 0.003109887255733 Excitation Energies [eV] at current iteration: Root 1 : 6.454489687629372 Change is -0.003245931897065 Root 2 : 10.667649571952210 Change is -0.003166127860055 Root 3 : 12.084505312691330 Change is -0.002492826672282 Root 4 : 14.024944475652260 Change is -0.001985759540528 Root 5 : 15.297289859572230 Change is -0.000582551098293 Root 6 : 15.297289859580970 Change is -0.000582551098275 Root 7 : 15.301059406123420 Change is -0.023737248463258 Root 8 : 18.038651070599800 Change is -0.000921275213311 Root 9 : 18.038651070612980 Change is -0.000921275213317 Root 10 : 18.386349006493310 Change is -0.051484556963452 Root 11 : 22.419986075965730 Change is -0.007471184870823 Root 12 : 23.423113003737210 Change is -0.003170877197729 Root 13 : 23.423113003751020 Change is -0.003170877197744 Root 14 : 24.269557448525150 Change is -0.003980934961071 Root 15 : 24.269557448540620 Change is -0.003980934961083 Iteration 3 Dimension 45 NMult 30 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. DSYEVD-2 returned Info= 91 IAlg= 4 N= 45 NDim= 45 NE2= 331202 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 0.001215988472432 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.001634871014303 Root 11 has converged. Root 12 not converged, maximum delta is 0.002302416794654 Root 13 not converged, maximum delta is 0.002302416794654 Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.454483935531373 Change is -0.000005752097999 Root 2 : 10.667645999047140 Change is -0.000003572905066 Root 3 : 12.084487852694820 Change is -0.000017459996509 Root 4 : 14.024933778659730 Change is -0.000010696992528 Root 5 : 15.297287510921890 Change is -0.000002348650339 Root 6 : 15.297287510930640 Change is -0.000002348650333 Root 7 : 15.300957409895200 Change is -0.000101996228221 Root 8 : 18.038649690407290 Change is -0.000001380192515 Root 9 : 18.038649690420490 Change is -0.000001380192488 Root 10 : 18.386207796758660 Change is -0.000141209734648 Root 11 : 22.419978509170800 Change is -0.000007566794928 Root 12 : 23.423105501158360 Change is -0.000007502578848 Root 13 : 23.423105501172130 Change is -0.000007502578887 Root 14 : 24.269549527287240 Change is -0.000007921237911 Root 15 : 24.269549527302640 Change is -0.000007921237974 Iteration 4 Dimension 49 NMult 45 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.009285814974258 Root 6 not converged, maximum delta is 0.009285814974256 Root 7 has converged. Root 8 has converged. Root 9 has converged. 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 : 6.454483935102117 Change is -0.000000000429256 Root 2 : 10.667645991636300 Change is -0.000000007410843 Root 3 : 12.084487852694840 Change is 0.000000000000023 Root 4 : 14.024933778659740 Change is 0.000000000000009 Root 5 : 15.297287510921900 Change is 0.000000000000018 Root 6 : 15.297287510930640 Change is -0.000000000000003 Root 7 : 15.300956867506190 Change is -0.000000542389008 Root 8 : 18.038649690407270 Change is -0.000000000000015 Root 9 : 18.038649690420510 Change is 0.000000000000018 Root 10 : 18.386206723025450 Change is -0.000001073733209 Root 11 : 22.419978509170750 Change is -0.000000000000057 Root 12 : 23.423105487549940 Change is -0.000000013608424 Root 13 : 23.423105487563810 Change is -0.000000013608321 Root 14 : 24.269549527277980 Change is -0.000000000009254 Root 15 : 24.269549527293450 Change is -0.000000000009190 Convergence on energies, max DE= 1.07D-06. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 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= 5 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= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 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= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 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= 10 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= 11 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= 2.000 S2= 2.000 ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 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= 1.33D-15 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=-1.44D-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 1.5909 2.5308 0.6614 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 1.3099 -0.0126 0.0000 1.7159 0.7583 9 0.0126 1.3099 0.0000 1.7159 0.7583 10 0.0000 0.0000 0.7407 0.5486 0.2471 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 -0.4655 0.2167 0.3684 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.6864 0.0066 0.0000 0.4711 0.4738 9 -0.0066 -0.6864 0.0000 0.4711 0.4738 10 0.0000 0.0000 -0.3103 0.0963 0.0950 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 -0.0066 -0.6809 0.0000 9 0.6809 -0.0066 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 -0.0087 -0.3210 0.0000 15 -0.3210 0.0087 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.9236 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7605 -0.7605 -0.6279 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 -0.6809 0.0066 9 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.6809 10 0.0000 0.0000 -0.6157 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 -1.2541 0.0340 15 0.0000 0.0000 0.0000 0.0000 0.0340 1.2541 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 6.0896 -6.0896 0.0000 0.0000 9 -6.0896 6.0896 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 -0.7405 0.7405 0.4936 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.8990 -0.0001 0.0000 0.8991 0.5994 9 -0.0001 -0.8990 0.0000 0.8991 0.5994 10 0.0000 0.0000 -0.2298 0.2298 0.1532 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 6.4545 eV 192.09 nm f=0.0000 =2.000 1A -> 2A 0.68108 1A -> 4A -0.18632 1B -> 2B -0.68108 1B -> 4B 0.18632 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.899645057785 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 10.6676 eV 116.22 nm f=0.6614 =0.000 1A -> 2A 0.69490 1A -> 4A 0.12705 1B -> 2B 0.69490 1B -> 4B 0.12705 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.0845 eV 102.60 nm f=0.0000 =2.000 1A -> 3A 0.70473 1B -> 3B -0.70473 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.0249 eV 88.40 nm f=0.0000 =0.000 1A -> 3A 0.70627 1B -> 3B 0.70627 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 15.2973 eV 81.05 nm f=0.0000 =2.000 1A -> 5A -0.12469 1A -> 6A -0.69517 1B -> 5B -0.36521 1B -> 6B 0.60451 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 15.2973 eV 81.05 nm f=0.0000 =2.000 1A -> 5A -0.69517 1A -> 6A 0.12469 1B -> 5B 0.60451 1B -> 6B 0.36521 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 15.3010 eV 81.03 nm f=0.0000 =2.000 1A -> 2A -0.18911 1A -> 4A -0.67831 1B -> 2B 0.18911 1B -> 4B 0.67831 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 18.0386 eV 68.73 nm f=0.7583 =0.000 1A -> 5A 0.18828 1A -> 6A 0.68148 1B -> 5B -0.30841 1B -> 6B 0.63620 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 18.0386 eV 68.73 nm f=0.7583 =0.000 1A -> 5A 0.68148 1A -> 6A -0.18828 1B -> 5B 0.63620 1B -> 6B 0.30841 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 18.3862 eV 67.43 nm f=0.2471 =0.000 1A -> 2A 0.12570 1A -> 4A -0.69513 1B -> 2B 0.12570 1B -> 4B -0.69513 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 22.4200 eV 55.30 nm f=0.0000 =2.000 1A -> 7A -0.70514 1B -> 7B 0.70514 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 23.4231 eV 52.93 nm f=0.0000 =2.000 1A -> 8A -0.49143 1A -> 9A 0.50764 1B -> 8B 0.68715 1B -> 9B -0.16442 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 23.4231 eV 52.93 nm f=0.0000 =2.000 1A -> 8A -0.50764 1A -> 9A -0.49143 1B -> 8B 0.16442 1B -> 9B 0.68715 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 24.2695 eV 51.09 nm f=0.0000 =0.000 1A -> 8A -0.52354 1A -> 9A 0.47520 1B -> 8B -0.69682 1B -> 9B 0.11981 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 24.2695 eV 51.09 nm f=0.0000 =0.000 1A -> 8A 0.47520 1A -> 9A 0.52354 1B -> 8B 0.11981 1B -> 9B 0.69682 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:58:30 2021, MaxMem= 33554432 cpu: 9.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 12 2.078699 Leave Link 108 at Tue Feb 23 09:58:30 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 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 Feb 23 09:58:30 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 0.4810701896 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:58:30 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= 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 Feb 23 09:58:30 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:58:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:58:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.880505104242572 Leave Link 401 at Tue Feb 23 09:58:31 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=14338484. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.12783451957011 DIIS: error= 3.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.12783451957011 IErMin= 1 ErrMin= 3.82D-03 ErrMax= 3.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-04 BMatP= 5.67D-04 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.910 Goal= None Shift= 0.000 Gap= 1.910 Goal= None Shift= 0.000 GapD= 1.910 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.18D-05 MaxDP=1.49D-03 OVMax= 8.45D-03 Cycle 2 Pass 0 IDiag 1: E= -1.12797723111289 Delta-E= -0.000142711543 Rises=F Damp=F DIIS: error= 2.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.12797723111289 IErMin= 2 ErrMin= 2.57D-04 ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 5.67D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 Coeff-Com: -0.632D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.630D-02 0.101D+01 Gap= 0.463 Goal= None Shift= 0.000 Gap= 0.463 Goal= None Shift= 0.000 RMSDP=7.19D-06 MaxDP=1.88D-04 DE=-1.43D-04 OVMax= 3.70D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.12797764073034 Delta-E= -0.000000409617 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.12797764073034 IErMin= 1 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.463 Goal= None Shift= 0.000 Gap= 0.463 Goal= None Shift= 0.000 RMSDP=7.19D-06 MaxDP=1.88D-04 DE=-4.10D-07 OVMax= 5.16D-05 Cycle 4 Pass 1 IDiag 1: E= -1.12797764644338 Delta-E= -0.000000005713 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.12797764644338 IErMin= 2 ErrMin= 2.54D-06 ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D+00 0.115D+01 Coeff: -0.146D+00 0.115D+01 Gap= 0.463 Goal= None Shift= 0.000 Gap= 0.463 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=6.53D-06 DE=-5.71D-09 OVMax= 9.15D-06 Cycle 5 Pass 1 IDiag 1: E= -1.12797764659178 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 9.15D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.12797764659178 IErMin= 3 ErrMin= 9.15D-08 ErrMax= 9.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-13 BMatP= 2.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-01-0.104D+00 0.109D+01 Coeff: 0.107D-01-0.104D+00 0.109D+01 Gap= 0.463 Goal= None Shift= 0.000 Gap= 0.463 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=3.80D-07 DE=-1.48D-10 OVMax= 4.50D-07 Cycle 6 Pass 1 IDiag 1: E= -1.12797764659259 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.53D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.12797764659259 IErMin= 4 ErrMin= 4.53D-09 ErrMax= 4.53D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-15 BMatP= 6.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-03-0.345D-02-0.238D-01 0.103D+01 Coeff: 0.443D-03-0.345D-02-0.238D-01 0.103D+01 Gap= 0.463 Goal= None Shift= 0.000 Gap= 0.463 Goal= None Shift= 0.000 RMSDP=9.54D-10 MaxDP=2.15D-08 DE=-8.07D-13 OVMax= 1.95D-08 SCF Done: E(UCAM-B3LYP) = -1.12797764659 A.U. after 6 cycles NFock= 6 Conv=0.95D-09 -V/T= 2.2627 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.933010371628D-01 PE=-3.011105525857D+00 EE= 5.087566524748D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:58:32 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 0.24582717D+02 **** Warning!!: The largest beta MO coefficient is 0.24582717D+02 Leave Link 801 at Tue Feb 23 09:58:32 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 6 Excitation Energies [eV] at current iteration: Root 1 : 5.907840801857906 Root 2 : 10.399761200821660 Root 3 : 11.964092554957610 Root 4 : 13.891912664072850 Root 5 : 14.965117845382790 Root 6 : 15.102466776442330 Root 7 : 15.102466776451680 Root 8 : 17.822990033046710 Root 9 : 17.822990033060560 Root 10 : 17.973267255451340 Root 11 : 21.927271970531550 Root 12 : 23.016395833993500 Root 13 : 23.016395834007220 Root 14 : 23.890189620107690 Root 15 : 23.890189620126640 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.004875847027923 Root 2 not converged, maximum delta is 0.003256888595239 Root 3 not converged, maximum delta is 0.004153917603168 Root 4 not converged, maximum delta is 0.002852467034635 Root 5 not converged, maximum delta is 0.005968403161256 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001880588117125 Root 9 not converged, maximum delta is 0.001880588117135 Root 10 not converged, maximum delta is 0.011741448298347 Root 11 not converged, maximum delta is 0.002589095448002 Root 12 not converged, maximum delta is 0.002256594718391 Root 13 not converged, maximum delta is 0.002256594718338 Root 14 not converged, maximum delta is 0.003101475054991 Root 15 not converged, maximum delta is 0.003101475054924 Excitation Energies [eV] at current iteration: Root 1 : 5.904873460726353 Change is -0.002967341131554 Root 2 : 10.397238278107260 Change is -0.002522922714398 Root 3 : 11.961765649273320 Change is -0.002326905684284 Root 4 : 13.890031449714180 Change is -0.001881214358669 Root 5 : 14.950611637860430 Change is -0.014506207522363 Root 6 : 15.101959930392740 Change is -0.000506846049590 Root 7 : 15.101959930402100 Change is -0.000506846049584 Root 8 : 17.822295376050920 Change is -0.000694656995796 Root 9 : 17.822295376064780 Change is -0.000694656995780 Root 10 : 17.942686648405870 Change is -0.030580607045464 Root 11 : 21.920801877930700 Change is -0.006470092600857 Root 12 : 23.014359968602490 Change is -0.002035865391003 Root 13 : 23.014359968616270 Change is -0.002035865390952 Root 14 : 23.887585250193190 Change is -0.002604369914491 Root 15 : 23.887585250212160 Change is -0.002604369914479 Iteration 3 Dimension 43 NMult 30 NNew 13 CISAX will form 13 AO SS matrices at one time. NMat= 13 NSing= 13 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 0.001872921964128 Root 7 not converged, maximum delta is 0.001872921964128 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.001344074773754 Root 11 has converged. Root 12 not converged, maximum delta is 0.001628103418843 Root 13 not converged, maximum delta is 0.001628103418838 Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.904867392567382 Change is -0.000006068158972 Root 2 : 10.397235858989000 Change is -0.000002419118264 Root 3 : 11.961751069522920 Change is -0.000014579750399 Root 4 : 13.890019886329920 Change is -0.000011563384259 Root 5 : 14.950547865569030 Change is -0.000063772291403 Root 6 : 15.101959924734520 Change is -0.000000005658226 Root 7 : 15.101959924743790 Change is -0.000000005658302 Root 8 : 17.822294299537510 Change is -0.000001076513410 Root 9 : 17.822294299551370 Change is -0.000001076513413 Root 10 : 17.942593045916530 Change is -0.000093602489345 Root 11 : 21.920793941617770 Change is -0.000007936312929 Root 12 : 23.014356110949840 Change is -0.000003857652650 Root 13 : 23.014356110963550 Change is -0.000003857652716 Root 14 : 23.887580324949550 Change is -0.000004925243642 Root 15 : 23.887580324968510 Change is -0.000004925243654 Iteration 4 Dimension 48 NMult 43 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.002211140615268 Root 7 not converged, maximum delta is 0.002211140615270 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.001092669299035 Root 15 not converged, maximum delta is 0.001092669299030 Excitation Energies [eV] at current iteration: Root 1 : 5.904867392567405 Change is 0.000000000000023 Root 2 : 10.397235855210000 Change is -0.000000003778995 Root 3 : 11.961751069522870 Change is -0.000000000000048 Root 4 : 13.890019886329890 Change is -0.000000000000030 Root 5 : 14.950547865569020 Change is -0.000000000000009 Root 6 : 15.101957606544820 Change is -0.000002318189695 Root 7 : 15.101957606554170 Change is -0.000002318189628 Root 8 : 17.822294299497170 Change is -0.000000000040346 Root 9 : 17.822294299511040 Change is -0.000000000040334 Root 10 : 17.942592405243650 Change is -0.000000640672875 Root 11 : 21.920793941617730 Change is -0.000000000000042 Root 12 : 23.014356102883910 Change is -0.000000008065935 Root 13 : 23.014356102897590 Change is -0.000000008065959 Root 14 : 23.887580324934390 Change is -0.000000000015160 Root 15 : 23.887580324953440 Change is -0.000000000015069 Convergence on energies, max DE= 2.32D-06. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 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= 6 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= 7 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= 2.000 S2= 2.000 ExtSpn: IState= 8 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= 9 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= 10 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= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 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=-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 1.6539 2.7354 0.6968 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 1.3223 0.0675 0.0000 1.7531 0.7655 9 -0.0675 1.3223 0.0000 1.7531 0.7655 10 0.0000 0.0000 0.7262 0.5274 0.2318 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 -0.4614 0.2129 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 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.6814 -0.0348 0.0000 0.4655 0.4738 9 0.0348 -0.6814 0.0000 0.4655 0.4738 10 0.0000 0.0000 -0.2817 0.0794 0.0803 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 0.0361 -0.7082 0.0000 9 0.7082 0.0361 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 -0.0388 -0.3473 0.0000 15 -0.3473 0.0388 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 -0.9592 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7727 -0.7727 -0.6324 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 -0.7082 -0.0361 9 0.0000 0.0000 0.0000 0.0000 0.0361 -0.7082 10 0.0000 0.0000 -0.5857 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 -1.2591 0.1408 15 0.0000 0.0000 0.0000 0.0000 0.1408 1.2591 <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 -33.7930 33.7930 0.0000 0.0000 9 33.7930 -33.7930 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 -0.7631 0.7631 0.5088 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.9010 -0.0023 0.0000 0.9034 0.6022 9 -0.0023 -0.9010 0.0000 0.9034 0.6022 10 0.0000 0.0000 -0.2046 0.2046 0.1364 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 5.9049 eV 209.97 nm f=0.0000 =2.000 1A -> 2A 0.68242 1A -> 4A -0.18140 1B -> 2B -0.68242 1B -> 4B 0.18140 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.910977753355 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 10.3972 eV 119.25 nm f=0.6968 =0.000 1A -> 2A 0.69309 1A -> 4A 0.13653 1B -> 2B 0.69309 1B -> 4B 0.13653 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.9618 eV 103.65 nm f=0.0000 =2.000 1A -> 3A 0.70479 1B -> 3B -0.70479 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.8900 eV 89.26 nm f=0.0000 =0.000 1A -> 3A 0.70627 1B -> 3B 0.70627 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 14.9505 eV 82.93 nm f=0.0000 =2.000 1A -> 2A -0.18414 1A -> 4A -0.67981 1B -> 2B 0.18414 1B -> 4B 0.67981 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 15.1020 eV 82.10 nm f=0.0000 =2.000 1A -> 5A -0.18985 1A -> 6A -0.68030 1B -> 5B -0.45395 1B -> 6B 0.54110 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 15.1020 eV 82.10 nm f=0.0000 =2.000 1A -> 5A -0.68030 1A -> 6A 0.18985 1B -> 5B 0.54110 1B -> 6B 0.45395 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 17.8223 eV 69.57 nm f=0.7655 =0.000 1A -> 5A 0.29727 1A -> 6A 0.64149 1B -> 5B -0.36122 1B -> 6B 0.60778 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 17.8223 eV 69.57 nm f=0.7655 =0.000 1A -> 5A 0.64149 1A -> 6A -0.29727 1B -> 5B 0.60778 1B -> 6B 0.36122 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 17.9426 eV 69.10 nm f=0.2318 =0.000 1A -> 2A 0.13523 1A -> 4A -0.69339 1B -> 2B 0.13523 1B -> 4B -0.69339 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 21.9208 eV 56.56 nm f=0.0000 =2.000 1A -> 7A -0.70506 1B -> 7B 0.70506 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 23.0144 eV 53.87 nm f=0.0000 =2.000 1A -> 8A -0.70188 1B -> 8B 0.63883 1B -> 9B -0.30183 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 23.0144 eV 53.87 nm f=0.0000 =2.000 1A -> 9A -0.70188 1B -> 8B 0.30183 1B -> 9B 0.63883 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 23.8876 eV 51.90 nm f=0.0000 =0.000 1A -> 8A -0.70383 1B -> 8B -0.63326 1B -> 9B 0.31447 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 23.8876 eV 51.90 nm f=0.0000 =0.000 1A -> 9A 0.70383 1B -> 8B 0.31447 1B -> 9B 0.63326 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:58:41 2021, MaxMem= 33554432 cpu: 9.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 13 2.173185 Leave Link 108 at Tue Feb 23 09:58:41 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 1.150000( 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 Feb 23 09:58:41 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 0.4601540944 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:58:42 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= 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 Feb 23 09:58:42 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:58:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:58:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.874258715886231 Leave Link 401 at Tue Feb 23 09:58:42 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=14338484. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.11877735845002 DIIS: error= 3.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.11877735845002 IErMin= 1 ErrMin= 3.58D-03 ErrMax= 3.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-04 BMatP= 4.78D-04 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.839 Goal= None Shift= 0.000 Gap= 1.839 Goal= None Shift= 0.000 GapD= 1.839 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.79D-05 MaxDP=1.51D-03 OVMax= 7.94D-03 Cycle 2 Pass 0 IDiag 1: E= -1.11890186561270 Delta-E= -0.000124507163 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.11890186561270 IErMin= 2 ErrMin= 2.23D-04 ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 4.78D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: -0.101D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.101D-01 0.101D+01 Gap= 0.446 Goal= None Shift= 0.000 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=1.91D-04 DE=-1.25D-04 OVMax= 3.49D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.11890235920504 Delta-E= -0.000000493592 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.11890235920504 IErMin= 1 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.446 Goal= None Shift= 0.000 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=1.91D-04 DE=-4.94D-07 OVMax= 4.96D-05 Cycle 4 Pass 1 IDiag 1: E= -1.11890236440923 Delta-E= -0.000000005204 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.11890236440923 IErMin= 2 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D+00 0.115D+01 Coeff: -0.153D+00 0.115D+01 Gap= 0.446 Goal= None Shift= 0.000 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=6.64D-06 DE=-5.20D-09 OVMax= 9.05D-06 Cycle 5 Pass 1 IDiag 1: E= -1.11890236454729 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 8.11D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.11890236454729 IErMin= 3 ErrMin= 8.11D-08 ErrMax= 8.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-13 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-01-0.121D+00 0.111D+01 Coeff: 0.139D-01-0.121D+00 0.111D+01 Gap= 0.446 Goal= None Shift= 0.000 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=3.55D-07 DE=-1.38D-10 OVMax= 3.93D-07 Cycle 6 Pass 1 IDiag 1: E= -1.11890236454788 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.19D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.11890236454788 IErMin= 4 ErrMin= 3.19D-09 ErrMax= 3.19D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-16 BMatP= 4.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.188D-02-0.192D-01 0.102D+01 Coeff: 0.237D-03-0.188D-02-0.192D-01 0.102D+01 Gap= 0.446 Goal= None Shift= 0.000 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=6.60D-10 MaxDP=1.56D-08 DE=-5.96D-13 OVMax= 1.30D-08 SCF Done: E(UCAM-B3LYP) = -1.11890236455 A.U. after 6 cycles NFock= 6 Conv=0.66D-09 -V/T= 2.2818 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.728959315868D-01 PE=-2.948745517127D+00 EE= 4.967931265659D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:58:44 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 0.22095717D+02 **** Warning!!: The largest beta MO coefficient is 0.22095717D+02 Leave Link 801 at Tue Feb 23 09:58:44 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 8 was old state 10 New state 9 was old state 8 New state 10 was old state 9 Excitation Energies [eV] at current iteration: Root 1 : 5.381881740613958 Root 2 : 10.141748046377070 Root 3 : 11.851579521404370 Root 4 : 13.765943997251650 Root 5 : 14.638916867490650 Root 6 : 14.924557392595260 Root 7 : 14.924557392606030 Root 8 : 17.545597748290950 Root 9 : 17.621006816928430 Root 10 : 17.621006816942760 Root 11 : 21.440131277478470 Root 12 : 22.622581562636660 Root 13 : 22.622581562655600 Root 14 : 23.522156140223490 Root 15 : 23.522156140247790 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.004454608259712 Root 2 not converged, maximum delta is 0.003654614972785 Root 3 not converged, maximum delta is 0.003808383932530 Root 4 not converged, maximum delta is 0.002775336340514 Root 5 not converged, maximum delta is 0.004563497457928 Root 6 not converged, maximum delta is 0.001217340020946 Root 7 not converged, maximum delta is 0.001217340020935 Root 8 not converged, maximum delta is 0.009066652827553 Root 9 not converged, maximum delta is 0.001374239617292 Root 10 not converged, maximum delta is 0.001374239617229 Root 11 not converged, maximum delta is 0.003358787450133 Root 12 not converged, maximum delta is 0.001872967407838 Root 13 not converged, maximum delta is 0.001872967407715 Root 14 not converged, maximum delta is 0.002643781412926 Root 15 not converged, maximum delta is 0.002643781412825 Excitation Energies [eV] at current iteration: Root 1 : 5.379182139917658 Change is -0.002699600696300 Root 2 : 10.139632934392220 Change is -0.002115111984848 Root 3 : 11.849397857466990 Change is -0.002181663937376 Root 4 : 13.764162892568930 Change is -0.001781104682723 Root 5 : 14.630560357552780 Change is -0.008356509937875 Root 6 : 14.924252382760940 Change is -0.000305009834319 Root 7 : 14.924252382771710 Change is -0.000305009834325 Root 8 : 17.528392693093310 Change is -0.017205055197639 Root 9 : 17.620524958578160 Change is -0.000481858350278 Root 10 : 17.620524958592540 Change is -0.000481858350224 Root 11 : 21.433585754784250 Change is -0.006545522694222 Root 12 : 22.621117015586890 Change is -0.001464547049769 Root 13 : 22.621117015605910 Change is -0.001464547049691 Root 14 : 23.520431055234010 Change is -0.001725084989472 Root 15 : 23.520431055258330 Change is -0.001725084989466 Iteration 3 Dimension 45 NMult 30 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 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 0.001100755969339 Root 9 has converged. 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 : 5.379175728093896 Change is -0.000006411823761 Root 2 : 10.139631392455750 Change is -0.000001541936469 Root 3 : 11.849385651576410 Change is -0.000012205890588 Root 4 : 13.764149490420070 Change is -0.000013402148855 Root 5 : 14.630521170896710 Change is -0.000039186656070 Root 6 : 14.924250831007640 Change is -0.000001551753298 Root 7 : 14.924250831018400 Change is -0.000001551753305 Root 8 : 17.528330076130390 Change is -0.000062616962923 Root 9 : 17.620524131097050 Change is -0.000000827481110 Root 10 : 17.620524131111450 Change is -0.000000827481092 Root 11 : 21.433573351940770 Change is -0.000012402843478 Root 12 : 22.621114961364800 Change is -0.000002054222093 Root 13 : 22.621114961383690 Change is -0.000002054222219 Root 14 : 23.520427745541060 Change is -0.000003309692960 Root 15 : 23.520427745565410 Change is -0.000003309692918 Iteration 4 Dimension 46 NMult 45 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. DSYEVD-2 returned Info= 93 IAlg= 4 N= 46 NDim= 46 NE2= 324001 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 has converged. Root 9 has converged. 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 : 5.379175728093915 Change is 0.000000000000019 Root 2 : 10.139631390553980 Change is -0.000000001901768 Root 3 : 11.849385651576400 Change is -0.000000000000005 Root 4 : 13.764149490420190 Change is 0.000000000000115 Root 5 : 14.630521170896690 Change is -0.000000000000012 Root 6 : 14.924250831007670 Change is 0.000000000000024 Root 7 : 14.924250831018390 Change is -0.000000000000009 Root 8 : 17.528329652478550 Change is -0.000000423651835 Root 9 : 17.620524131097080 Change is 0.000000000000036 Root 10 : 17.620524131111420 Change is -0.000000000000033 Root 11 : 21.433573351940680 Change is -0.000000000000088 Root 12 : 22.621114961364780 Change is -0.000000000000024 Root 13 : 22.621114961383760 Change is 0.000000000000073 Root 14 : 23.520427745541060 Change is 0.000000000000006 Root 15 : 23.520427745565370 Change is -0.000000000000039 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 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= 3 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= 4 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= 5 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= 2.000 S2= 2.000 ExtSpn: IState= 6 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= 7 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= 8 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= 9 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= 10 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= 11 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= 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=-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= 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= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.7169 2.9478 0.7323 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.7104 0.5047 0.2167 9 1.3369 -0.0317 0.0000 1.7883 0.7720 10 0.0317 1.3369 0.0000 1.7883 0.7720 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 -0.4565 0.2084 0.3728 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.2538 0.0644 0.0667 9 -0.6780 0.0161 0.0000 0.4599 0.4735 10 -0.0161 -0.6780 0.0000 0.4599 0.4735 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 -0.0174 -0.7367 0.0000 10 0.7367 -0.0174 0.0000 11 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 14 -0.0356 -0.3768 0.0000 15 -0.3768 0.0356 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 -0.9920 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7843 -0.7843 -0.6365 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 -0.5516 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.7367 0.0174 10 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.7367 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 -1.2732 0.1202 15 0.0000 0.0000 0.0000 0.0000 0.1202 1.2732 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 16.4914 -16.4914 0.0000 0.0000 10 -16.4914 16.4914 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 -0.7837 0.7837 0.5225 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.1803 0.1803 0.1202 9 -0.9064 -0.0005 0.0000 0.9069 0.6046 10 -0.0005 -0.9064 0.0000 0.9069 0.6046 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 5.3792 eV 230.49 nm f=0.0000 =2.000 1A -> 2A 0.68391 1A -> 4A -0.17583 1B -> 2B -0.68391 1B -> 4B 0.17583 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.921221285347 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 10.1396 eV 122.28 nm f=0.7323 =0.000 1A -> 2A 0.69135 1A -> 4A 0.14507 1B -> 2B 0.69135 1B -> 4B 0.14507 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.8494 eV 104.63 nm f=0.0000 =2.000 1A -> 3A 0.70486 1B -> 3B -0.70486 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.7641 eV 90.08 nm f=0.0000 =0.000 1A -> 3A 0.70627 1B -> 3B 0.70627 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 14.6305 eV 84.74 nm f=0.0000 =2.000 1A -> 2A -0.17849 1A -> 4A -0.68144 1B -> 2B 0.17849 1B -> 4B 0.68144 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.9243 eV 83.08 nm f=0.0000 =2.000 1A -> 5A -0.49436 1A -> 6A 0.50449 1B -> 5B 0.60044 1B -> 6B 0.37200 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.9243 eV 83.08 nm f=0.0000 =2.000 1A -> 5A -0.50449 1A -> 6A -0.49436 1B -> 5B -0.37200 1B -> 6B 0.60044 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 17.5283 eV 70.73 nm f=0.2167 =0.000 1A -> 2A 0.14384 1A -> 4A -0.69171 1B -> 2B 0.14384 1B -> 4B -0.69171 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 17.6205 eV 70.36 nm f=0.7720 =0.000 1A -> 5A 0.49685 1A -> 6A -0.50303 1B -> 5B 0.59955 1B -> 6B 0.37475 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 17.6205 eV 70.36 nm f=0.7720 =0.000 1A -> 5A 0.50303 1A -> 6A 0.49685 1B -> 5B -0.37475 1B -> 6B 0.59955 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 21.4336 eV 57.85 nm f=0.0000 =2.000 1A -> 7A -0.70499 1B -> 7B 0.70499 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 22.6211 eV 54.81 nm f=0.0000 =2.000 1A -> 8A -0.62332 1A -> 9A -0.33266 1B -> 8B 0.70552 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 22.6211 eV 54.81 nm f=0.0000 =2.000 1A -> 8A 0.33266 1A -> 9A -0.62332 1B -> 9B 0.70552 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 23.5204 eV 52.71 nm f=0.0000 =0.000 1A -> 8A -0.64676 1A -> 9A -0.28569 1B -> 8B -0.70127 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 23.5204 eV 52.71 nm f=0.0000 =0.000 1A -> 8A -0.28569 1A -> 9A 0.64676 1B -> 9B 0.70127 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:58:52 2021, MaxMem= 33554432 cpu: 8.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 14 2.267671 Leave Link 108 at Tue Feb 23 09:58:52 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 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 Feb 23 09:58:52 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 0.4409810072 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:58:52 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= 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 Feb 23 09:58:53 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:58:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:58:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.867933481624643 Leave Link 401 at Tue Feb 23 09:58:53 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14338484. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.10963074154526 DIIS: error= 3.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.10963074154526 IErMin= 1 ErrMin= 3.36D-03 ErrMax= 3.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-04 BMatP= 4.03D-04 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.778 Goal= None Shift= 0.000 Gap= 1.778 Goal= None Shift= 0.000 GapD= 1.778 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.46D-05 MaxDP=1.51D-03 OVMax= 7.47D-03 Cycle 2 Pass 0 IDiag 1: E= -1.10973948212815 Delta-E= -0.000108740583 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.10973948212815 IErMin= 2 ErrMin= 1.93D-04 ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 4.03D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: -0.138D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.137D-01 0.101D+01 Gap= 0.430 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=7.43D-06 MaxDP=1.94D-04 DE=-1.09D-04 OVMax= 3.36D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.10973961717362 Delta-E= -0.000000135045 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.10973961717362 IErMin= 1 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-09 BMatP= 8.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.430 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=7.43D-06 MaxDP=1.94D-04 DE=-1.35D-07 OVMax= 4.77D-05 Cycle 4 Pass 1 IDiag 1: E= -1.10973962192784 Delta-E= -0.000000004754 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.10973962192784 IErMin= 2 ErrMin= 2.17D-06 ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 8.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D+00 0.116D+01 Coeff: -0.157D+00 0.116D+01 Gap= 0.430 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=6.68D-06 DE=-4.75D-09 OVMax= 8.85D-06 Cycle 5 Pass 1 IDiag 1: E= -1.10973962205684 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 7.90D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.10973962205684 IErMin= 3 ErrMin= 7.90D-08 ErrMax= 7.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-13 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-01-0.133D+00 0.112D+01 Coeff: 0.160D-01-0.133D+00 0.112D+01 Gap= 0.430 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=3.33D-07 DE=-1.29D-10 OVMax= 3.52D-07 Cycle 6 Pass 1 IDiag 1: E= -1.10973962205738 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.36D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.10973962205738 IErMin= 4 ErrMin= 2.36D-09 ErrMax= 2.36D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-16 BMatP= 4.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-04 0.131D-03-0.241D-01 0.102D+01 Coeff: -0.167D-04 0.131D-03-0.241D-01 0.102D+01 Gap= 0.430 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=4.73D-10 MaxDP=1.17D-08 DE=-5.40D-13 OVMax= 8.90D-09 SCF Done: E(UCAM-B3LYP) = -1.10973962206 A.U. after 6 cycles NFock= 6 Conv=0.47D-09 -V/T= 2.2984 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.547053387419D-01 PE=-2.890822423863D+00 EE= 4.853964559054D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:58:54 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 0.18145384D+02 **** Warning!!: The largest beta MO coefficient is 0.18145384D+02 Leave Link 801 at Tue Feb 23 09:58:54 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 4.880642215968886 Root 2 : 9.896422996604382 Root 3 : 11.748501264667280 Root 4 : 13.648216407128660 Root 5 : 14.342368395042650 Root 6 : 14.763622868696820 Root 7 : 14.763622868704650 Root 8 : 17.151034560494110 Root 9 : 17.433363271374570 Root 10 : 17.433363271390880 Root 11 : 20.959027872027410 Root 12 : 22.244467377958270 Root 13 : 22.244467377972900 Root 14 : 23.169441444298810 Root 15 : 23.169441444320770 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.004044250038728 Root 2 not converged, maximum delta is 0.003854827422086 Root 3 not converged, maximum delta is 0.003462752648969 Root 4 not converged, maximum delta is 0.002695159397846 Root 5 not converged, maximum delta is 0.003268892411578 Root 6 not converged, maximum delta is 0.001661324855137 Root 7 not converged, maximum delta is 0.001661324855136 Root 8 not converged, maximum delta is 0.006813001862973 Root 9 not converged, maximum delta is 0.001392355431119 Root 10 not converged, maximum delta is 0.001392355431111 Root 11 not converged, maximum delta is 0.003631135246523 Root 12 not converged, maximum delta is 0.001676696193658 Root 13 not converged, maximum delta is 0.001676696193677 Root 14 not converged, maximum delta is 0.002281114466510 Root 15 not converged, maximum delta is 0.002281114466542 Excitation Energies [eV] at current iteration: Root 1 : 4.878171794181155 Change is -0.002470421787731 Root 2 : 9.894607960438176 Change is -0.001815036166206 Root 3 : 11.746461067125000 Change is -0.002040197542280 Root 4 : 13.646537691096840 Change is -0.001678716031828 Root 5 : 14.337482323316890 Change is -0.004886071725758 Root 6 : 14.763382354429390 Change is -0.000240514267430 Root 7 : 14.763382354437260 Change is -0.000240514267399 Root 8 : 17.141922443113580 Change is -0.009112117380537 Root 9 : 17.433013265504050 Change is -0.000350005870521 Root 10 : 17.433013265520430 Change is -0.000350005870454 Root 11 : 20.952990727161980 Change is -0.006037144865431 Root 12 : 22.243383482455970 Change is -0.001083895502300 Root 13 : 22.243383482470510 Change is -0.001083895502384 Root 14 : 23.168142013892470 Change is -0.001299430406342 Root 15 : 23.168142013914520 Change is -0.001299430406252 Iteration 3 Dimension 45 NMult 30 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.001314206750051 Root 13 not converged, maximum delta is 0.001314206750044 Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.878164271781610 Change is -0.000007522399544 Root 2 : 9.894606913562523 Change is -0.000001046875654 Root 3 : 11.746450621734060 Change is -0.000010445390944 Root 4 : 13.646521725179740 Change is -0.000015965917095 Root 5 : 14.337457797319780 Change is -0.000024525997115 Root 6 : 14.763381184418110 Change is -0.000001170011285 Root 7 : 14.763381184425970 Change is -0.000001170011285 Root 8 : 17.141882754650350 Change is -0.000039688463232 Root 9 : 17.433012643712710 Change is -0.000000621791332 Root 10 : 17.433012643729070 Change is -0.000000621791363 Root 11 : 20.952975123000240 Change is -0.000015604161746 Root 12 : 22.243382183831920 Change is -0.000001298624050 Root 13 : 22.243382183846460 Change is -0.000001298624056 Root 14 : 23.168139679195910 Change is -0.000002334696561 Root 15 : 23.168139679217960 Change is -0.000002334696561 Iteration 4 Dimension 47 NMult 45 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. 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 : 4.878164271781622 Change is 0.000000000000012 Root 2 : 9.894606913562523 Change is 0.000000000000000 Root 3 : 11.746450621734090 Change is 0.000000000000036 Root 4 : 13.646521725179760 Change is 0.000000000000018 Root 5 : 14.337457797319820 Change is 0.000000000000042 Root 6 : 14.763381184418150 Change is 0.000000000000036 Root 7 : 14.763381184425980 Change is 0.000000000000012 Root 8 : 17.141882754650340 Change is -0.000000000000006 Root 9 : 17.433012643712710 Change is -0.000000000000006 Root 10 : 17.433012643729050 Change is -0.000000000000012 Root 11 : 20.952975123000230 Change is -0.000000000000012 Root 12 : 22.243382181345140 Change is -0.000000002486776 Root 13 : 22.243382181359670 Change is -0.000000002486788 Root 14 : 23.168139679176800 Change is -0.000000000019111 Root 15 : 23.168139679198870 Change is -0.000000000019093 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 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= 4 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= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 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= 7 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= 8 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= 9 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= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 11 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= 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=-1.44D-15 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= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.7798 3.1678 0.7679 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.6937 0.4812 0.2021 9 1.3325 -0.2136 0.0000 1.8212 0.7779 10 0.2136 1.3325 0.0000 1.8212 0.7779 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 -0.4506 0.2031 0.3723 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.2267 0.0514 0.0544 9 -0.6656 0.1067 0.0000 0.4544 0.4729 10 -0.1067 -0.6656 0.0000 0.4544 0.4729 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 -0.1210 -0.7547 0.0000 10 0.7547 -0.1210 0.0000 11 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 14 -0.0797 -0.4004 0.0000 15 -0.4004 0.0797 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 -1.0219 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7953 -0.7953 -0.6405 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 -0.5140 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.7547 0.1210 10 0.0000 0.0000 0.0000 0.0000 -0.1210 -0.7547 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 -1.2657 0.2519 15 0.0000 0.0000 0.0000 0.0000 0.2519 1.2657 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 9 113.9973 -113.9973 0.0000 0.0000 10 -113.9973 113.9973 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 -0.8020 0.8020 0.5347 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.1572 0.1572 0.1048 9 -0.8870 -0.0228 0.0000 0.9098 0.6065 10 -0.0228 -0.8870 0.0000 0.9098 0.6065 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 4.8782 eV 254.16 nm f=0.0000 =2.000 1A -> 2A 0.68544 1A -> 4A -0.16987 1B -> 2B -0.68544 1B -> 4B 0.16987 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.930470375892 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 9.8946 eV 125.30 nm f=0.7679 =0.000 1A -> 2A 0.68971 1A -> 4A 0.15265 1B -> 2B 0.68971 1B -> 4B 0.15265 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.7465 eV 105.55 nm f=0.0000 =2.000 1A -> 3A 0.70492 1B -> 3B -0.70492 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.6465 eV 90.85 nm f=0.0000 =0.000 1A -> 3A 0.70626 1B -> 3B 0.70626 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 14.3375 eV 86.48 nm f=0.0000 =2.000 1A -> 2A -0.17247 1A -> 4A -0.68310 1B -> 2B 0.17247 1B -> 4B 0.68310 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.7634 eV 83.98 nm f=0.0000 =2.000 1A -> 5A -0.70569 1B -> 5B 0.68852 1B -> 6B 0.15778 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.7634 eV 83.98 nm f=0.0000 =2.000 1A -> 6A -0.70569 1B -> 5B -0.15778 1B -> 6B 0.68852 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 17.1419 eV 72.33 nm f=0.2021 =0.000 1A -> 2A 0.15149 1A -> 4A -0.69013 1B -> 2B 0.15149 1B -> 4B -0.69013 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 17.4330 eV 71.12 nm f=0.7779 =0.000 1A -> 5A 0.70657 1B -> 5B 0.68805 1B -> 6B 0.16281 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 17.4330 eV 71.12 nm f=0.7779 =0.000 1A -> 6A 0.70657 1B -> 5B -0.16281 1B -> 6B 0.68805 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 20.9530 eV 59.17 nm f=0.0000 =2.000 1A -> 7A -0.70493 1B -> 7B 0.70493 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 22.2434 eV 55.74 nm f=0.0000 =2.000 1A -> 8A 0.55044 1A -> 9A -0.44295 1B -> 8B -0.53953 1B -> 9B 0.45618 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 22.2434 eV 55.74 nm f=0.0000 =2.000 1A -> 8A -0.44295 1A -> 9A -0.55044 1B -> 8B 0.45618 1B -> 9B 0.53953 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 23.1681 eV 53.51 nm f=0.0000 =0.000 1A -> 8A 0.57284 1A -> 9A -0.41446 1B -> 8B 0.56262 1B -> 9B -0.42823 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 23.1681 eV 53.51 nm f=0.0000 =0.000 1A -> 8A 0.41446 1A -> 9A 0.57284 1B -> 8B 0.42823 1B -> 9B 0.56262 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:59:04 2021, MaxMem= 33554432 cpu: 9.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 15 2.362158 Leave Link 108 at Tue Feb 23 09:59:04 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 1.250000( 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 Feb 23 09:59:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.4233417669 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:59:04 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.93D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Tue Feb 23 09:59:04 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:59:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:59:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.861605221098375 Leave Link 401 at Tue Feb 23 09:59:04 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14338470. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.10048823875753 DIIS: error= 3.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.10048823875753 IErMin= 1 ErrMin= 3.17D-03 ErrMax= 3.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 3.41D-04 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.725 Goal= None Shift= 0.000 Gap= 1.725 Goal= None Shift= 0.000 GapD= 1.725 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.18D-05 MaxDP=1.51D-03 OVMax= 7.03D-03 Cycle 2 Pass 0 IDiag 1: E= -1.10058328306713 Delta-E= -0.000095044310 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.10058328306713 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-07 BMatP= 3.41D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.172D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.172D-01 0.102D+01 Gap= 0.415 Goal= None Shift= 0.000 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=1.96D-04 DE=-9.50D-05 OVMax= 3.29D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.10058331837960 Delta-E= -0.000000035312 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.10058331837960 IErMin= 1 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-09 BMatP= 7.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.415 Goal= None Shift= 0.000 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=1.96D-04 DE=-3.53D-08 OVMax= 4.60D-05 Cycle 4 Pass 1 IDiag 1: E= -1.10058332270569 Delta-E= -0.000000004326 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.10058332270569 IErMin= 2 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 7.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D+00 0.116D+01 Coeff: -0.163D+00 0.116D+01 Gap= 0.415 Goal= None Shift= 0.000 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=6.74D-06 DE=-4.33D-09 OVMax= 8.67D-06 Cycle 5 Pass 1 IDiag 1: E= -1.10058332282519 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 7.25D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.10058332282519 IErMin= 3 ErrMin= 7.25D-08 ErrMax= 7.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-13 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-01-0.135D+00 0.112D+01 Coeff: 0.170D-01-0.135D+00 0.112D+01 Gap= 0.415 Goal= None Shift= 0.000 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=3.05D-07 DE=-1.20D-10 OVMax= 3.08D-07 Cycle 6 Pass 1 IDiag 1: E= -1.10058332282561 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.73D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.10058332282561 IErMin= 4 ErrMin= 1.73D-09 ErrMax= 1.73D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-16 BMatP= 3.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-03 0.250D-02-0.377D-01 0.104D+01 Coeff: -0.313D-03 0.250D-02-0.377D-01 0.104D+01 Gap= 0.415 Goal= None Shift= 0.000 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.61D-10 MaxDP=9.24D-09 DE=-4.20D-13 OVMax= 6.44D-09 SCF Done: E(UCAM-B3LYP) = -1.10058332283 A.U. after 6 cycles NFock= 6 Conv=0.36D-09 -V/T= 2.3125 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.385122705051D-01 PE=-2.836967885455D+00 EE= 4.745305252521D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:59:06 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 0.17230801D+02 **** Warning!!: The largest beta MO coefficient is 0.17230801D+02 Leave Link 801 at Tue Feb 23 09:59:06 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 4.404226141797027 Root 2 : 9.663460048844700 Root 3 : 11.653807332479500 Root 4 : 13.538024689823770 Root 5 : 14.070754004285880 Root 6 : 14.618722090965720 Root 7 : 14.618722090974120 Root 8 : 16.786361496588060 Root 9 : 17.259699013631820 Root 10 : 17.259699013649580 Root 11 : 20.482637876702660 Root 12 : 21.881364068007450 Root 13 : 21.881364068020740 Root 14 : 22.831238985432370 Root 15 : 22.831238985454290 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.003684541132525 Root 2 not converged, maximum delta is 0.003923083958431 Root 3 not converged, maximum delta is 0.003160015094802 Root 4 not converged, maximum delta is 0.002592956270759 Root 5 not converged, maximum delta is 0.002198143686037 Root 6 not converged, maximum delta is 0.001214392975103 Root 7 not converged, maximum delta is 0.001214392975098 Root 8 not converged, maximum delta is 0.005021617660850 Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.003493666875008 Root 12 not converged, maximum delta is 0.001012978398536 Root 13 not converged, maximum delta is 0.001012978398511 Root 14 not converged, maximum delta is 0.001544145375372 Root 15 not converged, maximum delta is 0.001544145375448 Excitation Energies [eV] at current iteration: Root 1 : 4.402082165852788 Change is -0.002143975944239 Root 2 : 9.661824449590823 Change is -0.001635599253878 Root 3 : 11.651969710696140 Change is -0.001837621783351 Root 4 : 13.536292399039910 Change is -0.001732290783862 Root 5 : 14.068146345099740 Change is -0.002607659186141 Root 6 : 14.618546452329190 Change is -0.000175638636532 Root 7 : 14.618546452337600 Change is -0.000175638636520 Root 8 : 16.781668829676120 Change is -0.004692666911937 Root 9 : 17.259332351609660 Change is -0.000366662022158 Root 10 : 17.259332351627530 Change is -0.000366662022049 Root 11 : 20.476498196009960 Change is -0.006139680692705 Root 12 : 21.880671404325650 Change is -0.000692663681801 Root 13 : 21.880671404338950 Change is -0.000692663681789 Root 14 : 22.830212060853150 Change is -0.001026924579224 Root 15 : 22.830212060875090 Change is -0.001026924579199 Iteration 3 Dimension 43 NMult 30 NNew 13 CISAX will form 13 AO SS matrices at one time. NMat= 13 NSing= 13 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.001057581150067 Root 13 not converged, maximum delta is 0.001057581150069 Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.402074345613336 Change is -0.000007820239452 Root 2 : 9.661823792967605 Change is -0.000000656623218 Root 3 : 11.651962320046100 Change is -0.000007390650044 Root 4 : 13.536273134883570 Change is -0.000019264156336 Root 5 : 14.068133150738130 Change is -0.000013194361608 Root 6 : 14.618545751079020 Change is -0.000000701250169 Root 7 : 14.618545751087400 Change is -0.000000701250193 Root 8 : 16.781643818127120 Change is -0.000025011549002 Root 9 : 17.259332350783000 Change is -0.000000000826656 Root 10 : 17.259332350800850 Change is -0.000000000826680 Root 11 : 20.476476996859110 Change is -0.000021199150849 Root 12 : 21.880670247066350 Change is -0.000001157259304 Root 13 : 21.880670247079570 Change is -0.000001157259382 Root 14 : 22.830210212083600 Change is -0.000001848769554 Root 15 : 22.830210212105610 Change is -0.000001848769481 Iteration 4 Dimension 45 NMult 43 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. 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 : 4.402074345613312 Change is -0.000000000000024 Root 2 : 9.661823792967640 Change is 0.000000000000036 Root 3 : 11.651962320046120 Change is 0.000000000000018 Root 4 : 13.536273134883580 Change is 0.000000000000012 Root 5 : 14.068133150738130 Change is 0.000000000000000 Root 6 : 14.618545751079030 Change is 0.000000000000012 Root 7 : 14.618545751087470 Change is 0.000000000000060 Root 8 : 16.781643818127180 Change is 0.000000000000054 Root 9 : 17.259332350782970 Change is -0.000000000000030 Root 10 : 17.259332350800810 Change is -0.000000000000036 Root 11 : 20.476476996859160 Change is 0.000000000000042 Root 12 : 21.880670244990510 Change is -0.000000002075838 Root 13 : 21.880670245003830 Change is -0.000000002075735 Root 14 : 22.830210212083680 Change is 0.000000000000085 Root 15 : 22.830210212105560 Change is -0.000000000000048 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 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= 3 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= 4 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= 5 X2= 1.000 Y2= 0.000 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= 6 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= 7 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= 8 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= 9 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= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.89D-15 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=-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-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=-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= 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= 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 1.8425 3.3947 0.8036 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.6764 0.4576 0.1881 9 1.3571 -0.1021 0.0000 1.8521 0.7832 10 0.1021 1.3571 0.0000 1.8521 0.7832 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 -0.4440 0.1971 0.3702 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.2005 0.0402 0.0435 9 -0.6683 0.0503 0.0000 0.4491 0.4720 10 -0.0503 -0.6683 0.0000 0.4491 0.4720 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 -0.0594 -0.7893 0.0000 10 0.7893 -0.0594 0.0000 11 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 14 -0.0590 -0.4347 0.0000 15 -0.4347 0.0590 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 -1.0488 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8056 -0.8056 -0.6444 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 -0.4736 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.7893 0.0594 10 0.0000 0.0000 0.0000 0.0000 -0.0594 -0.7893 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 -1.2901 0.1752 15 0.0000 0.0000 0.0000 0.0000 0.1752 1.2901 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 57.0116 -57.0110 0.0000 0.0002 10 -57.0110 57.0116 0.0000 0.0002 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 -0.8181 0.8181 0.5454 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.1356 0.1356 0.0904 9 -0.9069 -0.0051 0.0000 0.9120 0.6080 10 -0.0051 -0.9069 0.0000 0.9120 0.6080 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 4.4021 eV 281.65 nm f=0.0000 =2.000 1A -> 2A 0.68696 1A -> 4A -0.16377 1B -> 2B -0.68696 1B -> 4B 0.16377 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.938810060276 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 9.6618 eV 128.32 nm f=0.8036 =0.000 1A -> 2A 0.68821 1A -> 4A 0.15928 1B -> 2B 0.68821 1B -> 4B 0.15928 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.6520 eV 106.41 nm f=0.0000 =2.000 1A -> 3A 0.70498 1B -> 3B -0.70498 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.5363 eV 91.59 nm f=0.0000 =0.000 1A -> 3A 0.70625 1B -> 3B 0.70625 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 14.0681 eV 88.13 nm f=0.0000 =2.000 1A -> 2A -0.16629 1A -> 4A -0.68472 1B -> 2B 0.16629 1B -> 4B 0.68472 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.6185 eV 84.81 nm f=0.0000 =2.000 1A -> 5A -0.60999 1A -> 6A -0.35625 1B -> 5B 0.35625 1B -> 6B 0.60999 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.6185 eV 84.81 nm f=0.0000 =2.000 1A -> 5A 0.35625 1A -> 6A -0.60999 1B -> 5B 0.60999 1B -> 6B -0.35625 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 16.7816 eV 73.88 nm f=0.1881 =0.000 1A -> 2A 0.15819 1A -> 4A -0.68867 1B -> 2B 0.15819 1B -> 4B -0.68867 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 17.2593 eV 71.84 nm f=0.7832 =0.000 1A -> 5A 0.57543 1A -> 6A 0.41087 1B -> 5B 0.41087 1B -> 6B 0.57543 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 17.2593 eV 71.84 nm f=0.7832 =0.000 1A -> 5A -0.41087 1A -> 6A 0.57543 1B -> 5B 0.57543 1B -> 6B -0.41087 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 20.4765 eV 60.55 nm f=0.0000 =2.000 1A -> 7A -0.70488 1B -> 7B 0.70488 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 21.8807 eV 56.66 nm f=0.0000 =2.000 1A -> 8A -0.43272 1A -> 9A -0.55852 1B -> 8B 0.55852 1B -> 9B 0.43272 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 21.8807 eV 56.66 nm f=0.0000 =2.000 1A -> 8A -0.55852 1A -> 9A 0.43272 1B -> 8B -0.43272 1B -> 9B 0.55852 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 22.8302 eV 54.31 nm f=0.0000 =0.000 1A -> 8A -0.42028 1A -> 9A -0.56858 1B -> 8B -0.56858 1B -> 9B -0.42028 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 22.8302 eV 54.31 nm f=0.0000 =0.000 1A -> 8A 0.56858 1A -> 9A -0.42028 1B -> 8B -0.42028 1B -> 9B 0.56858 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:59:15 2021, MaxMem= 33554432 cpu: 8.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 16 2.456644 Leave Link 108 at Tue Feb 23 09:59:15 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 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 Feb 23 09:59:15 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.4070593912 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:59:15 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 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 Feb 23 09:59:15 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:59:15 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:59:15 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.855331202622708 Leave Link 401 at Tue Feb 23 09:59:16 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=14338470. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.09142166806601 DIIS: error= 3.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.09142166806601 IErMin= 1 ErrMin= 3.01D-03 ErrMax= 3.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 2.90D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.681 Goal= None Shift= 0.000 Gap= 1.681 Goal= None Shift= 0.000 GapD= 1.681 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.91D-05 MaxDP=1.51D-03 OVMax= 6.61D-03 Cycle 2 Pass 0 IDiag 1: E= -1.09150479099342 Delta-E= -0.000083122927 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.09150479099342 IErMin= 2 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-07 BMatP= 2.90D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: -0.204D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.203D-01 0.102D+01 Gap= 0.400 Goal= None Shift= 0.000 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=1.98D-04 DE=-8.31D-05 OVMax= 3.26D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.09150517968575 Delta-E= -0.000000388692 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.09150517968575 IErMin= 1 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 6.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.400 Goal= None Shift= 0.000 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=1.98D-04 DE=-3.89D-07 OVMax= 4.42D-05 Cycle 4 Pass 1 IDiag 1: E= -1.09150518360433 Delta-E= -0.000000003919 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.09150518360433 IErMin= 2 ErrMin= 1.84D-06 ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 6.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D+00 0.117D+01 Coeff: -0.169D+00 0.117D+01 Gap= 0.400 Goal= None Shift= 0.000 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=6.71D-06 DE=-3.92D-09 OVMax= 8.48D-06 Cycle 5 Pass 1 IDiag 1: E= -1.09150518371428 Delta-E= -0.000000000110 Rises=F Damp=F DIIS: error= 6.56D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.09150518371428 IErMin= 3 ErrMin= 6.56D-08 ErrMax= 6.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-13 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-01-0.137D+00 0.112D+01 Coeff: 0.180D-01-0.137D+00 0.112D+01 Gap= 0.400 Goal= None Shift= 0.000 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=2.72D-07 DE=-1.10D-10 OVMax= 2.59D-07 Cycle 6 Pass 1 IDiag 1: E= -1.09150518371458 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.30D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.09150518371458 IErMin= 4 ErrMin= 1.30D-09 ErrMax= 1.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-17 BMatP= 2.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-03 0.511D-02-0.530D-01 0.105D+01 Coeff: -0.668D-03 0.511D-02-0.530D-01 0.105D+01 Gap= 0.400 Goal= None Shift= 0.000 Gap= 0.400 Goal= None Shift= 0.000 RMSDP=2.52D-10 MaxDP=6.79D-09 DE=-3.00D-13 OVMax= 4.23D-09 SCF Done: E(UCAM-B3LYP) = -1.09150518371 A.U. after 6 cycles NFock= 6 Conv=0.25D-09 -V/T= 2.3244 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.241246718541D-01 PE=-2.786851862920D+00 EE= 4.641626161287D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:59:17 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 0.16364077D+02 **** Warning!!: The largest beta MO coefficient is 0.16364077D+02 Leave Link 801 at Tue Feb 23 09:59:17 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 3.952683054836157 Root 2 : 9.442475835568922 Root 3 : 11.566774088844030 Root 4 : 13.434035353045440 Root 5 : 13.821377111392820 Root 6 : 14.489065304634010 Root 7 : 14.489065304642330 Root 8 : 16.448488648900190 Root 9 : 17.099212088827050 Root 10 : 17.099212088844390 Root 11 : 20.010064785414090 Root 12 : 21.532821526464660 Root 13 : 21.532821526477830 Root 14 : 22.506609795576130 Root 15 : 22.506609795596620 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.003358526699633 Root 2 not converged, maximum delta is 0.003888800556633 Root 3 not converged, maximum delta is 0.002803297233017 Root 4 not converged, maximum delta is 0.002910423228142 Root 5 not converged, maximum delta is 0.002150661202867 Root 6 not converged, maximum delta is 0.001362772634256 Root 7 not converged, maximum delta is 0.001362772634260 Root 8 not converged, maximum delta is 0.003599086214033 Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.003085348387671 Root 12 not converged, maximum delta is 0.001291241972793 Root 13 not converged, maximum delta is 0.001291241972787 Root 14 not converged, maximum delta is 0.001789432982279 Root 15 not converged, maximum delta is 0.001789432982346 Excitation Energies [eV] at current iteration: Root 1 : 3.950775115660110 Change is -0.001907939176047 Root 2 : 9.441058768715088 Change is -0.001417066853834 Root 3 : 11.565126882047480 Change is -0.001647206796544 Root 4 : 13.432758452400080 Change is -0.001276900645358 Root 5 : 13.820048925917390 Change is -0.001328185475434 Root 6 : 14.488862397667440 Change is -0.000202906966572 Root 7 : 14.488862397675720 Change is -0.000202906966614 Root 8 : 16.446387153382710 Change is -0.002101495517477 Root 9 : 17.098881262673680 Change is -0.000330826153370 Root 10 : 17.098881262691090 Change is -0.000330826153298 Root 11 : 20.004622263978780 Change is -0.005442521435303 Root 12 : 21.532200255842800 Change is -0.000621270621865 Root 13 : 21.532200255856000 Change is -0.000621270621829 Root 14 : 22.505794434354460 Change is -0.000815361221659 Root 15 : 22.505794434374980 Change is -0.000815361221641 Iteration 3 Dimension 43 NMult 30 NNew 13 CISAX will form 13 AO SS matrices at one time. NMat= 13 NSing= 13 JSym2X= 0. DSYEVD-2 returned Info= 87 IAlg= 4 N= 43 NDim= 43 NE2= 346606 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 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.001908331439994 Root 13 not converged, maximum delta is 0.001908331439991 No map to state 14 New state 15 was old state 14 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.950767426635517 Change is -0.000007689024593 Root 2 : 9.441058347244260 Change is -0.000000421470828 Root 3 : 11.565119691617430 Change is -0.000007190430051 Root 4 : 13.432737753175420 Change is -0.000020699224659 Root 5 : 13.820041304194580 Change is -0.000007621722811 Root 6 : 14.488861761502030 Change is -0.000000636165411 Root 7 : 14.488861761510330 Change is -0.000000636165390 Root 8 : 16.446370293313190 Change is -0.000016860069523 Root 9 : 17.098881259197300 Change is -0.000000003476379 Root 10 : 17.098881259214690 Change is -0.000000003476406 Root 11 : 20.004596461295430 Change is -0.000025802683353 Root 12 : 21.532199318569410 Change is -0.000000937273389 Root 13 : 21.532199318582550 Change is -0.000000937273443 Root 14 : 22.345346096421090 Root 15 : 22.505792929290300 Change is -0.000001505064168 Iteration 4 Dimension 46 NMult 43 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.093743900075439 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.950767426635507 Change is -0.000000000000010 Root 2 : 9.441058347244294 Change is 0.000000000000033 Root 3 : 11.565119691617430 Change is -0.000000000000003 Root 4 : 13.432737677583950 Change is -0.000000075591475 Root 5 : 13.820041304194600 Change is 0.000000000000027 Root 6 : 14.488861761502050 Change is 0.000000000000018 Root 7 : 14.488861761510330 Change is 0.000000000000003 Root 8 : 16.446370293313170 Change is -0.000000000000015 Root 9 : 17.098881259197270 Change is -0.000000000000027 Root 10 : 17.098881259214670 Change is -0.000000000000018 Root 11 : 20.004596461295390 Change is -0.000000000000042 Root 12 : 21.532199316784300 Change is -0.000000001785105 Root 13 : 21.532199316797440 Change is -0.000000001785111 Root 14 : 21.696483099862760 Change is -0.648862996558324 Root 15 : 22.505792929288900 Change is -0.000000000001399 Iteration 5 Dimension 47 NMult 46 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 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.005181284063988 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.950767426635489 Change is -0.000000000000018 Root 2 : 9.441058347244246 Change is -0.000000000000048 Root 3 : 11.565119691617460 Change is 0.000000000000030 Root 4 : 13.432737666044800 Change is -0.000000011539142 Root 5 : 13.820041304194560 Change is -0.000000000000048 Root 6 : 14.488861761502060 Change is 0.000000000000012 Root 7 : 14.488861761510320 Change is -0.000000000000012 Root 8 : 16.446370293313180 Change is 0.000000000000006 Root 9 : 17.098881259197280 Change is 0.000000000000006 Root 10 : 17.098881259214690 Change is 0.000000000000024 Root 11 : 20.004596461295440 Change is 0.000000000000054 Root 12 : 21.532199316784260 Change is -0.000000000000042 Root 13 : 21.532199316797410 Change is -0.000000000000030 Root 14 : 21.694713974284270 Change is -0.001769125578495 Root 15 : 22.505792929288890 Change is -0.000000000000012 Iteration 6 Dimension 48 NMult 47 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 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.002204419316641 Root 13 not converged, maximum delta is 0.002204419316645 Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.950767426635514 Change is 0.000000000000024 Root 2 : 9.441058347244287 Change is 0.000000000000042 Root 3 : 11.565119691617470 Change is 0.000000000000012 Root 4 : 13.432737662217720 Change is -0.000000003827086 Root 5 : 13.820041304194540 Change is -0.000000000000018 Root 6 : 14.488861761502040 Change is -0.000000000000024 Root 7 : 14.488861761510320 Change is 0.000000000000000 Root 8 : 16.446370293313190 Change is 0.000000000000012 Root 9 : 17.098881259197280 Change is 0.000000000000000 Root 10 : 17.098881259214710 Change is 0.000000000000018 Root 11 : 20.004596461295480 Change is 0.000000000000036 Root 12 : 21.532199316784360 Change is 0.000000000000103 Root 13 : 21.532199316797480 Change is 0.000000000000066 Root 14 : 21.694699504188320 Change is -0.000014470095949 Root 15 : 22.505792929288920 Change is 0.000000000000036 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 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= 5 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= 2.000 S2= 2.000 ExtSpn: IState= 6 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= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 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= 9 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= 10 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= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.89D-15 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=-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 1.9048 3.6284 0.8392 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.6590 0.4343 0.1750 9 1.3621 -0.1600 0.0000 1.8810 0.7880 10 0.1600 1.3621 0.0000 1.8810 0.7880 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 -0.4367 0.1907 0.3664 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.1754 0.0308 0.0339 9 -0.6617 0.0777 0.0000 0.4439 0.4710 10 -0.0777 -0.6617 0.0000 0.4439 0.4710 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 -0.0954 -0.8128 0.0000 10 0.8128 -0.0954 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 -0.0785 -0.4631 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 -1.0728 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8152 -0.8152 -0.6484 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 -0.4310 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.8128 0.0954 10 0.0000 0.0000 0.0000 0.0000 -0.0954 -0.8128 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 0.3437 0.3437 -1.9197 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 -1.2947 0.2194 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 91.9397 -91.9385 0.0000 0.0004 10 -91.9385 91.9397 0.0000 0.0004 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 -0.8318 0.8318 0.5545 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.1156 0.1156 0.0771 9 -0.9014 -0.0124 0.0000 0.9138 0.6092 10 -0.0124 -0.9014 0.0000 0.9138 0.6092 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 3.9508 eV 313.82 nm f=0.0000 =2.000 1A -> 2A 0.68842 1A -> 4A -0.15768 1B -> 2B -0.68842 1B -> 4B 0.15768 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.946317145984 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 9.4411 eV 131.32 nm f=0.8392 =0.000 1A -> 2A 0.68686 1A -> 4A 0.16501 1B -> 2B 0.68686 1B -> 4B 0.16501 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.5651 eV 107.21 nm f=0.0000 =2.000 1A -> 3A 0.70504 1B -> 3B -0.70504 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.4327 eV 92.30 nm f=0.0000 =0.000 1A -> 3A 0.70623 1B -> 3B 0.70623 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 13.8200 eV 89.71 nm f=0.0000 =2.000 1A -> 2A -0.16013 1A -> 4A -0.68628 1B -> 2B 0.16013 1B -> 4B 0.68628 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.4889 eV 85.57 nm f=0.0000 =2.000 1A -> 5A -0.68084 1A -> 6A 0.18842 1B -> 5B 0.68084 1B -> 6B -0.18842 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.4889 eV 85.57 nm f=0.0000 =2.000 1A -> 5A -0.18842 1A -> 6A -0.68084 1B -> 5B 0.18842 1B -> 6B 0.68084 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 16.4464 eV 75.39 nm f=0.1750 =0.000 1A -> 2A 0.16398 1A -> 4A -0.68736 1B -> 2B 0.16398 1B -> 4B -0.68736 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 17.0989 eV 72.51 nm f=0.7880 =0.000 1A -> 5A 0.68502 1A -> 6A -0.17516 1B -> 5B 0.68502 1B -> 6B -0.17516 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 17.0989 eV 72.51 nm f=0.7880 =0.000 1A -> 5A 0.17516 1A -> 6A 0.68502 1B -> 5B 0.17516 1B -> 6B 0.68502 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 20.0046 eV 61.98 nm f=0.0000 =2.000 1A -> 7A -0.70483 1B -> 7B 0.70483 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 21.5322 eV 57.58 nm f=0.0000 =2.000 1A -> 8A -0.60516 1A -> 9A -0.36466 1B -> 8B 0.60516 1B -> 9B 0.36467 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 21.5322 eV 57.58 nm f=0.0000 =2.000 1A -> 8A 0.36466 1A -> 9A -0.60516 1B -> 8B -0.36467 1B -> 9B 0.60516 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 21.6947 eV 57.15 nm f=0.0000 =0.000 1A -> 7A -0.70568 1B -> 7B -0.70568 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 22.5058 eV 55.09 nm f=0.0000 =0.000 1A -> 8A -0.61800 1A -> 9A -0.34352 1B -> 8B -0.61800 1B -> 9B -0.34352 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:59:27 2021, MaxMem= 33554432 cpu: 9.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 17 2.551130 Leave Link 108 at Tue Feb 23 09:59:27 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 1.350000( 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 Feb 23 09:59:27 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 0.3919831175 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:59:27 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 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 Feb 23 09:59:27 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:59:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:59:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.849154530689927 Leave Link 401 at Tue Feb 23 09:59:27 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=14338470. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.08248656291079 DIIS: error= 2.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.08248656291079 IErMin= 1 ErrMin= 2.85D-03 ErrMax= 2.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-04 BMatP= 2.46D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.646 Goal= None Shift= 0.000 Gap= 1.646 Goal= None Shift= 0.000 GapD= 1.646 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.65D-05 MaxDP=1.50D-03 OVMax= 6.22D-03 Cycle 2 Pass 0 IDiag 1: E= -1.08255928398417 Delta-E= -0.000072721073 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.08255928398417 IErMin= 2 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-07 BMatP= 2.46D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.233D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.233D-01 0.102D+01 Gap= 0.385 Goal= None Shift= 0.000 Gap= 0.385 Goal= None Shift= 0.000 RMSDP=7.80D-06 MaxDP=1.98D-04 DE=-7.27D-05 OVMax= 3.26D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.08255979548636 Delta-E= -0.000000511502 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.08255979548636 IErMin= 1 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-09 BMatP= 6.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.385 Goal= None Shift= 0.000 Gap= 0.385 Goal= None Shift= 0.000 RMSDP=7.80D-06 MaxDP=1.98D-04 DE=-5.12D-07 OVMax= 4.27D-05 Cycle 4 Pass 1 IDiag 1: E= -1.08255979909340 Delta-E= -0.000000003607 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.08255979909340 IErMin= 2 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 6.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D+00 0.116D+01 Coeff: -0.164D+00 0.116D+01 Gap= 0.385 Goal= None Shift= 0.000 Gap= 0.385 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=6.65D-06 DE=-3.61D-09 OVMax= 8.21D-06 Cycle 5 Pass 1 IDiag 1: E= -1.08255979919582 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 6.27D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.08255979919582 IErMin= 3 ErrMin= 6.27D-08 ErrMax= 6.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-13 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-01-0.118D+00 0.110D+01 Coeff: 0.142D-01-0.118D+00 0.110D+01 Gap= 0.385 Goal= None Shift= 0.000 Gap= 0.385 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=2.96D-07 DE=-1.02D-10 OVMax= 2.82D-07 Cycle 6 Pass 1 IDiag 1: E= -1.08255979919616 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.06D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.08255979919616 IErMin= 4 ErrMin= 2.06D-09 ErrMax= 2.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-16 BMatP= 2.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-03 0.533D-02-0.680D-01 0.106D+01 Coeff: -0.582D-03 0.533D-02-0.680D-01 0.106D+01 Gap= 0.385 Goal= None Shift= 0.000 Gap= 0.385 Goal= None Shift= 0.000 RMSDP=2.99D-10 MaxDP=7.73D-09 DE=-3.44D-13 OVMax= 4.98D-09 SCF Done: E(UCAM-B3LYP) = -1.08255979920 A.U. after 6 cycles NFock= 6 Conv=0.30D-09 -V/T= 2.3342 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.113721264900D-01 PE=-2.740177818293D+00 EE= 4.542627751324D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:59:29 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 0.15530200D+02 **** Warning!!: The largest beta MO coefficient is 0.15530200D+02 Leave Link 801 at Tue Feb 23 09:59:29 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 12 was old state 13 New state 13 was old state 12 Excitation Energies [eV] at current iteration: Root 1 : 3.525505139738013 Root 2 : 9.233433442908966 Root 3 : 11.486679320645410 Root 4 : 13.336444974667160 Root 5 : 13.591977102385750 Root 6 : 14.373546923869150 Root 7 : 14.373546923877730 Root 8 : 16.136011862264760 Root 9 : 16.951195421221640 Root 10 : 16.951195421238630 Root 11 : 19.544700118623800 Root 12 : 21.197793388788590 Root 13 : 21.197793390334900 Root 14 : 21.292866796836510 Root 15 : 22.194721450410420 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.003078322040292 Root 2 not converged, maximum delta is 0.003775000530731 Root 3 not converged, maximum delta is 0.002442796452540 Root 4 not converged, maximum delta is 0.002254595213353 Root 5 not converged, maximum delta is 0.002511944984885 Root 6 not converged, maximum delta is 0.002022662221083 Root 7 not converged, maximum delta is 0.002022662221076 Root 8 not converged, maximum delta is 0.002663943051110 Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.002806994344995 Root 12 not converged, maximum delta is 0.035792934873159 Root 13 not converged, maximum delta is 0.035765345614043 Root 14 not converged, maximum delta is 0.005029303286443 Root 15 not converged, maximum delta is 0.001578972142404 Excitation Energies [eV] at current iteration: Root 1 : 3.523804305528490 Change is -0.001700834209522 Root 2 : 9.232115150855490 Change is -0.001318292053476 Root 3 : 11.485233177923510 Change is -0.001446142721900 Root 4 : 13.335352220458080 Change is -0.001092754209078 Root 5 : 13.591136286498090 Change is -0.000840815887662 Root 6 : 14.373371042069970 Change is -0.000175881799184 Root 7 : 14.373371042078530 Change is -0.000175881799196 Root 8 : 16.134961236581990 Change is -0.001050625682775 Root 9 : 16.950915237877720 Change is -0.000280183343920 Root 10 : 16.950915237894730 Change is -0.000280183343896 Root 11 : 19.539982815470570 Change is -0.004717303153232 Root 12 : 21.197128919063420 Change is -0.000664469725170 Root 13 : 21.197128919446910 Change is -0.000664470887986 Root 14 : 21.286322174915080 Change is -0.006544621921428 Root 15 : 22.193963493054150 Change is -0.000757957356270 Iteration 3 Dimension 43 NMult 30 NNew 13 CISAX will form 13 AO SS matrices at one time. NMat= 13 NSing= 13 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. New state 12 was old state 13 Root 12 not converged, maximum delta is 0.198083708993792 New state 13 was old state 12 Root 13 not converged, maximum delta is 0.198083722382318 Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.523797520862372 Change is -0.000006784666119 Root 2 : 9.232114758314069 Change is -0.000000392541422 Root 3 : 11.485225718703940 Change is -0.000007459219571 Root 4 : 13.335351352549590 Change is -0.000000867908495 Root 5 : 13.591131239631170 Change is -0.000005046866919 Root 6 : 14.373370741274910 Change is -0.000000300795058 Root 7 : 14.373370741283550 Change is -0.000000300794986 Root 8 : 16.134951038409700 Change is -0.000010198172293 Root 9 : 16.950915235598200 Change is -0.000000002279525 Root 10 : 16.950915235615220 Change is -0.000000002279512 Root 11 : 19.539953968098330 Change is -0.000028847372239 Root 12 : 21.197128058810510 Change is -0.000000860636404 Root 13 : 21.197128058818570 Change is -0.000000860244849 Root 14 : 21.286316149814820 Change is -0.000006025100262 Root 15 : 22.193962189533990 Change is -0.000001303520160 Iteration 4 Dimension 45 NMult 43 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. DSYEVD-2 returned Info= 91 IAlg= 4 N= 45 NDim= 45 NE2= 331202 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 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.046111339584310 Root 13 not converged, maximum delta is 0.046111340876995 Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.523797520862365 Change is -0.000000000000007 Root 2 : 9.232114758314086 Change is 0.000000000000018 Root 3 : 11.485225718703920 Change is -0.000000000000023 Root 4 : 13.335351352549600 Change is 0.000000000000011 Root 5 : 13.591131239631220 Change is 0.000000000000054 Root 6 : 14.373370741274950 Change is 0.000000000000042 Root 7 : 14.373370741283550 Change is 0.000000000000003 Root 8 : 16.134951038409730 Change is 0.000000000000033 Root 9 : 16.950915235598180 Change is -0.000000000000015 Root 10 : 16.950915235615220 Change is -0.000000000000006 Root 11 : 19.539953968098350 Change is 0.000000000000021 Root 12 : 21.197128057042230 Change is -0.000000001768281 Root 13 : 21.197128057054270 Change is -0.000000001764302 Root 14 : 21.286316149814810 Change is -0.000000000000009 Root 15 : 22.193962189529840 Change is -0.000000000004154 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 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= 2.000 S2= 2.000 ExtSpn: IState= 4 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= 5 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= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 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= 8 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= 9 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= 10 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= 11 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= 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=-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 1.9668 3.8684 0.8750 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.6417 0.4118 0.1628 9 1.3475 -0.3034 0.0000 1.9079 0.7923 10 0.3034 1.3475 0.0000 1.9079 0.7923 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 -0.4288 0.1838 0.3612 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.1515 0.0229 0.0258 9 -0.6463 0.1455 0.0000 0.4389 0.4697 10 -0.1455 -0.6463 0.0000 0.4389 0.4697 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 -0.1857 -0.8244 0.0000 10 0.8244 -0.1857 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 -0.0838 -0.4942 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 -1.0938 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8242 -0.8242 -0.6524 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 -0.3865 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.8244 0.1857 10 0.0000 0.0000 0.0000 0.0000 -0.1857 -0.8244 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 0.3334 0.3334 -1.9494 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 -1.3057 0.2213 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 9 176.9122 -176.9060 0.0000 0.0021 10 -176.9060 176.9122 0.0000 0.0021 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 -0.8433 0.8433 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 -0.0972 0.0972 0.0648 9 -0.8709 -0.0442 0.0000 0.9151 0.6100 10 -0.0442 -0.8709 0.0000 0.9151 0.6100 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 3.5238 eV 351.85 nm f=0.0000 =2.000 1A -> 2A 0.68979 1A -> 4A -0.15172 1B -> 2B -0.68979 1B -> 4B 0.15172 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.953062617468 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 9.2321 eV 134.30 nm f=0.8750 =0.000 1A -> 2A 0.68567 1A -> 4A 0.16992 1B -> 2B 0.68567 1B -> 4B 0.16992 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.4852 eV 107.95 nm f=0.0000 =2.000 1A -> 3A 0.70509 1B -> 3B -0.70509 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.3354 eV 92.97 nm f=0.0000 =0.000 1A -> 3A 0.70622 1B -> 3B 0.70622 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 13.5911 eV 91.22 nm f=0.0000 =2.000 1A -> 2A -0.15410 1A -> 4A -0.68773 1B -> 2B 0.15410 1B -> 4B 0.68773 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.3734 eV 86.26 nm f=0.0000 =2.000 1A -> 5A 0.33523 1A -> 6A -0.62186 1B -> 5B -0.33524 1B -> 6B 0.62185 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.3734 eV 86.26 nm f=0.0000 =2.000 1A -> 5A -0.62186 1A -> 6A -0.33523 1B -> 5B 0.62185 1B -> 6B 0.33524 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 16.1350 eV 76.84 nm f=0.1628 =0.000 1A -> 2A 0.16896 1A -> 4A -0.68619 1B -> 2B 0.16896 1B -> 4B -0.68619 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.9509 eV 73.14 nm f=0.7923 =0.000 1A -> 5A -0.38531 1A -> 6A 0.59286 1B -> 5B -0.38532 1B -> 6B 0.59286 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.9509 eV 73.14 nm f=0.7923 =0.000 1A -> 5A 0.59286 1A -> 6A 0.38531 1B -> 5B 0.59286 1B -> 6B 0.38532 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 19.5400 eV 63.45 nm f=0.0000 =2.000 1A -> 7A -0.70479 1B -> 7B 0.70479 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 21.1971 eV 58.49 nm f=0.0000 =2.000 1A -> 8A -0.70156 1B -> 9B 0.70156 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 21.1971 eV 58.49 nm f=0.0000 =2.000 1A -> 9A -0.70156 1B -> 8B 0.70156 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 21.2863 eV 58.25 nm f=0.0000 =0.000 1A -> 7A -0.70574 1B -> 7B -0.70574 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 22.1940 eV 55.86 nm f=0.0000 =0.000 1A -> 8A -0.69752 1A -> 9A 0.11577 1B -> 8B 0.11577 1B -> 9B -0.69752 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:59:38 2021, MaxMem= 33554432 cpu: 8.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 18 2.645617 Leave Link 108 at Tue Feb 23 09:59:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 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 Feb 23 09:59:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3779837204 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:59:38 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 Feb 23 09:59:38 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:59:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:59:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.843107344828985 Leave Link 401 at Tue Feb 23 09:59:39 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=14338470. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.07372446779453 DIIS: error= 2.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.07372446779453 IErMin= 1 ErrMin= 2.70D-03 ErrMax= 2.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 2.09D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.621 Goal= None Shift= 0.000 Gap= 1.621 Goal= None Shift= 0.000 GapD= 1.621 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.38D-05 MaxDP=1.49D-03 OVMax= 5.85D-03 Cycle 2 Pass 0 IDiag 1: E= -1.07378811177087 Delta-E= -0.000063643976 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.07378811177087 IErMin= 2 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-07 BMatP= 2.09D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.260D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.260D-01 0.103D+01 Gap= 0.371 Goal= None Shift= 0.000 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.90D-06 MaxDP=1.98D-04 DE=-6.36D-05 OVMax= 3.25D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.07378826200968 Delta-E= -0.000000150239 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.07378826200968 IErMin= 1 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-09 BMatP= 5.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.371 Goal= None Shift= 0.000 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.90D-06 MaxDP=1.98D-04 DE=-1.50D-07 OVMax= 4.14D-05 Cycle 4 Pass 1 IDiag 1: E= -1.07378826534430 Delta-E= -0.000000003335 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.07378826534430 IErMin= 2 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 5.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D+00 0.116D+01 Coeff: -0.156D+00 0.116D+01 Gap= 0.371 Goal= None Shift= 0.000 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=6.60D-06 DE=-3.33D-09 OVMax= 7.91D-06 Cycle 5 Pass 1 IDiag 1: E= -1.07378826543960 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 5.89D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.07378826543960 IErMin= 3 ErrMin= 5.89D-08 ErrMax= 5.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-13 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01-0.107D+00 0.110D+01 Coeff: 0.110D-01-0.107D+00 0.110D+01 Gap= 0.371 Goal= None Shift= 0.000 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=3.39D-07 DE=-9.53D-11 OVMax= 3.30D-07 Cycle 6 Pass 1 IDiag 1: E= -1.07378826544002 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.82D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.07378826544002 IErMin= 4 ErrMin= 2.82D-09 ErrMax= 2.82D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-16 BMatP= 2.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-03 0.592D-02-0.817D-01 0.108D+01 Coeff: -0.516D-03 0.592D-02-0.817D-01 0.108D+01 Gap= 0.371 Goal= None Shift= 0.000 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.57D-10 MaxDP=8.68D-09 DE=-4.26D-13 OVMax= 5.98D-09 SCF Done: E(UCAM-B3LYP) = -1.07378826544 A.U. after 6 cycles NFock= 6 Conv=0.36D-09 -V/T= 2.3421 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.001023004821D-01 PE=-2.696677769553D+00 EE= 4.448034832094D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:59:40 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 0.14730006D+02 **** Warning!!: The largest beta MO coefficient is 0.14730006D+02 Leave Link 801 at Tue Feb 23 09:59:40 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 3.122015423145149 Root 2 : 9.035989025949787 Root 3 : 11.412913398849460 Root 4 : 13.244548706987000 Root 5 : 13.380240878350970 Root 6 : 14.271389472768560 Root 7 : 14.271389472776400 Root 8 : 15.846892181519340 Root 9 : 16.814933053174060 Root 10 : 16.814933053187140 Root 11 : 19.089917926162330 Root 12 : 20.875434817441500 Root 13 : 20.875434817552020 Root 14 : 20.892879960204530 Root 15 : 21.894635248916490 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.002825031289667 Root 2 not converged, maximum delta is 0.003621718341607 Root 3 not converged, maximum delta is 0.002186715138969 Root 4 not converged, maximum delta is 0.002023901009066 Root 5 not converged, maximum delta is 0.002781895945801 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.002047986877121 Root 9 not converged, maximum delta is 0.003773279310554 Root 10 not converged, maximum delta is 0.003773279310555 Root 11 not converged, maximum delta is 0.002713772730950 Root 12 not converged, maximum delta is 0.155676495913003 Root 13 not converged, maximum delta is 0.155676503826386 Root 14 not converged, maximum delta is 0.004749536705429 Root 15 not converged, maximum delta is 0.001497215621415 Excitation Energies [eV] at current iteration: Root 1 : 3.120494798557166 Change is -0.001520624587983 Root 2 : 9.034795434318541 Change is -0.001193591631246 Root 3 : 11.411633120556100 Change is -0.001280278293360 Root 4 : 13.243582776113500 Change is -0.000965930873498 Root 5 : 13.379660089493210 Change is -0.000580788857763 Root 6 : 14.271089631387250 Change is -0.000299841381318 Root 7 : 14.271089631395100 Change is -0.000299841381300 Root 8 : 15.846265720287420 Change is -0.000626461231922 Root 9 : 16.814640073443960 Change is -0.000292979730101 Root 10 : 16.814640073457090 Change is -0.000292979730046 Root 11 : 19.086183678517990 Change is -0.003734247644340 Root 12 : 20.874728428749040 Change is -0.000706388692465 Root 13 : 20.874728428758780 Change is -0.000706388793236 Root 14 : 20.887511648479070 Change is -0.005368311725460 Root 15 : 21.893917711100790 Change is -0.000717537815708 Iteration 3 Dimension 43 NMult 30 NNew 13 CISAX will form 13 AO SS matrices at one time. NMat= 13 NSing= 13 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 0.001198804957692 Root 7 not converged, maximum delta is 0.001198804957692 Root 8 has converged. Root 9 not converged, maximum delta is 0.002503879085974 Root 10 not converged, maximum delta is 0.002503879085975 Root 11 has converged. Root 12 not converged, maximum delta is 0.011900677912143 Root 13 not converged, maximum delta is 0.011900677964469 Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.120489104696861 Change is -0.000005693860305 Root 2 : 9.034795029327148 Change is -0.000000404991393 Root 3 : 11.411627057376100 Change is -0.000006063179998 Root 4 : 13.243581947374240 Change is -0.000000828739265 Root 5 : 13.379656647774430 Change is -0.000003441718780 Root 6 : 14.271089627169210 Change is -0.000000004218037 Root 7 : 14.271089627177060 Change is -0.000000004218043 Root 8 : 15.846258980413100 Change is -0.000006739874320 Root 9 : 16.814639679848240 Change is -0.000000393595722 Root 10 : 16.814639679861390 Change is -0.000000393595698 Root 11 : 19.086153180319850 Change is -0.000030498198143 Root 12 : 20.874727574176160 Change is -0.000000854572874 Root 13 : 20.874727574186040 Change is -0.000000854572741 Root 14 : 20.887504914611230 Change is -0.000006733867839 Root 15 : 21.893916472465510 Change is -0.000001238635281 Iteration 4 Dimension 47 NMult 43 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001754605980597 Root 7 not converged, maximum delta is 0.001754605980590 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.003494684850342 Root 13 not converged, maximum delta is 0.003494684830450 Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.120489104696861 Change is 0.000000000000000 Root 2 : 9.034795029327100 Change is -0.000000000000048 Root 3 : 11.411627057376090 Change is -0.000000000000012 Root 4 : 13.243581947374240 Change is 0.000000000000000 Root 5 : 13.379656647774430 Change is 0.000000000000006 Root 6 : 14.271089417176930 Change is -0.000000209992283 Root 7 : 14.271089417184790 Change is -0.000000209992265 Root 8 : 15.846258980413140 Change is 0.000000000000036 Root 9 : 16.814639679834540 Change is -0.000000000013698 Root 10 : 16.814639679847630 Change is -0.000000000013758 Root 11 : 19.086153180319940 Change is 0.000000000000085 Root 12 : 20.874727572479710 Change is -0.000000001696458 Root 13 : 20.874727572489480 Change is -0.000000001696567 Root 14 : 20.887504914611210 Change is -0.000000000000018 Root 15 : 21.893916472465250 Change is -0.000000000000260 Convergence on energies, max DE= 2.10D-07. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 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= 6 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= 7 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= 8 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= 9 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= 10 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= 11 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= 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=-1.55D-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=-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 2.0285 4.1149 0.9108 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.6247 0.3903 0.1515 9 1.2954 -0.5047 0.0000 1.9329 0.7963 10 0.5047 1.2954 0.0000 1.9329 0.7963 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 -0.4203 0.1767 0.3548 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.1288 0.0166 0.0190 9 -0.6139 0.2392 0.0000 0.4341 0.4683 10 -0.2392 -0.6139 0.0000 0.4341 0.4683 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 -0.3164 -0.8121 0.0000 10 0.8121 -0.3164 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 -0.0891 -0.5258 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 -1.1120 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8324 -0.8324 -0.6564 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 -0.3406 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.8121 0.3164 10 0.0000 0.0000 0.0000 0.0000 -0.3164 -0.8121 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 0.3227 0.3227 -1.9787 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 -1.3166 0.2231 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 9 289.8232 -289.8232 0.0000 0.0000 10 -289.8232 289.8232 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 -0.8527 0.8527 0.5684 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.0804 0.0804 0.0536 9 -0.7953 -0.1207 0.0000 0.9160 0.6106 10 -0.1207 -0.7953 0.0000 0.9160 0.6106 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 3.1205 eV 397.32 nm f=0.0000 =2.000 1A -> 2A 0.69106 1A -> 4A -0.14599 1B -> 2B -0.69106 1B -> 4B 0.14599 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.959112395933 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 9.0348 eV 137.23 nm f=0.9108 =0.000 1A -> 2A 0.68463 1A -> 4A 0.17410 1B -> 2B 0.68463 1B -> 4B 0.17410 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.4116 eV 108.65 nm f=0.0000 =2.000 1A -> 3A 0.70515 1B -> 3B -0.70515 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.2436 eV 93.62 nm f=0.0000 =0.000 1A -> 3A 0.70620 1B -> 3B 0.70620 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 13.3797 eV 92.67 nm f=0.0000 =2.000 1A -> 2A -0.14830 1A -> 4A -0.68907 1B -> 2B 0.14830 1B -> 4B 0.68907 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.2711 eV 86.88 nm f=0.0000 =2.000 1A -> 5A -0.12835 1A -> 6A -0.69473 1B -> 5B 0.69473 1B -> 6B 0.12834 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.2711 eV 86.88 nm f=0.0000 =2.000 1A -> 5A -0.69473 1A -> 6A 0.12835 1B -> 5B -0.12834 1B -> 6B 0.69473 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 15.8463 eV 78.24 nm f=0.1515 =0.000 1A -> 2A 0.17319 1A -> 4A -0.68517 1B -> 2B 0.17319 1B -> 4B -0.68517 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.8146 eV 73.74 nm f=0.7963 =0.000 1A -> 6A 0.70613 1B -> 5B 0.70613 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.8146 eV 73.74 nm f=0.7963 =0.000 1A -> 5A 0.70613 1B -> 6B 0.70613 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 19.0862 eV 64.96 nm f=0.0000 =2.000 1A -> 7A -0.70477 1B -> 7B 0.70477 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 20.8747 eV 59.39 nm f=0.0000 =2.000 1A -> 8A -0.68697 1A -> 9A -0.16515 1B -> 8B 0.68697 1B -> 9B 0.16515 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 20.8747 eV 59.39 nm f=0.0000 =2.000 1A -> 8A 0.16515 1A -> 9A -0.68697 1B -> 8B -0.16515 1B -> 9B 0.68697 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 20.8875 eV 59.36 nm f=0.0000 =0.000 1A -> 7A -0.70579 1B -> 7B -0.70579 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 21.8939 eV 56.63 nm f=0.0000 =0.000 1A -> 8A -0.69070 1A -> 9A -0.15122 1B -> 8B -0.69070 1B -> 9B -0.15122 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 09:59:49 2021, MaxMem= 33554432 cpu: 8.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 19 2.740103 Leave Link 108 at Tue Feb 23 09:59:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.450000( 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 Feb 23 09:59:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3649497990 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 09:59:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 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 Feb 23 09:59:49 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 09:59:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 09:59:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.837213051648189 Leave Link 401 at Tue Feb 23 09:59:50 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14338470. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.06516530237606 DIIS: error= 2.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.06516530237606 IErMin= 1 ErrMin= 2.55D-03 ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.55D-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=7.12D-05 MaxDP=1.48D-03 OVMax= 5.51D-03 Cycle 2 Pass 0 IDiag 1: E= -1.06522104585703 Delta-E= -0.000055743481 Rises=F Damp=F DIIS: error= 8.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.06522104585703 IErMin= 2 ErrMin= 8.80D-05 ErrMax= 8.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 1.78D-04 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= 0.358 Goal= None Shift= 0.000 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=1.98D-04 DE=-5.57D-05 OVMax= 3.25D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.06522098783228 Delta-E= 0.000000058025 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.06522098783228 IErMin= 1 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 5.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.358 Goal= None Shift= 0.000 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=1.98D-04 DE= 5.80D-08 OVMax= 4.00D-05 Cycle 4 Pass 1 IDiag 1: E= -1.06522099087146 Delta-E= -0.000000003039 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.06522099087146 IErMin= 2 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 5.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D+00 0.117D+01 Coeff: -0.166D+00 0.117D+01 Gap= 0.358 Goal= None Shift= 0.000 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=6.60D-06 DE=-3.04D-09 OVMax= 7.72D-06 Cycle 5 Pass 1 IDiag 1: E= -1.06522099095996 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 4.89D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.06522099095996 IErMin= 3 ErrMin= 4.89D-08 ErrMax= 4.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-01-0.108D+00 0.110D+01 Coeff: 0.126D-01-0.108D+00 0.110D+01 Gap= 0.358 Goal= None Shift= 0.000 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=2.78D-07 DE=-8.85D-11 OVMax= 2.56D-07 Cycle 6 Pass 1 IDiag 1: E= -1.06522099096028 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.27D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.06522099096028 IErMin= 4 ErrMin= 2.27D-09 ErrMax= 2.27D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-16 BMatP= 1.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-03 0.513D-02-0.737D-01 0.107D+01 Coeff: -0.522D-03 0.513D-02-0.737D-01 0.107D+01 Gap= 0.358 Goal= None Shift= 0.000 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.75D-10 MaxDP=6.85D-09 DE=-3.18D-13 OVMax= 4.62D-09 SCF Done: E(UCAM-B3LYP) = -1.06522099096 A.U. after 6 cycles NFock= 6 Conv=0.27D-09 -V/T= 2.3481 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.901785211681D-01 PE=-2.656108772682D+00 EE= 4.357594615258D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 09:59:51 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 0.13981952D+02 **** Warning!!: The largest beta MO coefficient is 0.13981952D+02 Leave Link 801 at Tue Feb 23 09:59:51 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 12 was old state 14 New state 14 was old state 12 Excitation Energies [eV] at current iteration: Root 1 : 2.741372900794510 Root 2 : 8.849983586983914 Root 3 : 11.344900919165620 Root 4 : 13.157814825980370 Root 5 : 13.184678143847050 Root 6 : 14.181403574358150 Root 7 : 14.181403574365190 Root 8 : 15.579513013972070 Root 9 : 16.689817384644050 Root 10 : 16.689817384653680 Root 11 : 18.649623396747980 Root 12 : 20.506623597668050 Root 13 : 20.565141344353360 Root 14 : 20.565141344507310 Root 15 : 21.605705010041790 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 496803 trying DSYEV. Root 1 not converged, maximum delta is 0.002581943957028 Root 2 not converged, maximum delta is 0.003442032978020 Root 3 not converged, maximum delta is 0.002029270063283 Root 4 not converged, maximum delta is 0.001818320827850 Root 5 not converged, maximum delta is 0.002928453494757 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001710843658006 Root 9 not converged, maximum delta is 0.001566538577060 Root 10 not converged, maximum delta is 0.001566538577062 Root 11 not converged, maximum delta is 0.002593749962001 Root 12 not converged, maximum delta is 0.004159402436086 Root 13 not converged, maximum delta is 0.091025431437263 Root 14 not converged, maximum delta is 0.091017685384077 Root 15 not converged, maximum delta is 0.001323583257252 Excitation Energies [eV] at current iteration: Root 1 : 2.740004955987872 Change is -0.001367944806638 Root 2 : 8.848881552684061 Change is -0.001102034299852 Root 3 : 11.343753506518490 Change is -0.001147412647133 Root 4 : 13.156977691116040 Change is -0.000837134864331 Root 5 : 13.184085774334270 Change is -0.000592369512781 Root 6 : 14.181079876698990 Change is -0.000323697659162 Root 7 : 14.181079876706010 Change is -0.000323697659183 Root 8 : 15.579097186949080 Change is -0.000415827022988 Root 9 : 16.689321995879930 Change is -0.000495388764121 Root 10 : 16.689321995889560 Change is -0.000495388764121 Root 11 : 18.646681280649060 Change is -0.002942116098916 Root 12 : 20.502433082887850 Change is -0.004190514780193 Root 13 : 20.564464251572910 Change is -0.000677092780443 Root 14 : 20.564464251627380 Change is -0.000677092879927 Root 15 : 21.605080543397300 Change is -0.000624466644492 Iteration 3 Dimension 43 NMult 30 NNew 13 CISAX will form 13 AO SS matrices at one time. NMat= 13 NSing= 13 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 0.001153182979768 Root 7 not converged, maximum delta is 0.001153182979775 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. New state 13 was old state 14 Root 13 not converged, maximum delta is 0.347392782314007 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.347392781351619 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.740000324318564 Change is -0.000004631669308 Root 2 : 8.848881106128289 Change is -0.000000446555773 Root 3 : 11.343747839987260 Change is -0.000005666531223 Root 4 : 13.156976899847370 Change is -0.000000791268667 Root 5 : 13.184082697670310 Change is -0.000003076663957 Root 6 : 14.181079875280310 Change is -0.000000001418686 Root 7 : 14.181079875287330 Change is -0.000000001418677 Root 8 : 15.579092926646460 Change is -0.000004260302623 Root 9 : 16.689321567233310 Change is -0.000000428646626 Root 10 : 16.689321567242880 Change is -0.000000428646680 Root 11 : 18.646648651350920 Change is -0.000032629298150 Root 12 : 20.502426137747810 Change is -0.000006945140036 Root 13 : 20.564463359525700 Change is -0.000000892101684 Root 14 : 20.564463359537570 Change is -0.000000892035341 Root 15 : 21.605079409226320 Change is -0.000001134170978 Iteration 4 Dimension 47 NMult 43 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. 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 : 2.740000324318558 Change is -0.000000000000006 Root 2 : 8.848881106128312 Change is 0.000000000000024 Root 3 : 11.343747839987260 Change is 0.000000000000000 Root 4 : 13.156976899847390 Change is 0.000000000000012 Root 5 : 13.184082697670340 Change is 0.000000000000030 Root 6 : 14.181079753693780 Change is -0.000000121586529 Root 7 : 14.181079753700790 Change is -0.000000121586547 Root 8 : 15.579092926646420 Change is -0.000000000000042 Root 9 : 16.689321567232020 Change is -0.000000000001287 Root 10 : 16.689321567241600 Change is -0.000000000001275 Root 11 : 18.646648651350910 Change is -0.000000000000006 Root 12 : 20.502426137747830 Change is 0.000000000000012 Root 13 : 20.564463357963480 Change is -0.000000001562214 Root 14 : 20.564463357975650 Change is -0.000000001561924 Root 15 : 21.605079409225830 Change is -0.000000000000489 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 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= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 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= 7 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= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.66D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 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= 10 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= 11 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= 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= 1.000 Y2= 0.000 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= 1.000 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= 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 2.0899 4.3676 0.9469 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.6084 0.3702 0.1413 9 1.2628 -0.6012 0.0000 1.9560 0.7998 10 0.6012 1.2628 0.0000 1.9560 0.7998 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 -0.4115 0.1693 0.3471 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.1072 0.0115 0.0134 9 -0.5917 0.2817 0.0000 0.4294 0.4667 10 -0.2817 -0.5917 0.0000 0.4294 0.4667 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 -0.3859 -0.8106 0.0000 10 0.8106 -0.3859 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 -0.0945 -0.5578 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 -1.1275 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8399 -0.8399 -0.6603 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 -0.2938 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.8106 0.3859 10 0.0000 0.0000 0.0000 0.0000 -0.3859 -0.8106 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.3114 0.3114 -2.0075 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 -1.3275 0.2249 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 9 344.6078 -344.6077 0.0000 0.0000 10 -344.6077 344.6078 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 -0.8599 0.8599 0.5733 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.0652 0.0652 0.0435 9 -0.7471 -0.1693 0.0000 0.9165 0.6110 10 -0.1693 -0.7471 0.0000 0.9165 0.6110 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 2.7400 eV 452.50 nm f=0.0000 =2.000 1A -> 2A 0.69222 1A -> 4A -0.14054 1B -> 2B -0.69222 1B -> 4B 0.14054 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.964527827453 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 8.8489 eV 140.11 nm f=0.9469 =0.000 1A -> 2A 0.68373 1A -> 4A 0.17764 1B -> 2B 0.68373 1B -> 4B 0.17764 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.3437 eV 109.30 nm f=0.0000 =2.000 1A -> 3A 0.70521 1B -> 3B -0.70521 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.1570 eV 94.23 nm f=0.0000 =0.000 1A -> 3A 0.70617 1B -> 3B 0.70617 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 13.1841 eV 94.04 nm f=0.0000 =2.000 1A -> 2A -0.14278 1A -> 4A -0.69029 1B -> 2B 0.14278 1B -> 4B 0.69029 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.1811 eV 87.43 nm f=0.0000 =2.000 1A -> 5A -0.70613 1B -> 6B 0.70613 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.1811 eV 87.43 nm f=0.0000 =2.000 1A -> 6A -0.70613 1B -> 5B 0.70613 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 15.5791 eV 79.58 nm f=0.1413 =0.000 1A -> 2A 0.17679 1A -> 4A -0.68429 1B -> 2B 0.17679 1B -> 4B -0.68429 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.6893 eV 74.29 nm f=0.7998 =0.000 1A -> 5A 0.69110 1A -> 6A -0.14949 1B -> 5B -0.14949 1B -> 6B 0.69110 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.6893 eV 74.29 nm f=0.7998 =0.000 1A -> 5A 0.14949 1A -> 6A 0.69110 1B -> 5B 0.69110 1B -> 6B 0.14949 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 18.6466 eV 66.49 nm f=0.0000 =2.000 1A -> 7A -0.70476 1B -> 7B 0.70476 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 20.5024 eV 60.47 nm f=0.0000 =0.000 1A -> 7A -0.70582 1B -> 7B -0.70582 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 20.5645 eV 60.29 nm f=0.0000 =2.000 1A -> 8A -0.15462 1A -> 9A -0.68942 1B -> 8B 0.15462 1B -> 9B 0.68942 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 20.5645 eV 60.29 nm f=0.0000 =2.000 1A -> 8A -0.68942 1A -> 9A 0.15462 1B -> 8B 0.68942 1B -> 9B -0.15462 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 21.6051 eV 57.39 nm f=0.0000 =0.000 1A -> 8A -0.29928 1A -> 9A -0.64060 1B -> 8B -0.29928 1B -> 9B -0.64060 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:00:00 2021, MaxMem= 33554432 cpu: 8.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 20 2.834589 Leave Link 108 at Tue Feb 23 10:00:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.500000( 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 Feb 23 10:00:00 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 0.3527848057 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:00:00 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 Feb 23 10:00:00 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:00:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:00:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.831488431700384 Leave Link 401 at Tue Feb 23 10:00:01 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=14338470. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.05683085393285 DIIS: error= 2.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.05683085393285 IErMin= 1 ErrMin= 2.40D-03 ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 1.51D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.599 Goal= None Shift= 0.000 Gap= 1.599 Goal= None Shift= 0.000 GapD= 1.599 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.86D-05 MaxDP=1.46D-03 OVMax= 5.19D-03 Cycle 2 Pass 0 IDiag 1: E= -1.05687973339182 Delta-E= -0.000048879459 Rises=F Damp=F DIIS: error= 8.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.05687973339182 IErMin= 2 ErrMin= 8.88D-05 ErrMax= 8.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-07 BMatP= 1.51D-04 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= 0.345 Goal= None Shift= 0.000 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.97D-06 MaxDP=1.97D-04 DE=-4.89D-05 OVMax= 3.23D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.05688007766985 Delta-E= -0.000000344278 Rises=F Damp=F DIIS: error= 9.43D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.05688007766985 IErMin= 1 ErrMin= 9.43D-06 ErrMax= 9.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-09 BMatP= 4.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.97D-06 MaxDP=1.97D-04 DE=-3.44D-07 OVMax= 3.84D-05 Cycle 4 Pass 1 IDiag 1: E= -1.05688008041761 Delta-E= -0.000000002748 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.05688008041761 IErMin= 2 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 4.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D+00 0.118D+01 Coeff: -0.182D+00 0.118D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=6.59D-06 DE=-2.75D-09 OVMax= 7.56D-06 Cycle 5 Pass 1 IDiag 1: E= -1.05688008049964 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 3.77D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.05688008049964 IErMin= 3 ErrMin= 3.77D-08 ErrMax= 3.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-14 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-01-0.128D+00 0.111D+01 Coeff: 0.183D-01-0.128D+00 0.111D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=8.33D-09 MaxDP=1.84D-07 DE=-8.20D-11 OVMax= 1.51D-07 SCF Done: E(UCAM-B3LYP) = -1.05688008050 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.3524 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.814778958604D-01 PE=-2.618250176477D+00 EE= 4.271073943906D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:00:02 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 0.13309483D+02 **** Warning!!: The largest beta MO coefficient is 0.13309483D+02 Leave Link 801 at Tue Feb 23 10:00:02 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 4 was old state 5 New state 5 was old state 4 Excitation Energies [eV] at current iteration: Root 1 : 2.382621208204444 Root 2 : 8.675114867074289 Root 3 : 11.281868536558140 Root 4 : 13.003837778686560 Root 5 : 13.075829268819520 Root 6 : 14.102817498859800 Root 7 : 14.102817498868800 Root 8 : 15.332600882287870 Root 9 : 16.574772586314160 Root 10 : 16.574772586325060 Root 11 : 18.226114674348350 Root 12 : 20.137182956879850 Root 13 : 20.266670521217610 Root 14 : 20.266670521233730 Root 15 : 21.327692560080670 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.002364421463440 Root 2 not converged, maximum delta is 0.003255050850472 Root 3 not converged, maximum delta is 0.001874562088566 Root 4 not converged, maximum delta is 0.003006427924031 Root 5 not converged, maximum delta is 0.001778902969356 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001470556653221 Root 9 not converged, maximum delta is 0.001153656653713 Root 10 not converged, maximum delta is 0.001153656653806 Root 11 not converged, maximum delta is 0.002622071078896 Root 12 not converged, maximum delta is 0.003724008824471 Root 13 not converged, maximum delta is 0.155383557409909 Root 14 not converged, maximum delta is 0.155383559969975 Root 15 not converged, maximum delta is 0.001279860866510 Excitation Energies [eV] at current iteration: Root 1 : 2.381378596768184 Change is -0.001242611436260 Root 2 : 8.674125689248566 Change is -0.000989177825722 Root 3 : 11.281041944948370 Change is -0.000826591609765 Root 4 : 13.003038699068320 Change is -0.000799079618239 Root 5 : 13.075121624593490 Change is -0.000707644226032 Root 6 : 14.102505537583220 Change is -0.000311961276573 Root 7 : 14.102505537592230 Change is -0.000311961276567 Root 8 : 15.332190971124760 Change is -0.000409911163109 Root 9 : 16.574361647841510 Change is -0.000410938472655 Root 10 : 16.574361647852410 Change is -0.000410938472661 Root 11 : 18.223637875829180 Change is -0.002476798519167 Root 12 : 20.133593298058030 Change is -0.003589658821816 Root 13 : 20.265993486361210 Change is -0.000677034856404 Root 14 : 20.265993486370630 Change is -0.000677034863099 Root 15 : 21.327103354624350 Change is -0.000589205456319 Iteration 3 Dimension 43 NMult 30 NNew 13 CISAX will form 13 AO SS matrices at one time. NMat= 13 NSing= 13 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.004345281480474 Root 14 not converged, maximum delta is 0.004345281489320 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.381375295811845 Change is -0.000003300956338 Root 2 : 8.674125069144919 Change is -0.000000620103648 Root 3 : 11.281037760228570 Change is -0.000004184719798 Root 4 : 13.003035797118740 Change is -0.000002901949577 Root 5 : 13.075120877888230 Change is -0.000000746705256 Root 6 : 14.102505537580430 Change is -0.000000000002791 Root 7 : 14.102505537589410 Change is -0.000000000002822 Root 8 : 15.332187262878030 Change is -0.000003708246730 Root 9 : 16.574361105464090 Change is -0.000000542377425 Root 10 : 16.574361105474990 Change is -0.000000542377413 Root 11 : 18.223607622083430 Change is -0.000030253745753 Root 12 : 20.133586710574520 Change is -0.000006587483512 Root 13 : 20.265992577920720 Change is -0.000000908440488 Root 14 : 20.265992577930270 Change is -0.000000908440361 Root 15 : 21.327102276700420 Change is -0.000001077923932 Iteration 4 Dimension 45 NMult 43 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001145319112003 Root 7 not converged, maximum delta is 0.001145319112001 Root 8 has converged. Root 9 not converged, maximum delta is 0.001381075967275 Root 10 not converged, maximum delta is 0.001381075967273 Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.001338039127605 Root 14 not converged, maximum delta is 0.001338039105264 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.381375295811761 Change is -0.000000000000085 Root 2 : 8.674125069144889 Change is -0.000000000000030 Root 3 : 11.281037760228550 Change is -0.000000000000024 Root 4 : 13.003035797118720 Change is -0.000000000000024 Root 5 : 13.075120877888200 Change is -0.000000000000030 Root 6 : 14.102505537580370 Change is -0.000000000000060 Root 7 : 14.102505537589380 Change is -0.000000000000030 Root 8 : 15.332187262878060 Change is 0.000000000000030 Root 9 : 16.574361105464050 Change is -0.000000000000036 Root 10 : 16.574361105474970 Change is -0.000000000000024 Root 11 : 18.223607622083460 Change is 0.000000000000024 Root 12 : 20.133586710574530 Change is 0.000000000000012 Root 13 : 20.265992576480540 Change is -0.000000001440187 Root 14 : 20.265992576489910 Change is -0.000000001440356 Root 15 : 21.327102276700320 Change is -0.000000000000091 Convergence on energies, max DE= 1.44D-09. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2.000 S2= 2.000 ExtSpn: IState= 2 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= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 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= 5 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= 6 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= 2.000 S2= 2.000 ExtSpn: IState= 7 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= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 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= 10 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= 11 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= 2.000 S2= 2.000 ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 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=-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 2.1509 4.6266 0.9832 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.5929 0.3515 0.1320 9 1.3403 -0.4254 0.0000 1.9774 0.8030 10 0.4254 1.3403 0.0000 1.9774 0.8030 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 -0.4023 0.1618 0.3385 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.0869 0.0075 0.0089 9 -0.6213 0.1972 0.0000 0.4249 0.4651 10 -0.1972 -0.6213 0.0000 0.4249 0.4651 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 -0.2795 -0.8806 0.0000 10 0.8806 -0.2795 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 -0.1000 -0.5902 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 -1.1403 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 -0.8468 -0.8468 -0.6640 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 -0.2462 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.8806 0.2795 10 0.0000 0.0000 0.0000 0.0000 -0.2795 -0.8806 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.2995 0.2995 -2.0361 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 -1.3385 0.2268 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 9 264.8740 -264.8741 0.0000 0.0000 10 -264.8741 264.8740 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 -0.8653 0.8653 0.5769 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.0515 0.0515 0.0343 9 -0.8328 -0.0839 0.0000 0.9166 0.6111 10 -0.0839 -0.8328 0.0000 0.9166 0.6111 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 2.3814 eV 520.64 nm f=0.0000 =2.000 1A -> 2A 0.69328 1A -> 4A -0.13539 1B -> 2B -0.69328 1B -> 4B 0.13539 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.969366144861 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 8.6741 eV 142.94 nm f=0.9832 =0.000 1A -> 2A 0.68295 1A -> 4A 0.18063 1B -> 2B 0.68295 1B -> 4B 0.18063 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.2810 eV 109.90 nm f=0.0000 =2.000 1A -> 3A 0.70527 1B -> 3B -0.70527 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 13.0030 eV 95.35 nm f=0.0000 =2.000 1A -> 2A -0.13756 1A -> 4A -0.69140 1B -> 2B 0.13756 1B -> 4B 0.69140 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 13.0751 eV 94.82 nm f=0.0000 =0.000 1A -> 3A 0.70615 1B -> 3B 0.70615 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.1025 eV 87.92 nm f=0.0000 =2.000 1A -> 5A -0.46924 1A -> 6A 0.52822 1B -> 5B -0.52822 1B -> 6B 0.46924 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.1025 eV 87.92 nm f=0.0000 =2.000 1A -> 5A -0.52822 1A -> 6A -0.46924 1B -> 5B 0.46924 1B -> 6B 0.52822 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 15.3322 eV 80.87 nm f=0.1320 =0.000 1A -> 2A 0.17983 1A -> 4A -0.68352 1B -> 2B 0.17983 1B -> 4B -0.68352 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.5744 eV 74.80 nm f=0.8030 =0.000 1A -> 5A 0.41466 1A -> 6A -0.57274 1B -> 5B -0.57273 1B -> 6B 0.41467 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.5744 eV 74.80 nm f=0.8030 =0.000 1A -> 5A 0.57274 1A -> 6A 0.41466 1B -> 5B 0.41467 1B -> 6B 0.57273 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 18.2236 eV 68.03 nm f=0.0000 =2.000 1A -> 7A -0.70476 1B -> 7B 0.70476 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 20.1336 eV 61.58 nm f=0.0000 =0.000 1A -> 7A -0.70585 1B -> 7B -0.70585 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 20.2660 eV 61.18 nm f=0.0000 =2.000 1A -> 8A -0.68655 1A -> 9A 0.16693 1B -> 8B 0.68655 1B -> 9B -0.16693 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 20.2660 eV 61.18 nm f=0.0000 =2.000 1A -> 8A -0.16693 1A -> 9A -0.68655 1B -> 8B 0.16693 1B -> 9B 0.68655 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 21.3271 eV 58.13 nm f=0.0000 =0.000 1A -> 8A -0.68433 1A -> 9A 0.17788 1B -> 8B -0.68433 1B -> 9B 0.17788 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:00:11 2021, MaxMem= 33554432 cpu: 8.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 21 2.929076 Leave Link 108 at Tue Feb 23 10:00:11 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 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 Feb 23 10:00:11 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 0.3414046507 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:00:11 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= 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 Feb 23 10:00:11 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:00:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:00:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.825945088432050 Leave Link 401 at Tue Feb 23 10:00:12 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=14338470. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.04873730037450 DIIS: error= 2.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.04873730037450 IErMin= 1 ErrMin= 2.24D-03 ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.602 Goal= None Shift= 0.000 Gap= 1.602 Goal= None Shift= 0.000 GapD= 1.602 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.60D-05 MaxDP=1.44D-03 OVMax= 4.90D-03 Cycle 2 Pass 0 IDiag 1: E= -1.04878021105833 Delta-E= -0.000042910684 Rises=F Damp=F DIIS: error= 8.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.04878021105833 IErMin= 2 ErrMin= 8.87D-05 ErrMax= 8.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-07 BMatP= 1.29D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-01 0.103D+01 Coeff: -0.329D-01 0.103D+01 Gap= 0.332 Goal= None Shift= 0.000 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=7.93D-06 MaxDP=1.95D-04 DE=-4.29D-05 OVMax= 3.21D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.04878102406903 Delta-E= -0.000000813011 Rises=F Damp=F DIIS: error= 8.88D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.04878102406903 IErMin= 1 ErrMin= 8.88D-06 ErrMax= 8.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-09 BMatP= 3.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.332 Goal= None Shift= 0.000 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=7.93D-06 MaxDP=1.95D-04 DE=-8.13D-07 OVMax= 3.69D-05 Cycle 4 Pass 1 IDiag 1: E= -1.04878102657157 Delta-E= -0.000000002503 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.04878102657157 IErMin= 2 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-11 BMatP= 3.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D+00 0.119D+01 Coeff: -0.188D+00 0.119D+01 Gap= 0.332 Goal= None Shift= 0.000 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=6.55D-06 DE=-2.50D-09 OVMax= 7.33D-06 Cycle 5 Pass 1 IDiag 1: E= -1.04878102664746 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.04878102664746 IErMin= 3 ErrMin= 3.45D-08 ErrMax= 3.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-14 BMatP= 9.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-01-0.131D+00 0.111D+01 Coeff: 0.197D-01-0.131D+00 0.111D+01 Gap= 0.332 Goal= None Shift= 0.000 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=6.32D-09 MaxDP=1.44D-07 DE=-7.59D-11 OVMax= 1.11D-07 SCF Done: E(UCAM-B3LYP) = -1.04878102665 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.3552 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.738892197871D-01 PE=-2.582900717919D+00 EE= 4.188258207808D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:00:13 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 0.12728049D+02 **** Warning!!: The largest beta MO coefficient is 0.12728049D+02 Leave Link 801 at Tue Feb 23 10:00:13 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 13 was old state 14 New state 14 was old state 13 Excitation Energies [eV] at current iteration: Root 1 : 2.044526889213360 Root 2 : 8.511123488115352 Root 3 : 11.223805995350810 Root 4 : 12.836085284014040 Root 5 : 12.998453207542540 Root 6 : 14.034955432225120 Root 7 : 14.034955432232120 Root 8 : 15.104674906482510 Root 9 : 16.469528685343300 Root 10 : 16.469528685349960 Root 11 : 17.819531221221790 Root 12 : 19.784213239591800 Root 13 : 19.979772889692840 Root 14 : 19.979772889918480 Root 15 : 21.060322073002760 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.002135853617670 Root 2 not converged, maximum delta is 0.003065739119446 Root 3 not converged, maximum delta is 0.001631407507975 Root 4 not converged, maximum delta is 0.003024918608174 Root 5 not converged, maximum delta is 0.001694291126863 Root 6 not converged, maximum delta is 0.001216863284880 Root 7 not converged, maximum delta is 0.001216863284881 Root 8 not converged, maximum delta is 0.001617266339781 Root 9 not converged, maximum delta is 0.001476247844459 Root 10 not converged, maximum delta is 0.001476247844461 Root 11 not converged, maximum delta is 0.002728367529528 Root 12 not converged, maximum delta is 0.003850040012085 Root 13 not converged, maximum delta is 0.014195022347407 Root 14 not converged, maximum delta is 0.014185564499526 Root 15 not converged, maximum delta is 0.001406349736914 Excitation Energies [eV] at current iteration: Root 1 : 2.043591699965521 Change is -0.000935189247839 Root 2 : 8.510242946322483 Change is -0.000880541792869 Root 3 : 11.222962767850760 Change is -0.000843227500055 Root 4 : 12.835283433589080 Change is -0.000801850424965 Root 5 : 12.997643440466470 Change is -0.000809767076076 Root 6 : 14.034643800638250 Change is -0.000311631586873 Root 7 : 14.034643800645270 Change is -0.000311631586855 Root 8 : 15.104255302898340 Change is -0.000419603584179 Root 9 : 16.469297669552490 Change is -0.000231015790808 Root 10 : 16.469297669559110 Change is -0.000231015790844 Root 11 : 17.817227356104400 Change is -0.002303865117389 Root 12 : 19.780816563358510 Change is -0.003396676233290 Root 13 : 19.979096994730620 Change is -0.000675894962226 Root 14 : 19.979096994817390 Change is -0.000675895101086 Root 15 : 21.059790257376240 Change is -0.000531815626515 Iteration 3 Dimension 45 NMult 30 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 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 0.001901565605660 Root 7 not converged, maximum delta is 0.001901565605656 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. New state 13 was old state 14 Root 13 not converged, maximum delta is 0.194423823133656 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.194423823067604 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.043589050597708 Change is -0.000002649367813 Root 2 : 8.510241833968486 Change is -0.000001112353997 Root 3 : 11.222958796618700 Change is -0.000003971232058 Root 4 : 12.835279877190610 Change is -0.000003556398470 Root 5 : 12.997642463054770 Change is -0.000000977411697 Root 6 : 14.034643455696650 Change is -0.000000344941599 Root 7 : 14.034643455703600 Change is -0.000000344941665 Root 8 : 15.104251668737950 Change is -0.000003634160390 Root 9 : 16.469297070431970 Change is -0.000000599120525 Root 10 : 16.469297070438610 Change is -0.000000599120501 Root 11 : 17.817197054837980 Change is -0.000030301266424 Root 12 : 19.780808543849500 Change is -0.000008019509002 Root 13 : 19.979096104349460 Change is -0.000000890467934 Root 14 : 19.979096104357950 Change is -0.000000890372668 Root 15 : 21.059789280215130 Change is -0.000000977161105 Iteration 4 Dimension 47 NMult 45 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 0.001581381507269 Root 7 not converged, maximum delta is 0.001581381507266 Root 8 has converged. Root 9 not converged, maximum delta is 0.001104298026679 Root 10 not converged, maximum delta is 0.001104298026682 Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.002893696483292 Root 14 not converged, maximum delta is 0.002893696249432 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.043589050597672 Change is -0.000000000000036 Root 2 : 8.510241833968450 Change is -0.000000000000036 Root 3 : 11.222958796618740 Change is 0.000000000000042 Root 4 : 12.835279877190620 Change is 0.000000000000012 Root 5 : 12.997642463054750 Change is -0.000000000000018 Root 6 : 14.034643455696600 Change is -0.000000000000048 Root 7 : 14.034643455703570 Change is -0.000000000000036 Root 8 : 15.104251668737930 Change is -0.000000000000012 Root 9 : 16.469297070431900 Change is -0.000000000000073 Root 10 : 16.469297070438580 Change is -0.000000000000036 Root 11 : 17.817197054837920 Change is -0.000000000000054 Root 12 : 19.780808543849510 Change is 0.000000000000006 Root 13 : 19.979096103046680 Change is -0.000000001302776 Root 14 : 19.979096103055720 Change is -0.000000001302232 Root 15 : 21.059789280214640 Change is -0.000000000000489 Convergence on energies, max DE= 1.30D-09. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2.000 S2= 2.000 ExtSpn: IState= 2 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= 3 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= 4 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= 2.000 S2= 2.000 ExtSpn: IState= 5 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= 6 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= 7 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= 8 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= 9 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= 10 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= 11 X2= 1.000 Y2= 0.000 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= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 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= 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 2.2118 4.8920 1.0200 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.5783 0.3344 0.1237 9 1.3335 -0.4679 0.0000 1.9971 0.8058 10 0.4679 1.3335 0.0000 1.9971 0.8058 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 -0.3928 0.1543 0.3290 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.0677 0.0046 0.0055 9 -0.6120 0.2147 0.0000 0.4206 0.4633 10 -0.2147 -0.6120 0.0000 0.4206 0.4633 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 -0.3145 -0.8962 0.0000 10 0.8962 -0.3145 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 -0.1055 -0.6230 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 -1.1506 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 -0.8529 -0.8529 -0.6677 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 -0.1983 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.8962 0.3145 10 0.0000 0.0000 0.0000 0.0000 -0.3145 -0.8962 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.2871 0.2871 -2.0644 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 -1.3495 0.2286 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 9 296.5425 -296.5425 0.0000 0.0000 10 -296.5425 296.5425 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 -0.8689 0.8689 0.5792 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.0391 0.0391 0.0261 9 -0.8160 -0.1005 0.0000 0.9165 0.6110 10 -0.1005 -0.8160 0.0000 0.9165 0.6110 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 2.0436 eV 606.70 nm f=0.0000 =2.000 1A -> 2A 0.69423 1A -> 4A -0.13055 1B -> 2B -0.69423 1B -> 4B 0.13055 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.973680507649 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 8.5102 eV 145.69 nm f=1.0200 =0.000 1A -> 2A 0.68228 1A -> 4A 0.18317 1B -> 2B 0.68228 1B -> 4B 0.18317 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.2230 eV 110.47 nm f=0.0000 =2.000 1A -> 3A 0.70534 1B -> 3B -0.70534 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.8353 eV 96.60 nm f=0.0000 =2.000 1A -> 2A -0.13266 1A -> 4A -0.69241 1B -> 2B 0.13266 1B -> 4B 0.69241 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.9976 eV 95.39 nm f=0.0000 =0.000 1A -> 3A 0.70614 1B -> 3B 0.70614 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.0346 eV 88.34 nm f=0.0000 =2.000 1A -> 5A -0.40986 1A -> 6A 0.57555 1B -> 5B 0.40987 1B -> 6B -0.57554 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.0346 eV 88.34 nm f=0.0000 =2.000 1A -> 5A -0.57555 1A -> 6A -0.40986 1B -> 5B 0.57554 1B -> 6B 0.40987 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 15.1043 eV 82.09 nm f=0.1237 =0.000 1A -> 2A 0.18241 1A -> 4A -0.68286 1B -> 2B 0.18241 1B -> 4B -0.68286 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.4693 eV 75.28 nm f=0.8058 =0.000 1A -> 5A 0.33484 1A -> 6A -0.62279 1B -> 5B 0.33485 1B -> 6B -0.62278 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.4693 eV 75.28 nm f=0.8058 =0.000 1A -> 5A 0.62279 1A -> 6A 0.33484 1B -> 5B 0.62278 1B -> 6B 0.33485 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 17.8172 eV 69.59 nm f=0.0000 =2.000 1A -> 7A -0.70478 1B -> 7B 0.70478 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 19.7808 eV 62.68 nm f=0.0000 =0.000 1A -> 7A -0.70588 1B -> 7B -0.70588 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 19.9791 eV 62.06 nm f=0.0000 =2.000 1A -> 8A -0.27584 1A -> 9A -0.65049 1B -> 8B 0.27584 1B -> 9B 0.65049 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 19.9791 eV 62.06 nm f=0.0000 =2.000 1A -> 8A -0.65049 1A -> 9A 0.27584 1B -> 8B 0.65049 1B -> 9B -0.27584 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 21.0598 eV 58.87 nm f=0.0000 =0.000 1A -> 8A -0.28900 1A -> 9A -0.64531 1B -> 8B -0.28899 1B -> 9B -0.64531 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:00:22 2021, MaxMem= 33554432 cpu: 8.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 22 3.023562 Leave Link 108 at Tue Feb 23 10:00:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.600000( 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 Feb 23 10:00:22 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 0.3307357554 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:00:22 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= 1.07D-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 Feb 23 10:00:22 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:00:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:00:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.820590259222538 Leave Link 401 at Tue Feb 23 10:00:23 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14338470. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.04089568160415 DIIS: error= 2.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.04089568160415 IErMin= 1 ErrMin= 2.08D-03 ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.614 Goal= None Shift= 0.000 Gap= 1.614 Goal= None Shift= 0.000 GapD= 1.614 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.37D-05 MaxDP=1.41D-03 OVMax= 4.62D-03 Cycle 2 Pass 0 IDiag 1: E= -1.04093339748590 Delta-E= -0.000037715882 Rises=F Damp=F DIIS: error= 8.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.04093339748590 IErMin= 2 ErrMin= 8.71D-05 ErrMax= 8.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 1.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-01 0.103D+01 Coeff: -0.348D-01 0.103D+01 Gap= 0.320 Goal= None Shift= 0.000 Gap= 0.320 Goal= None Shift= 0.000 RMSDP=7.87D-06 MaxDP=1.93D-04 DE=-3.77D-05 OVMax= 3.17D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.04093404447150 Delta-E= -0.000000646986 Rises=F Damp=F DIIS: error= 8.26D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.04093404447150 IErMin= 1 ErrMin= 8.26D-06 ErrMax= 8.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 3.29D-09 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=7.87D-06 MaxDP=1.93D-04 DE=-6.47D-07 OVMax= 3.57D-05 Cycle 4 Pass 1 IDiag 1: E= -1.04093404677027 Delta-E= -0.000000002299 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.04093404677027 IErMin= 2 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-11 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D+00 0.119D+01 Coeff: -0.188D+00 0.119D+01 Gap= 0.320 Goal= None Shift= 0.000 Gap= 0.320 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=6.49D-06 DE=-2.30D-09 OVMax= 7.06D-06 Cycle 5 Pass 1 IDiag 1: E= -1.04093404684037 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 3.56D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.04093404684037 IErMin= 3 ErrMin= 3.56D-08 ErrMax= 3.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-14 BMatP= 8.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-01-0.126D+00 0.111D+01 Coeff: 0.189D-01-0.126D+00 0.111D+01 Gap= 0.320 Goal= None Shift= 0.000 Gap= 0.320 Goal= None Shift= 0.000 RMSDP=5.75D-09 MaxDP=1.35D-07 DE=-7.01D-11 OVMax= 1.06D-07 SCF Done: E(UCAM-B3LYP) = -1.04093404684 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.3566 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.673114058913D-01 PE=-2.549876457350D+00 EE= 4.108952492498D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:00:24 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 0.12569637D+02 **** Warning!!: The largest beta MO coefficient is 0.12569637D+02 Leave Link 801 at Tue Feb 23 10:00:24 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 1.726323683089212 Root 2 : 8.357685432851959 Root 3 : 11.169879498782930 Root 4 : 12.680352095705610 Root 5 : 12.925033566473740 Root 6 : 13.977152137896260 Root 7 : 13.977152137903690 Root 8 : 14.894436380307490 Root 9 : 16.374007153012330 Root 10 : 16.374007153022480 Root 11 : 17.428578072908240 Root 12 : 19.445023408129150 Root 13 : 19.704227292725090 Root 14 : 19.704227292764910 Root 15 : 20.803399292594930 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.001942190316751 Root 2 not converged, maximum delta is 0.002894007405394 Root 3 not converged, maximum delta is 0.001430012476452 Root 4 not converged, maximum delta is 0.003082901558673 Root 5 not converged, maximum delta is 0.001581447327888 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001731963791203 Root 9 not converged, maximum delta is 0.002307881567028 Root 10 not converged, maximum delta is 0.002307881567030 Root 11 not converged, maximum delta is 0.002802321189716 Root 12 not converged, maximum delta is 0.003968265909214 Root 13 not converged, maximum delta is 0.333346278889437 Root 14 not converged, maximum delta is 0.333345012534487 Root 15 not converged, maximum delta is 0.001338872581382 Excitation Energies [eV] at current iteration: Root 1 : 1.725583987163349 Change is -0.000739695925863 Root 2 : 8.356908321879239 Change is -0.000777110972719 Root 3 : 11.169014052074020 Change is -0.000865446708908 Root 4 : 12.679702876589320 Change is -0.000649219116289 Root 5 : 12.924253017382510 Change is -0.000780549091223 Root 6 : 13.976859983450310 Change is -0.000292154445955 Root 7 : 13.976859983457740 Change is -0.000292154445949 Root 8 : 14.894010675000320 Change is -0.000425705307175 Root 9 : 16.373756081014950 Change is -0.000251071997375 Root 10 : 16.373756081025110 Change is -0.000251071997375 Root 11 : 17.425890985554770 Change is -0.002687087353471 Root 12 : 19.441546229490940 Change is -0.003477178638205 Root 13 : 19.703588890763330 Change is -0.000638401961751 Root 14 : 19.703588890771150 Change is -0.000638401993757 Root 15 : 20.802992908668540 Change is -0.000406383926392 Iteration 3 Dimension 43 NMult 30 NNew 13 CISAX will form 13 AO SS matrices at one time. NMat= 13 NSing= 13 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. 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 : 1.725581862640432 Change is -0.000002124522916 Root 2 : 8.356905928691811 Change is -0.000002393187428 Root 3 : 11.169010152432470 Change is -0.000003899641551 Root 4 : 12.679700073336690 Change is -0.000002803252630 Root 5 : 12.924252047050100 Change is -0.000000970332410 Root 6 : 13.976859983432170 Change is -0.000000000018132 Root 7 : 13.976859983439600 Change is -0.000000000018139 Root 8 : 14.894007052688640 Change is -0.000003622311679 Root 9 : 16.373755409654740 Change is -0.000000671360205 Root 10 : 16.373755409664930 Change is -0.000000671360181 Root 11 : 17.425854187668910 Change is -0.000036797885858 Root 12 : 19.441538978274740 Change is -0.000007251216203 Root 13 : 19.703588003705270 Change is -0.000000887058058 Root 14 : 19.703588003713140 Change is -0.000000887058016 Root 15 : 20.802992270893440 Change is -0.000000637775103 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 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= 4 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= 5 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= 6 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= 7 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= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 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= 10 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= 11 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= 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= 1.33D-15 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= 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 2.2724 5.1638 1.0572 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.5647 0.3189 0.1164 9 1.1200 -0.8723 0.0000 2.0151 0.8084 10 0.8723 1.1200 0.0000 2.0151 0.8084 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 -0.3832 0.1468 0.3188 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.0497 0.0025 0.0030 9 -0.5092 0.3966 0.0000 0.4165 0.4614 10 -0.3966 -0.5092 0.0000 0.4165 0.4614 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 -0.5995 -0.7697 0.0000 10 0.7697 -0.5995 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 -0.1111 -0.6560 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 -1.1586 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 -0.8584 -0.8584 -0.6714 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 -0.1502 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.7697 0.5995 10 0.0000 0.0000 0.0000 0.0000 -0.5995 -0.7697 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.2744 0.2744 -2.0924 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 -1.3606 0.2305 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 9 474.8021 -474.8021 0.0000 0.0000 10 -474.8021 474.8021 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 -0.8708 0.8708 0.5805 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.0281 0.0281 0.0187 9 -0.5702 -0.3459 0.0000 0.9161 0.6108 10 -0.3459 -0.5702 0.0000 0.9161 0.6108 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 1.7256 eV 718.51 nm f=0.0000 =2.000 1A -> 2A 0.69510 1A -> 4A -0.12604 1B -> 2B -0.69510 1B -> 4B 0.12604 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.977520077471 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 8.3569 eV 148.36 nm f=1.0572 =0.000 1A -> 2A 0.68171 1A -> 4A 0.18533 1B -> 2B 0.68171 1B -> 4B 0.18533 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.1690 eV 111.01 nm f=0.0000 =2.000 1A -> 3A 0.70540 1B -> 3B -0.70540 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.6797 eV 97.78 nm f=0.0000 =2.000 1A -> 2A -0.12808 1A -> 4A -0.69331 1B -> 2B 0.12808 1B -> 4B 0.69331 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.9243 eV 95.93 nm f=0.0000 =0.000 1A -> 3A 0.70612 1B -> 3B 0.70612 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.9769 eV 88.71 nm f=0.0000 =2.000 1A -> 5A 0.44993 1A -> 6A -0.54483 1B -> 5B -0.48391 1B -> 6B 0.51489 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.9769 eV 88.71 nm f=0.0000 =2.000 1A -> 5A -0.54483 1A -> 6A -0.44993 1B -> 5B 0.51489 1B -> 6B 0.48391 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 14.8940 eV 83.24 nm f=0.1164 =0.000 1A -> 2A 0.18461 1A -> 4A -0.68229 1B -> 2B 0.18461 1B -> 4B -0.68229 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.3738 eV 75.72 nm f=0.8084 =0.000 1A -> 5A -0.60548 1A -> 6A 0.36521 1B -> 5B -0.62763 1B -> 6B 0.32568 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.3738 eV 75.72 nm f=0.8084 =0.000 1A -> 5A 0.36521 1A -> 6A 0.60548 1B -> 5B 0.32568 1B -> 6B 0.62763 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 17.4259 eV 71.15 nm f=0.0000 =2.000 1A -> 7A -0.70482 1B -> 7B 0.70482 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 19.4415 eV 63.77 nm f=0.0000 =0.000 1A -> 7A -0.70590 1B -> 7B -0.70590 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 19.7036 eV 62.92 nm f=0.0000 =2.000 1A -> 8A -0.54909 1A -> 9A 0.44467 1B -> 8B -0.18792 1B -> 9B 0.68112 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 19.7036 eV 62.92 nm f=0.0000 =2.000 1A -> 8A -0.44467 1A -> 9A -0.54909 1B -> 8B 0.68112 1B -> 9B 0.18792 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 20.8030 eV 59.60 nm f=0.0000 =0.000 1A -> 8A -0.56982 1A -> 9A 0.41864 1B -> 8B 0.15578 1B -> 9B -0.68970 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:00:32 2021, MaxMem= 33554432 cpu: 7.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 23 3.118048 Leave Link 108 at Tue Feb 23 10:00:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.650000( 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 Feb 23 10:00:32 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 0.3207134598 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:00:32 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= 1.14D-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 Feb 23 10:00:32 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:00:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:00:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.815427982350080 Leave Link 401 at Tue Feb 23 10:00:33 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=14338470. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.03331207846966 DIIS: error= 1.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.03331207846966 IErMin= 1 ErrMin= 1.94D-03 ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-05 BMatP= 9.29D-05 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.633 Goal= None Shift= 0.000 Gap= 1.633 Goal= None Shift= 0.000 GapD= 1.633 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.16D-05 MaxDP=1.39D-03 OVMax= 4.36D-03 Cycle 2 Pass 0 IDiag 1: E= -1.03334528193595 Delta-E= -0.000033203466 Rises=F Damp=F DIIS: error= 8.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.03334528193595 IErMin= 2 ErrMin= 8.45D-05 ErrMax= 8.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 9.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-01 0.104D+01 Coeff: -0.367D-01 0.104D+01 Gap= 0.309 Goal= None Shift= 0.000 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=7.79D-06 MaxDP=1.90D-04 DE=-3.32D-05 OVMax= 3.12D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.03334533420498 Delta-E= -0.000000052269 Rises=F Damp=F DIIS: error= 7.28D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.03334533420498 IErMin= 1 ErrMin= 7.28D-06 ErrMax= 7.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 3.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.309 Goal= None Shift= 0.000 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=7.79D-06 MaxDP=1.90D-04 DE=-5.23D-08 OVMax= 3.44D-05 Cycle 4 Pass 1 IDiag 1: E= -1.03334533631433 Delta-E= -0.000000002109 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.03334533631433 IErMin= 2 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-11 BMatP= 3.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D+00 0.118D+01 Coeff: -0.177D+00 0.118D+01 Gap= 0.309 Goal= None Shift= 0.000 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=2.66D-07 MaxDP=6.34D-06 DE=-2.11D-09 OVMax= 6.72D-06 Cycle 5 Pass 1 IDiag 1: E= -1.03334533637887 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.03334533637887 IErMin= 3 ErrMin= 3.25D-08 ErrMax= 3.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-14 BMatP= 7.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-01-0.921D-01 0.108D+01 Coeff: 0.116D-01-0.921D-01 0.108D+01 Gap= 0.309 Goal= None Shift= 0.000 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=7.29D-09 MaxDP=1.80D-07 DE=-6.45D-11 OVMax= 1.51D-07 SCF Done: E(UCAM-B3LYP) = -1.03334533638 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.3567 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.616526676030D-01 PE=-2.519009298755D+00 EE= 4.032978350218D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:00:34 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 0.12551591D+02 **** Warning!!: The largest beta MO coefficient is 0.12551591D+02 Leave Link 801 at Tue Feb 23 10:00:34 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 13 was old state 14 New state 14 was old state 13 Excitation Energies [eV] at current iteration: Root 1 : 1.426898539400981 Root 2 : 8.214441627758044 Root 3 : 11.119590274895450 Root 4 : 12.535889539376420 Root 5 : 12.855511483590950 Root 6 : 13.928828185147270 Root 7 : 13.928828185153750 Root 8 : 14.700721029984770 Root 9 : 16.287654682457050 Root 10 : 16.287654682466730 Root 11 : 17.050390127376200 Root 12 : 19.116375346730420 Root 13 : 19.439689660501590 Root 14 : 19.439689664668900 Root 15 : 20.556895431232050 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.001762383290194 Root 2 not converged, maximum delta is 0.002770790746699 Root 3 not converged, maximum delta is 0.001230859841382 Root 4 not converged, maximum delta is 0.003112303511873 Root 5 not converged, maximum delta is 0.001413749961951 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001820149297740 Root 9 not converged, maximum delta is 0.001202175880374 Root 10 not converged, maximum delta is 0.001202175880518 Root 11 not converged, maximum delta is 0.002843242229180 Root 12 not converged, maximum delta is 0.003886206071095 Root 13 not converged, maximum delta is 0.042157437581710 Root 14 not converged, maximum delta is 0.042137087810068 Root 15 not converged, maximum delta is 0.001358685453877 Excitation Energies [eV] at current iteration: Root 1 : 1.426286122071411 Change is -0.000612417329570 Root 2 : 8.213762505569738 Change is -0.000679122188306 Root 3 : 11.118781125033490 Change is -0.000809149861955 Root 4 : 12.535289399485670 Change is -0.000600139890758 Root 5 : 12.854786787374180 Change is -0.000724696216771 Root 6 : 13.928569797415330 Change is -0.000258387731941 Root 7 : 13.928569797421850 Change is -0.000258387731904 Root 8 : 14.700210895896040 Change is -0.000510134088725 Root 9 : 16.287382734916900 Change is -0.000271947540150 Root 10 : 16.287382734926600 Change is -0.000271947540138 Root 11 : 17.047491271945660 Change is -0.002898855430547 Root 12 : 19.112438014663450 Change is -0.003937332066967 Root 13 : 19.439241462089360 Change is -0.000448198412230 Root 14 : 19.439241472156550 Change is -0.000448192512357 Root 15 : 20.556519753096680 Change is -0.000375678135372 Iteration 3 Dimension 43 NMult 30 NNew 13 CISAX will form 13 AO SS matrices at one time. NMat= 13 NSing= 13 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 0.001079073575952 Root 7 not converged, maximum delta is 0.001079073575951 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.063160107196389 Root 14 not converged, maximum delta is 0.063162745857562 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.426284264485939 Change is -0.000001857585472 Root 2 : 8.213755034959499 Change is -0.000007470610239 Root 3 : 11.118777720473810 Change is -0.000003404559685 Root 4 : 12.535286761066890 Change is -0.000002638418777 Root 5 : 12.854785862330000 Change is -0.000000925044177 Root 6 : 13.928569797029980 Change is -0.000000000385344 Root 7 : 13.928569797036520 Change is -0.000000000385325 Root 8 : 14.700207290336500 Change is -0.000003605559547 Root 9 : 16.287382052957630 Change is -0.000000681959274 Root 10 : 16.287382052967310 Change is -0.000000681959287 Root 11 : 17.047450753904950 Change is -0.000040518040705 Root 12 : 19.112429759407510 Change is -0.000008255255941 Root 13 : 19.439240536589170 Change is -0.000000925500183 Root 14 : 19.439240536734460 Change is -0.000000935422092 Root 15 : 20.556519201882210 Change is -0.000000551214473 Iteration 4 Dimension 47 NMult 43 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.034562642687838 Root 14 not converged, maximum delta is 0.034564298597732 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.426284264485993 Change is 0.000000000000054 Root 2 : 8.213755034959505 Change is 0.000000000000006 Root 3 : 11.118777720473790 Change is -0.000000000000018 Root 4 : 12.535286761066890 Change is 0.000000000000000 Root 5 : 12.854785862330010 Change is 0.000000000000006 Root 6 : 13.928568832730940 Change is -0.000000964299048 Root 7 : 13.928568832737410 Change is -0.000000964299115 Root 8 : 14.700207290336520 Change is 0.000000000000024 Root 9 : 16.287382052940310 Change is -0.000000000017317 Root 10 : 16.287382052949990 Change is -0.000000000017317 Root 11 : 17.047450753904950 Change is 0.000000000000000 Root 12 : 19.112429759407610 Change is 0.000000000000103 Root 13 : 19.439240535226410 Change is -0.000000001362763 Root 14 : 19.439240535307230 Change is -0.000000001427220 Root 15 : 20.556519201879860 Change is -0.000000000002344 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 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= 5 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= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 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= 8 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= 9 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= 10 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= 11 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= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 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= 2.000 S2= 2.000 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= 2.000 S2= 2.000 ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 2.3328 5.4421 1.0951 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.5524 0.3052 0.1099 9 1.0577 -0.9555 0.0000 2.0317 0.8107 10 0.9555 1.0577 0.0000 2.0317 0.8107 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 -0.3734 0.1395 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 0.0000 0.0000 -0.0328 0.0011 0.0013 9 -0.4766 0.4306 0.0000 0.4126 0.4596 10 -0.4306 -0.4766 0.0000 0.4126 0.4596 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 -0.6713 -0.7431 0.0000 10 0.7431 -0.6713 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 -0.1168 -0.6893 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 -1.1644 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 -0.8631 -0.8631 -0.6751 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 -0.1021 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.7431 0.6713 10 0.0000 0.0000 0.0000 0.0000 -0.6713 -0.7431 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.2615 0.2615 -2.1204 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 -1.3719 0.2324 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 9 502.1028 -502.1028 0.0000 0.0000 10 -502.1028 502.1028 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 -0.8712 0.8712 0.5808 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.0181 0.0181 0.0121 9 -0.5041 -0.4114 0.0000 0.9156 0.6104 10 -0.4114 -0.5041 0.0000 0.9156 0.6104 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 1.4263 eV 869.28 nm f=0.0000 =2.000 1A -> 2A 0.69587 1A -> 4A -0.12183 1B -> 2B -0.69587 1B -> 4B 0.12183 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.980930351834 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 8.2138 eV 150.95 nm f=1.0951 =0.000 1A -> 2A 0.68121 1A -> 4A 0.18719 1B -> 2B 0.68121 1B -> 4B 0.18719 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.1188 eV 111.51 nm f=0.0000 =2.000 1A -> 3A 0.70547 1B -> 3B -0.70547 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.5353 eV 98.91 nm f=0.0000 =2.000 1A -> 2A -0.12382 1A -> 4A -0.69413 1B -> 2B 0.12382 1B -> 4B 0.69413 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.8548 eV 96.45 nm f=0.0000 =0.000 1A -> 3A 0.70610 1B -> 3B 0.70610 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.9286 eV 89.01 nm f=0.0000 =2.000 1A -> 5A 0.34376 1A -> 6A -0.61736 1B -> 5B -0.34378 1B -> 6B 0.61735 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.9286 eV 89.01 nm f=0.0000 =2.000 1A -> 5A -0.61736 1A -> 6A -0.34376 1B -> 5B 0.61735 1B -> 6B 0.34378 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 14.7002 eV 84.34 nm f=0.1099 =0.000 1A -> 2A 0.18651 1A -> 4A -0.68179 1B -> 2B 0.18651 1B -> 4B -0.68179 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.2874 eV 76.12 nm f=0.8107 =0.000 1A -> 5A -0.56464 1A -> 6A 0.42564 1B -> 5B -0.56466 1B -> 6B 0.42562 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.2874 eV 76.12 nm f=0.8107 =0.000 1A -> 5A 0.42564 1A -> 6A 0.56464 1B -> 5B 0.42562 1B -> 6B 0.56466 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 17.0475 eV 72.73 nm f=0.0000 =2.000 1A -> 7A -0.70488 1B -> 7B 0.70488 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 19.1124 eV 64.87 nm f=0.0000 =0.000 1A -> 7A -0.70592 1B -> 7B -0.70592 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 19.4392 eV 63.78 nm f=0.0000 =2.000 1A -> 8A -0.70002 1B -> 9B 0.70002 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 19.4392 eV 63.78 nm f=0.0000 =2.000 1A -> 9A -0.70002 1B -> 8B 0.70002 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 20.5565 eV 60.31 nm f=0.0000 =0.000 1A -> 8A -0.25745 1A -> 9A -0.65854 1B -> 8B -0.65854 1B -> 9B -0.25744 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:00:43 2021, MaxMem= 33554432 cpu: 8.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 24 3.212534 Leave Link 108 at Tue Feb 23 10:00:43 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 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 Feb 23 10:00:43 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 0.3112807109 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:00:43 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= 1.21D-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 Feb 23 10:00:43 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:00:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:00:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.810459935383448 Leave Link 401 at Tue Feb 23 10:00:43 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=14338470. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.02598884928939 DIIS: error= 1.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.02598884928939 IErMin= 1 ErrMin= 1.80D-03 ErrMax= 1.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-05 BMatP= 7.93D-05 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.659 Goal= None Shift= 0.000 Gap= 1.659 Goal= None Shift= 0.000 GapD= 1.659 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.96D-05 MaxDP=1.36D-03 OVMax= 4.12D-03 Cycle 2 Pass 0 IDiag 1: E= -1.02601814625148 Delta-E= -0.000029296962 Rises=F Damp=F DIIS: error= 8.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.02601814625148 IErMin= 2 ErrMin= 8.13D-05 ErrMax= 8.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 7.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-01 0.104D+01 Coeff: -0.384D-01 0.104D+01 Gap= 0.298 Goal= None Shift= 0.000 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=1.86D-04 DE=-2.93D-05 OVMax= 3.07D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.02601794283402 Delta-E= 0.000000203417 Rises=F Damp=F DIIS: error= 6.43D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.02601794283402 IErMin= 1 ErrMin= 6.43D-06 ErrMax= 6.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-09 BMatP= 3.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.298 Goal= None Shift= 0.000 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=1.86D-04 DE= 2.03D-07 OVMax= 3.30D-05 Cycle 4 Pass 1 IDiag 1: E= -1.02601794477252 Delta-E= -0.000000001939 Rises=F Damp=F DIIS: error= 9.96D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.02601794477252 IErMin= 2 ErrMin= 9.96D-07 ErrMax= 9.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-11 BMatP= 3.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D+00 0.114D+01 Coeff: -0.138D+00 0.114D+01 Gap= 0.298 Goal= None Shift= 0.000 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=5.97D-06 DE=-1.94D-09 OVMax= 6.23D-06 Cycle 5 Pass 1 IDiag 1: E= -1.02601794483159 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.02601794483159 IErMin= 3 ErrMin= 5.21D-08 ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-13 BMatP= 7.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-02-0.952D-01 0.109D+01 Coeff: 0.622D-02-0.952D-01 0.109D+01 Gap= 0.298 Goal= None Shift= 0.000 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=3.73D-07 DE=-5.91D-11 OVMax= 3.51D-07 Cycle 6 Pass 1 IDiag 1: E= -1.02601794483211 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.10D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.02601794483211 IErMin= 4 ErrMin= 2.10D-09 ErrMax= 2.10D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-16 BMatP= 2.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-03 0.909D-02-0.112D+00 0.110D+01 Coeff: -0.532D-03 0.909D-02-0.112D+00 0.110D+01 Gap= 0.298 Goal= None Shift= 0.000 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.64D-10 MaxDP=4.19D-09 DE=-5.22D-13 OVMax= 3.86D-09 SCF Done: E(UCAM-B3LYP) = -1.02601794483 A.U. after 6 cycles NFock= 6 Conv=0.16D-09 -V/T= 2.3557 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.568294494495D-01 PE=-2.490145272488D+00 EE= 3.960171672713D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:00:45 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 0.12534946D+02 **** Warning!!: The largest beta MO coefficient is 0.12534946D+02 Leave Link 801 at Tue Feb 23 10:00:45 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 1.145255166000521 Root 2 : 8.080970976805105 Root 3 : 11.072642545722860 Root 4 : 12.401845161972990 Root 5 : 12.789860557467480 Root 6 : 13.889458099410500 Root 7 : 13.889458099418690 Root 8 : 14.522116116168420 Root 9 : 16.210074670464870 Root 10 : 16.210074670475210 Root 11 : 16.683569603885750 Root 12 : 18.795041851460260 Root 13 : 19.186194389602890 Root 14 : 19.186194396674240 Root 15 : 20.320408419990450 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.001624352439807 Root 2 not converged, maximum delta is 0.002564578544781 Root 3 not converged, maximum delta is 0.001097304871405 Root 4 not converged, maximum delta is 0.003147706236484 Root 5 not converged, maximum delta is 0.001209275825885 Root 6 not converged, maximum delta is 0.001032674380746 Root 7 not converged, maximum delta is 0.001032674380741 Root 8 not converged, maximum delta is 0.001913002757796 Root 9 not converged, maximum delta is 0.001351662020890 Root 10 not converged, maximum delta is 0.001351662020917 Root 11 not converged, maximum delta is 0.002893101843174 Root 12 not converged, maximum delta is 0.003638633994746 Root 13 not converged, maximum delta is 0.370358897938030 Root 14 not converged, maximum delta is 0.370358099709244 Root 15 not converged, maximum delta is 0.001211249901977 Excitation Energies [eV] at current iteration: Root 1 : 1.144638697943363 Change is -0.000616468057158 Root 2 : 8.080439706258277 Change is -0.000531270546827 Root 3 : 11.071971138224540 Change is -0.000671407498319 Root 4 : 12.401122582047290 Change is -0.000722579925698 Root 5 : 12.789221232793980 Change is -0.000639324673499 Root 6 : 13.889205177775920 Change is -0.000252921634580 Root 7 : 13.889205177784040 Change is -0.000252921634653 Root 8 : 14.521653836145680 Change is -0.000462280022737 Root 9 : 16.209792196614180 Change is -0.000282473850697 Root 10 : 16.209792196624560 Change is -0.000282473850655 Root 11 : 16.680551918828810 Change is -0.003017685056941 Root 12 : 18.791044259287590 Change is -0.003997592172671 Root 13 : 19.185743282216500 Change is -0.000451107386388 Root 14 : 19.185743282235250 Change is -0.000451114438992 Root 15 : 20.320081576982310 Change is -0.000326843008138 Iteration 3 Dimension 45 NMult 30 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.092217783484112 Root 14 not converged, maximum delta is 0.092218637706826 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.144637332734521 Change is -0.000001365208842 Root 2 : 8.080397258005585 Change is -0.000042448252694 Root 3 : 11.071968605019120 Change is -0.000002533205417 Root 4 : 12.401120311449270 Change is -0.000002270598025 Root 5 : 12.789220505358190 Change is -0.000000727435793 Root 6 : 13.889204095052350 Change is -0.000001082723573 Root 7 : 13.889204095060590 Change is -0.000001082723453 Root 8 : 14.521649783200840 Change is -0.000004052944842 Root 9 : 16.209791564252900 Change is -0.000000632361279 Root 10 : 16.209791564263290 Change is -0.000000632361267 Root 11 : 16.680508822424460 Change is -0.000043096404346 Root 12 : 18.791036876903070 Change is -0.000007382384516 Root 13 : 19.185742380915960 Change is -0.000000901300545 Root 14 : 19.185742380942750 Change is -0.000000901292496 Root 15 : 20.320081109480140 Change is -0.000000467502175 Iteration 4 Dimension 47 NMult 45 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 0.016452600297801 Root 7 not converged, maximum delta is 0.016452600297803 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.069531470437356 Root 14 not converged, maximum delta is 0.069532246934190 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.144637332734497 Change is -0.000000000000024 Root 2 : 8.080397258005693 Change is 0.000000000000109 Root 3 : 11.071968605019150 Change is 0.000000000000030 Root 4 : 12.401120311449190 Change is -0.000000000000073 Root 5 : 12.789220505358190 Change is -0.000000000000006 Root 6 : 13.889204095052410 Change is 0.000000000000066 Root 7 : 13.889204095060580 Change is -0.000000000000012 Root 8 : 14.521649783200830 Change is -0.000000000000006 Root 9 : 16.209791564252890 Change is -0.000000000000006 Root 10 : 16.209791564263270 Change is -0.000000000000018 Root 11 : 16.680508822424470 Change is 0.000000000000006 Root 12 : 18.791036876903060 Change is -0.000000000000012 Root 13 : 19.185742379747550 Change is -0.000000001168405 Root 14 : 19.185742379762560 Change is -0.000000001180193 Root 15 : 20.320081109480120 Change is -0.000000000000024 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 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= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 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= 7 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= 8 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= 9 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= 10 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= 11 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= 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= 1.000 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= 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 2.3931 5.7269 1.1337 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.5414 0.2931 0.1043 9 1.0645 -0.9558 0.0000 2.0467 0.8128 10 0.9558 1.0645 0.0000 2.0467 0.8128 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 -0.3636 0.1322 0.2968 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.0169 0.0003 0.0004 9 -0.4758 0.4272 0.0000 0.4089 0.4576 10 -0.4272 -0.4758 0.0000 0.4089 0.4576 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 -0.6862 -0.7643 0.0000 10 0.7643 -0.6862 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 -0.1225 -0.7229 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 -1.1681 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 -0.8672 -0.8672 -0.6787 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 -0.0542 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.7643 0.6862 10 0.0000 0.0000 0.0000 0.0000 -0.6862 -0.7643 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.2486 0.2486 -2.1483 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 -1.3833 0.2344 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 9 516.5595 -516.5595 0.0000 0.0000 10 -516.5595 516.5595 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 -0.8702 0.8702 0.5801 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.0091 0.0091 0.0061 9 -0.5065 -0.4083 0.0000 0.9148 0.6099 10 -0.4083 -0.5065 0.0000 0.9148 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 1.1446 eV 1083.17 nm f=0.0000 =2.000 1A -> 2A 0.69657 1A -> 4A -0.11792 1B -> 2B -0.69657 1B -> 4B 0.11792 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.983953295030 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 8.0804 eV 153.44 nm f=1.1337 =0.000 1A -> 2A 0.68077 1A -> 4A 0.18881 1B -> 2B 0.68077 1B -> 4B 0.18881 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.0720 eV 111.98 nm f=0.0000 =2.000 1A -> 3A 0.70554 1B -> 3B -0.70554 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.4011 eV 99.98 nm f=0.0000 =2.000 1A -> 2A -0.11985 1A -> 4A -0.69486 1B -> 2B 0.11985 1B -> 4B 0.69486 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.7892 eV 96.94 nm f=0.0000 =0.000 1A -> 3A 0.70609 1B -> 3B 0.70609 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.8892 eV 89.27 nm f=0.0000 =2.000 1A -> 5A -0.70442 1B -> 6B 0.70442 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8892 eV 89.27 nm f=0.0000 =2.000 1A -> 6A -0.70442 1B -> 5B 0.70442 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 14.5216 eV 85.38 nm f=0.1043 =0.000 1A -> 2A 0.18816 1A -> 4A -0.68135 1B -> 2B 0.18816 1B -> 4B -0.68135 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.2098 eV 76.49 nm f=0.8128 =0.000 1A -> 5A 0.62790 1A -> 6A -0.32515 1B -> 5B -0.32515 1B -> 6B 0.62790 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.2098 eV 76.49 nm f=0.8128 =0.000 1A -> 5A 0.32515 1A -> 6A 0.62790 1B -> 5B 0.62790 1B -> 6B 0.32515 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 16.6805 eV 74.33 nm f=0.0000 =2.000 1A -> 7A -0.70496 1B -> 7B 0.70496 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 18.7910 eV 65.98 nm f=0.0000 =0.000 1A -> 7A -0.70594 1B -> 7B -0.70594 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 19.1857 eV 64.62 nm f=0.0000 =2.000 1A -> 8A -0.21374 1A -> 9A -0.67348 1B -> 8B 0.67348 1B -> 9B 0.21374 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 19.1857 eV 64.62 nm f=0.0000 =2.000 1A -> 8A -0.67348 1A -> 9A 0.21373 1B -> 8B -0.21374 1B -> 9B 0.67348 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 20.3201 eV 61.02 nm f=0.0000 =0.000 1A -> 8A -0.65675 1A -> 9A -0.26199 1B -> 8B -0.26199 1B -> 9B -0.65675 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:00:54 2021, MaxMem= 33554432 cpu: 8.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 25 3.307021 Leave Link 108 at Tue Feb 23 10:00:54 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 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 Feb 23 10:00:54 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 0.3023869763 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:00:54 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= 1.27D-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 Feb 23 10:00:54 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:00:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:00:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.805685646229367 Leave Link 401 at Tue Feb 23 10:00:55 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=14338470. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.01892626885050 DIIS: error= 1.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.01892626885050 IErMin= 1 ErrMin= 1.67D-03 ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-05 BMatP= 6.80D-05 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.690 Goal= None Shift= 0.000 Gap= 1.690 Goal= None Shift= 0.000 GapD= 1.690 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.76D-05 MaxDP=1.33D-03 OVMax= 3.90D-03 Cycle 2 Pass 0 IDiag 1: E= -1.01895218535057 Delta-E= -0.000025916500 Rises=F Damp=F DIIS: error= 7.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.01895218535057 IErMin= 2 ErrMin= 7.77D-05 ErrMax= 7.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 6.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-01 0.104D+01 Coeff: -0.401D-01 0.104D+01 Gap= 0.288 Goal= None Shift= 0.000 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=7.64D-06 MaxDP=1.82D-04 DE=-2.59D-05 OVMax= 3.01D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.01895230613963 Delta-E= -0.000000120789 Rises=F Damp=F DIIS: error= 7.61D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.01895230613963 IErMin= 1 ErrMin= 7.61D-06 ErrMax= 7.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-09 BMatP= 3.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.288 Goal= None Shift= 0.000 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=7.64D-06 MaxDP=1.82D-04 DE=-1.21D-07 OVMax= 3.13D-05 Cycle 4 Pass 1 IDiag 1: E= -1.01895230788819 Delta-E= -0.000000001749 Rises=F Damp=F DIIS: error= 9.16D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.01895230788819 IErMin= 2 ErrMin= 9.16D-07 ErrMax= 9.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-11 BMatP= 3.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D+00 0.112D+01 Coeff: -0.121D+00 0.112D+01 Gap= 0.288 Goal= None Shift= 0.000 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=5.69D-06 DE=-1.75D-09 OVMax= 5.84D-06 Cycle 5 Pass 1 IDiag 1: E= -1.01895230794177 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 5.98D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.01895230794177 IErMin= 3 ErrMin= 5.98D-08 ErrMax= 5.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 6.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-02-0.104D+00 0.110D+01 Coeff: 0.498D-02-0.104D+00 0.110D+01 Gap= 0.288 Goal= None Shift= 0.000 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=4.41D-07 DE=-5.36D-11 OVMax= 4.20D-07 Cycle 6 Pass 1 IDiag 1: E= -1.01895230794244 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.75D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.01895230794244 IErMin= 4 ErrMin= 1.75D-09 ErrMax= 1.75D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-16 BMatP= 3.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-03 0.103D-01-0.113D+00 0.110D+01 Coeff: -0.457D-03 0.103D-01-0.113D+00 0.110D+01 Gap= 0.288 Goal= None Shift= 0.000 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.39D-10 MaxDP=3.72D-09 DE=-6.68D-13 OVMax= 3.41D-09 SCF Done: E(UCAM-B3LYP) = -1.01895230794 A.U. after 6 cycles NFock= 6 Conv=0.14D-09 -V/T= 2.3536 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.527652162814D-01 PE=-2.463142722763D+00 EE= 3.890382222020D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:00:56 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 0.12521301D+02 **** Warning!!: The largest beta MO coefficient is 0.12521301D+02 Leave Link 801 at Tue Feb 23 10:00:56 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 0.880012911552318 Root 2 : 7.956946486354470 Root 3 : 11.028903421089220 Root 4 : 12.277061359005940 Root 5 : 12.727952644999440 Root 6 : 13.858453434976840 Root 7 : 13.858453434984500 Root 8 : 14.357629086032040 Root 9 : 16.140900501511950 Root 10 : 16.140900501519440 Root 11 : 16.327390921728590 Root 12 : 18.480325803222100 Root 13 : 18.943045305125630 Root 14 : 18.943045305889990 Root 15 : 20.093577283605930 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.001472966387008 Root 2 not converged, maximum delta is 0.001358853736231 Root 3 has converged. Root 4 not converged, maximum delta is 0.003133840300688 Root 5 has converged. Root 6 not converged, maximum delta is 0.001044211298018 Root 7 not converged, maximum delta is 0.001044211297985 Root 8 not converged, maximum delta is 0.001983663664620 Root 9 not converged, maximum delta is 0.001602193274496 Root 10 not converged, maximum delta is 0.001602193274424 Root 11 not converged, maximum delta is 0.002863773287789 Root 12 not converged, maximum delta is 0.003210649187400 Root 13 not converged, maximum delta is 0.042007440939735 Root 14 not converged, maximum delta is 0.042008651329303 Root 15 not converged, maximum delta is 0.001108556133767 Excitation Energies [eV] at current iteration: Root 1 : 0.879609470300313 Change is -0.000403441252005 Root 2 : 7.956553338828644 Change is -0.000393147525826 Root 3 : 11.028402852980710 Change is -0.000500568108507 Root 4 : 12.276361787469960 Change is -0.000699571535978 Root 5 : 12.727639965523990 Change is -0.000312679475449 Root 6 : 13.858199384833070 Change is -0.000254050143770 Root 7 : 13.858199384840760 Change is -0.000254050143740 Root 8 : 14.357185428074850 Change is -0.000443657957200 Root 9 : 16.140551344704250 Change is -0.000349156807699 Root 10 : 16.140551344711770 Change is -0.000349156807674 Root 11 : 16.324804414653470 Change is -0.002586507075118 Root 12 : 18.476637442633720 Change is -0.003688360588375 Root 13 : 18.942696874964430 Change is -0.000348430161203 Root 14 : 18.942696874966570 Change is -0.000348430923413 Root 15 : 20.093287648393880 Change is -0.000289635212053 Iteration 3 Dimension 43 NMult 30 NNew 13 CISAX will form 13 AO SS matrices at one time. NMat= 13 NSing= 13 JSym2X= 0. DSYEVD-2 returned Info= 87 IAlg= 4 N= 43 NDim= 43 NE2= 346606 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 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.071267317707308 Root 14 not converged, maximum delta is 0.071267341252379 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.879608479262000 Change is -0.000000991038314 Root 2 : 7.956419481092602 Change is -0.000133857736042 Root 3 : 11.028402356034800 Change is -0.000000496945912 Root 4 : 12.276358745666250 Change is -0.000003041803706 Root 5 : 12.727639901957440 Change is -0.000000063566545 Root 6 : 13.858198171065920 Change is -0.000001213767158 Root 7 : 13.858198171073600 Change is -0.000001213767161 Root 8 : 14.357180965473620 Change is -0.000004462601230 Root 9 : 16.140550694168260 Change is -0.000000650535993 Root 10 : 16.140550694175750 Change is -0.000000650536021 Root 11 : 16.324760275523820 Change is -0.000044139129654 Root 12 : 18.476629209729020 Change is -0.000008232904709 Root 13 : 18.942696019549130 Change is -0.000000855415296 Root 14 : 18.942696019555590 Change is -0.000000855410985 Root 15 : 20.093287238038060 Change is -0.000000410355826 Iteration 4 Dimension 45 NMult 43 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001494141592548 Root 7 not converged, maximum delta is 0.001494141592550 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.149100110466483 Root 14 not converged, maximum delta is 0.149100088203228 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.879608479262006 Change is 0.000000000000006 Root 2 : 7.956419481092582 Change is -0.000000000000020 Root 3 : 11.028402356034800 Change is -0.000000000000003 Root 4 : 12.276358745666240 Change is -0.000000000000015 Root 5 : 12.727639901957370 Change is -0.000000000000071 Root 6 : 13.858198171065920 Change is 0.000000000000006 Root 7 : 13.858198171073600 Change is 0.000000000000003 Root 8 : 14.357180965473590 Change is -0.000000000000027 Root 9 : 16.140550694168130 Change is -0.000000000000124 Root 10 : 16.140550694175700 Change is -0.000000000000042 Root 11 : 16.324760275523760 Change is -0.000000000000054 Root 12 : 18.476629209729020 Change is 0.000000000000006 Root 13 : 18.942696018492280 Change is -0.000000001056852 Root 14 : 18.942696018498220 Change is -0.000000001057369 Root 15 : 20.093287238037930 Change is -0.000000000000124 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 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= 5 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= 6 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= 7 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= 8 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= 9 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= 10 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= 11 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= 12 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= 13 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.66D-15 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 2.4532 6.0183 1.1731 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.5317 0.2827 0.0995 9 1.2964 -0.6161 0.0000 2.0603 0.8147 10 0.6161 1.2964 0.0000 2.0603 0.8147 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 -0.3538 0.1251 0.2853 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.0020 0.0000 0.0000 9 -0.5751 0.2733 0.0000 0.4054 0.4556 10 -0.2733 -0.5751 0.0000 0.4054 0.4556 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 -0.4519 -0.9509 0.0000 10 0.9509 -0.4519 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 -0.1282 -0.7567 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 -1.1699 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 -0.8707 -0.8707 -0.6821 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 -0.0066 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.9509 0.4519 10 0.0000 0.0000 0.0000 0.0000 -0.4519 -0.9509 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.2354 0.2354 -2.1763 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 -1.3950 0.2363 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 9 414.2761 -414.2763 0.0000 -0.0001 10 -414.2763 414.2761 0.0000 -0.0001 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 -0.8678 0.8678 0.5786 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -0.0011 0.0011 0.0007 9 -0.7455 -0.1684 0.0000 0.9139 0.6093 10 -0.1684 -0.7455 0.0000 0.9139 0.6093 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 0.8796 eV 1409.54 nm f=0.0000 =2.000 1A -> 2A 0.69720 1A -> 4A -0.11430 1B -> 2B -0.69720 1B -> 4B 0.11430 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.986627289716 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 7.9564 eV 155.83 nm f=1.1731 =0.000 1A -> 2A 0.68038 1A -> 4A 0.19025 1B -> 2B 0.68038 1B -> 4B 0.19025 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.0284 eV 112.42 nm f=0.0000 =2.000 1A -> 3A 0.70561 1B -> 3B -0.70561 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.2764 eV 100.99 nm f=0.0000 =2.000 1A -> 2A -0.11617 1A -> 4A -0.69552 1B -> 2B 0.11617 1B -> 4B 0.69552 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.7276 eV 97.41 nm f=0.0000 =0.000 1A -> 3A 0.70607 1B -> 3B 0.70607 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.8582 eV 89.47 nm f=0.0000 =2.000 1A -> 5A -0.67213 1A -> 6A 0.21819 1B -> 5B -0.21819 1B -> 6B 0.67213 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8582 eV 89.47 nm f=0.0000 =2.000 1A -> 5A -0.21819 1A -> 6A -0.67213 1B -> 5B 0.67213 1B -> 6B 0.21819 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 14.3572 eV 86.36 nm f=0.0995 =0.000 1A -> 2A 0.18962 1A -> 4A -0.68096 1B -> 2B 0.18962 1B -> 4B -0.68096 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.1406 eV 76.82 nm f=0.8147 =0.000 1A -> 5A 0.61688 1A -> 6A -0.34561 1B -> 5B -0.34561 1B -> 6B 0.61688 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.1406 eV 76.82 nm f=0.8147 =0.000 1A -> 5A 0.34561 1A -> 6A 0.61688 1B -> 5B 0.61688 1B -> 6B 0.34561 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 16.3248 eV 75.95 nm f=0.0000 =2.000 1A -> 7A -0.70505 1B -> 7B 0.70505 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 18.4766 eV 67.10 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 18.9427 eV 65.45 nm f=0.0000 =2.000 1A -> 8A -0.66696 1A -> 9A -0.23330 1B -> 8B 0.23330 1B -> 9B 0.66696 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 18.9427 eV 65.45 nm f=0.0000 =2.000 1A -> 8A -0.23330 1A -> 9A 0.66696 1B -> 8B -0.66696 1B -> 9B 0.23330 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 20.0933 eV 61.70 nm f=0.0000 =0.000 1A -> 8A -0.70548 1B -> 9B -0.70548 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:01:05 2021, MaxMem= 33554432 cpu: 8.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 26 3.401507 Leave Link 108 at Tue Feb 23 10:01:05 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 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 Feb 23 10:01:05 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 0.2939873381 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:01:05 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= 1.32D-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 Feb 23 10:01:05 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:01:05 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:01:05 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.801103014593582 Leave Link 401 at Tue Feb 23 10:01:05 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=14338470. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.01212334834723 DIIS: error= 1.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.01212334834723 IErMin= 1 ErrMin= 1.55D-03 ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-05 BMatP= 5.86D-05 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.722 Goal= None Shift= 0.000 Gap= 1.722 Goal= None Shift= 0.000 GapD= 1.722 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.57D-05 MaxDP=1.30D-03 OVMax= 3.69D-03 Cycle 2 Pass 0 IDiag 1: E= -1.01214632692435 Delta-E= -0.000022978577 Rises=F Damp=F DIIS: error= 7.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.01214632692435 IErMin= 2 ErrMin= 7.39D-05 ErrMax= 7.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 5.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-01 0.104D+01 Coeff: -0.416D-01 0.104D+01 Gap= 0.278 Goal= None Shift= 0.000 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=7.60D-06 MaxDP=1.78D-04 DE=-2.30D-05 OVMax= 2.94D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.01214681606869 Delta-E= -0.000000489144 Rises=F Damp=F DIIS: error= 5.17D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.01214681606869 IErMin= 1 ErrMin= 5.17D-06 ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 2.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.278 Goal= None Shift= 0.000 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=7.60D-06 MaxDP=1.78D-04 DE=-4.89D-07 OVMax= 2.95D-05 Cycle 4 Pass 1 IDiag 1: E= -1.01214681760562 Delta-E= -0.000000001537 Rises=F Damp=F DIIS: error= 8.64D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.01214681760562 IErMin= 2 ErrMin= 8.64D-07 ErrMax= 8.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-11 BMatP= 2.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D+00 0.114D+01 Coeff: -0.142D+00 0.114D+01 Gap= 0.278 Goal= None Shift= 0.000 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=5.64D-06 DE=-1.54D-09 OVMax= 5.61D-06 Cycle 5 Pass 1 IDiag 1: E= -1.01214681765383 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 4.30D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.01214681765383 IErMin= 3 ErrMin= 4.30D-08 ErrMax= 4.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-13 BMatP= 5.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-02-0.841D-01 0.108D+01 Coeff: 0.514D-02-0.841D-01 0.108D+01 Gap= 0.278 Goal= None Shift= 0.000 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=3.16D-07 DE=-4.82D-11 OVMax= 2.92D-07 Cycle 6 Pass 1 IDiag 1: E= -1.01214681765426 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.55D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1.01214681765426 IErMin= 4 ErrMin= 1.55D-09 ErrMax= 1.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-17 BMatP= 1.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-03 0.730D-02-0.100D+00 0.109D+01 Coeff: -0.401D-03 0.730D-02-0.100D+00 0.109D+01 Gap= 0.278 Goal= None Shift= 0.000 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.10D-10 MaxDP=2.84D-09 DE=-4.33D-13 OVMax= 2.76D-09 SCF Done: E(UCAM-B3LYP) = -1.01214681765 A.U. after 6 cycles NFock= 6 Conv=0.11D-09 -V/T= 2.3506 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.493899531009D-01 PE=-2.437871069291D+00 EE= 3.823469604304D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:01:07 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 0.12511303D+02 **** Warning!!: The largest beta MO coefficient is 0.12511303D+02 Leave Link 801 at Tue Feb 23 10:01:07 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 9 was old state 11 New state 10 was old state 9 New state 11 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 : 0.630728183075824 Root 2 : 7.841897244375670 Root 3 : 10.988334918653420 Root 4 : 12.160925899842470 Root 5 : 12.670466674969840 Root 6 : 13.835368985017450 Root 7 : 13.835368985024650 Root 8 : 14.206196597277200 Root 9 : 15.983687802176610 Root 10 : 16.079582037710060 Root 11 : 16.079582037715380 Root 12 : 18.173326911013950 Root 13 : 18.709994817683470 Root 14 : 18.709994817795880 Root 15 : 19.875954016697950 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.001312808424597 Root 2 not converged, maximum delta is 0.001846731017366 Root 3 has converged. Root 4 not converged, maximum delta is 0.003073671292561 Root 5 has converged. Root 6 not converged, maximum delta is 0.002130934324750 Root 7 not converged, maximum delta is 0.002130934324751 Root 8 not converged, maximum delta is 0.002047658970560 Root 9 not converged, maximum delta is 0.002592300702486 Root 10 not converged, maximum delta is 0.001663140685627 Root 11 not converged, maximum delta is 0.001663140685780 Root 12 not converged, maximum delta is 0.002686561131790 Root 13 not converged, maximum delta is 0.177059806416839 Root 14 not converged, maximum delta is 0.177055169815290 Root 15 not converged, maximum delta is 0.001275146926090 Excitation Energies [eV] at current iteration: Root 1 : 0.630202636659359 Change is -0.000525546416465 Root 2 : 7.841414361176334 Change is -0.000482883199337 Root 3 : 10.987950961448740 Change is -0.000383957204678 Root 4 : 12.160235371080180 Change is -0.000690528762294 Root 5 : 12.670159282206140 Change is -0.000307392763702 Root 6 : 13.834991509325490 Change is -0.000377475691957 Root 7 : 13.834991509332720 Change is -0.000377475691932 Root 8 : 14.205707436760610 Change is -0.000489160516593 Root 9 : 15.981094103044030 Change is -0.002593699132574 Root 10 : 16.079199738273150 Change is -0.000382299436911 Root 11 : 16.079199738278450 Change is -0.000382299436929 Root 12 : 18.170055492408120 Change is -0.003271418605828 Root 13 : 18.709652547952800 Change is -0.000342269730668 Root 14 : 18.709652548060650 Change is -0.000342269735230 Root 15 : 19.875684870972770 Change is -0.000269145725175 Iteration 3 Dimension 43 NMult 30 NNew 13 CISAX will form 13 AO SS matrices at one time. NMat= 13 NSing= 13 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.001101918775094 Root 10 not converged, maximum delta is 0.002189021277340 Root 11 not converged, maximum delta is 0.002189021277340 Root 12 has converged. Root 13 not converged, maximum delta is 0.311275583241052 Root 14 not converged, maximum delta is 0.311275900255026 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.630200761967655 Change is -0.000001874691704 Root 2 : 7.841394914794741 Change is -0.000019446381592 Root 3 : 10.987950871439450 Change is -0.000000090009297 Root 4 : 12.160230589000880 Change is -0.000004782079293 Root 5 : 12.670159278818980 Change is -0.000000003387164 Root 6 : 13.834989979702960 Change is -0.000001529622531 Root 7 : 13.834989979710190 Change is -0.000001529622525 Root 8 : 14.205702524575930 Change is -0.000004912184678 Root 9 : 15.981038512662250 Change is -0.000055590381788 Root 10 : 16.079199135542010 Change is -0.000000602731139 Root 11 : 16.079199135547390 Change is -0.000000602731060 Root 12 : 18.170049298550270 Change is -0.000006193857852 Root 13 : 18.709651732297050 Change is -0.000000815655746 Root 14 : 18.709651732300080 Change is -0.000000815760577 Root 15 : 19.875684448584850 Change is -0.000000422387925 Iteration 4 Dimension 46 NMult 43 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 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 0.006072512697890 Root 11 not converged, maximum delta is 0.006072512697892 Root 12 has converged. New state 13 was old state 14 Root 13 not converged, maximum delta is 0.190834546412938 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.190834321413304 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.630200761967643 Change is -0.000000000000012 Root 2 : 7.841394914794699 Change is -0.000000000000042 Root 3 : 10.987950870641450 Change is -0.000000000797998 Root 4 : 12.160230589000900 Change is 0.000000000000012 Root 5 : 12.670159278818940 Change is -0.000000000000036 Root 6 : 13.834989979702930 Change is -0.000000000000030 Root 7 : 13.834989979710150 Change is -0.000000000000042 Root 8 : 14.205702524575900 Change is -0.000000000000024 Root 9 : 15.981037906938920 Change is -0.000000605723328 Root 10 : 16.079199135542060 Change is 0.000000000000048 Root 11 : 16.079199135547410 Change is 0.000000000000024 Root 12 : 18.170049298550300 Change is 0.000000000000030 Root 13 : 18.709651731407750 Change is -0.000000000892328 Root 14 : 18.709651731412880 Change is -0.000000000884171 Root 15 : 19.875684448584420 Change is -0.000000000000423 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 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= 3 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= 4 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= 2.000 S2= 2.000 ExtSpn: IState= 5 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= 6 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= 2.000 S2= 2.000 ExtSpn: IState= 7 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= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 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= 1.000 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= 11 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= 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= 1.33D-15 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= 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 2.5132 6.3163 1.2134 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.5235 0.2740 0.0954 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.3596 -0.4734 0.0000 2.0726 0.8164 11 0.4734 1.3596 0.0000 2.0726 0.8164 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 -0.3440 0.1183 0.2737 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.0120 0.0001 0.0002 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5988 0.2085 0.0000 0.4021 0.4536 11 -0.2085 -0.5988 0.0000 0.4021 0.4536 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 -0.3547 -1.0184 0.0000 11 1.0184 -0.3547 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.1339 -0.7906 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 -1.1700 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 -0.8736 -0.8736 -0.6847 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 0.0407 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 -1.0184 0.3547 11 0.0000 0.0000 0.0000 0.0000 -0.3547 -1.0184 12 0.2218 0.2218 -2.2045 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 -1.4070 0.2383 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 10 340.9772 -340.9773 0.0000 0.0000 11 -340.9773 340.9772 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 -0.8645 0.8645 0.5763 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.0063 -0.0063 -0.0042 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.8141 -0.0987 0.0000 0.9129 0.6086 11 -0.0987 -0.8141 0.0000 0.9129 0.6086 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 0.6302 eV 1967.38 nm f=0.0000 =2.000 1A -> 2A 0.69777 1A -> 4A -0.11094 1B -> 2B -0.69777 1B -> 4B 0.11094 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.988987364787 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 7.8414 eV 158.11 nm f=1.2134 =0.000 1A -> 2A 0.68002 1A -> 4A 0.19155 1B -> 2B 0.68002 1B -> 4B 0.19155 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.9880 eV 112.84 nm f=0.0000 =2.000 1A -> 3A 0.70569 1B -> 3B -0.70569 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.1602 eV 101.96 nm f=0.0000 =2.000 1A -> 2A -0.11276 1A -> 4A -0.69611 1B -> 2B 0.11276 1B -> 4B 0.69611 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.6702 eV 97.86 nm f=0.0000 =0.000 1A -> 3A 0.70606 1B -> 3B 0.70606 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.8350 eV 89.62 nm f=0.0000 =2.000 1A -> 5A -0.35719 1A -> 6A -0.60977 1B -> 5B 0.35719 1B -> 6B 0.60977 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8350 eV 89.62 nm f=0.0000 =2.000 1A -> 5A -0.60977 1A -> 6A 0.35719 1B -> 5B 0.60977 1B -> 6B -0.35719 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 14.2057 eV 87.28 nm f=0.0954 =0.000 1A -> 2A 0.19094 1A -> 4A -0.68060 1B -> 2B 0.19094 1B -> 4B -0.68060 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 15.9810 eV 77.58 nm f=0.0000 =2.000 1A -> 7A -0.70515 1B -> 7B 0.70515 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.0792 eV 77.11 nm f=0.8164 =0.000 1A -> 5A 0.24372 1A -> 6A 0.66377 1B -> 5B 0.24372 1B -> 6B 0.66377 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 16.0792 eV 77.11 nm f=0.8164 =0.000 1A -> 5A 0.66377 1A -> 6A -0.24372 1B -> 5B 0.66377 1B -> 6B -0.24372 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 18.1700 eV 68.24 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 18.7097 eV 66.27 nm f=0.0000 =2.000 1A -> 8A -0.70241 1B -> 8B 0.70241 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 18.7097 eV 66.27 nm f=0.0000 =2.000 1A -> 9A 0.70241 1B -> 9B -0.70241 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 19.8757 eV 62.38 nm f=0.0000 =0.000 1A -> 8A -0.66095 1A -> 9A 0.25120 1B -> 8B -0.66095 1B -> 9B 0.25120 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:01:16 2021, MaxMem= 33554432 cpu: 8.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 27 3.495993 Leave Link 108 at Tue Feb 23 10:01:16 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 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 Feb 23 10:01:16 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 0.2860417344 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:01:16 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= 1.37D-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 Feb 23 10:01:16 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:01:16 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:01:16 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.796708947247698 Leave Link 401 at Tue Feb 23 10:01:16 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=14338442. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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= -1.00557762733422 DIIS: error= 1.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.00557762733422 IErMin= 1 ErrMin= 1.45D-03 ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 5.06D-05 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.45D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.754 Goal= None Shift= 0.000 Gap= 1.754 Goal= None Shift= 0.000 GapD= 1.754 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.41D-05 MaxDP=1.27D-03 OVMax= 3.50D-03 Cycle 2 Pass 0 IDiag 1: E= -1.00559803845591 Delta-E= -0.000020411122 Rises=F Damp=F DIIS: error= 6.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.00559803845591 IErMin= 2 ErrMin= 6.99D-05 ErrMax= 6.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 5.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-01 0.104D+01 Coeff: -0.429D-01 0.104D+01 Gap= 0.269 Goal= None Shift= 0.000 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=7.57D-06 MaxDP=1.74D-04 DE=-2.04D-05 OVMax= 2.87D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -1.00559837793806 Delta-E= -0.000000339482 Rises=F Damp=F DIIS: error= 5.04D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1.00559837793806 IErMin= 1 ErrMin= 5.04D-06 ErrMax= 5.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.269 Goal= None Shift= 0.000 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=7.57D-06 MaxDP=1.74D-04 DE=-3.39D-07 OVMax= 2.79D-05 Cycle 4 Pass 1 IDiag 1: E= -1.00559837929000 Delta-E= -0.000000001352 Rises=F Damp=F DIIS: error= 7.91D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1.00559837929000 IErMin= 2 ErrMin= 7.91D-07 ErrMax= 7.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-11 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D+00 0.117D+01 Coeff: -0.165D+00 0.117D+01 Gap= 0.269 Goal= None Shift= 0.000 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=5.64D-06 DE=-1.35D-09 OVMax= 5.39D-06 Cycle 5 Pass 1 IDiag 1: E= -1.00559837933300 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1.00559837933300 IErMin= 3 ErrMin= 3.17D-08 ErrMax= 3.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-14 BMatP= 5.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.880D-02-0.846D-01 0.108D+01 Coeff: 0.880D-02-0.846D-01 0.108D+01 Gap= 0.269 Goal= None Shift= 0.000 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=7.61D-09 MaxDP=1.84D-07 DE=-4.30D-11 OVMax= 1.64D-07 SCF Done: E(UCAM-B3LYP) = -1.00559837933 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.3468 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.466397874532D-01 PE=-2.414210100717D+00 EE= 3.759301995574D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:01:18 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 0.12504581D+02 **** Warning!!: The largest beta MO coefficient is 0.12504581D+02 Leave Link 801 at Tue Feb 23 10:01:18 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 13 was old state 14 New state 14 was old state 13 Excitation Energies [eV] at current iteration: Root 1 : 0.395850560185439 Root 2 : 7.735304607479026 Root 3 : 10.950720392188480 Root 4 : 12.052725753187710 Root 5 : 12.617147964580240 Root 6 : 13.819427042991680 Root 7 : 13.819427043001800 Root 8 : 14.066700127669610 Root 9 : 15.653074749898950 Root 10 : 16.025729389730070 Root 11 : 16.025729389737470 Root 12 : 17.875919215585820 Root 13 : 18.486473290971780 Root 14 : 18.486473291865440 Root 15 : 19.667041062123460 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 496803 trying DSYEV. Root 1 not converged, maximum delta is 0.001193451655939 Root 2 not converged, maximum delta is 0.001847975562185 Root 3 has converged. Root 4 not converged, maximum delta is 0.003073870862472 Root 5 has converged. Root 6 not converged, maximum delta is 0.001422519390851 Root 7 not converged, maximum delta is 0.001422519390856 Root 8 not converged, maximum delta is 0.002114196443099 Root 9 not converged, maximum delta is 0.001737372309289 Root 10 not converged, maximum delta is 0.003252416115749 Root 11 not converged, maximum delta is 0.003252416115744 Root 12 not converged, maximum delta is 0.002120223316820 Root 13 not converged, maximum delta is 0.148757804733087 Root 14 not converged, maximum delta is 0.148751563076515 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.395458225667336 Change is -0.000392334518103 Root 2 : 7.734900457905247 Change is -0.000404149573779 Root 3 : 10.950461167599430 Change is -0.000259224589041 Root 4 : 12.052037069518160 Change is -0.000688683669544 Root 5 : 12.616829619131820 Change is -0.000318345448415 Root 6 : 13.819043363382760 Change is -0.000383679608925 Root 7 : 13.819043363392860 Change is -0.000383679608937 Root 8 : 14.066184667719900 Change is -0.000515459949709 Root 9 : 15.651012257462080 Change is -0.002062492436876 Root 10 : 16.025290344109620 Change is -0.000439045620448 Root 11 : 16.025290344117020 Change is -0.000439045620457 Root 12 : 17.873119341408540 Change is -0.002799874177286 Root 13 : 18.486159659101350 Change is -0.000313631870432 Root 14 : 18.486159660035360 Change is -0.000313631830079 Root 15 : 19.666817938138080 Change is -0.000223123985371 Iteration 3 Dimension 42 NMult 30 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 not converged, maximum delta is 0.001036462295950 Root 7 not converged, maximum delta is 0.001036462295955 Root 8 has converged. Root 9 not converged, maximum delta is 0.001902459658450 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.233159316184446 Root 14 not converged, maximum delta is 0.233159028954618 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.395456780864899 Change is -0.000001444802437 Root 2 : 7.734893269216730 Change is -0.000007188688517 Root 3 : 10.950461167582790 Change is -0.000000000016645 Root 4 : 12.052032011122830 Change is -0.000005058395337 Root 5 : 12.616829617355060 Change is -0.000000001776760 Root 6 : 13.819041807163320 Change is -0.000001556219435 Root 7 : 13.819041807173460 Change is -0.000001556219392 Root 8 : 14.066179318143070 Change is -0.000005349576835 Root 9 : 15.650864864976110 Change is -0.000147392485972 Root 10 : 16.025289482739820 Change is -0.000000861369808 Root 11 : 16.025289482747280 Change is -0.000000861369733 Root 12 : 17.873114974262320 Change is -0.000004367146212 Root 13 : 18.486158901273870 Change is -0.000000757827481 Root 14 : 18.486158901309220 Change is -0.000000758726144 Root 15 : 19.666817937853750 Change is -0.000000000284334 Iteration 4 Dimension 45 NMult 42 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. DSYEVD-2 returned Info= 91 IAlg= 4 N= 45 NDim= 45 NE2= 331202 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 0.001250784834140 Root 7 not converged, maximum delta is 0.001250784834143 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.047186311549500 Root 14 not converged, maximum delta is 0.047186262938337 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.395456780864866 Change is -0.000000000000033 Root 2 : 7.734893269216705 Change is -0.000000000000026 Root 3 : 10.950461167569950 Change is -0.000000000012844 Root 4 : 12.052032011122800 Change is -0.000000000000026 Root 5 : 12.616829617355040 Change is -0.000000000000026 Root 6 : 13.819041807163370 Change is 0.000000000000045 Root 7 : 13.819041807173460 Change is 0.000000000000000 Root 8 : 14.066179318143080 Change is 0.000000000000012 Root 9 : 15.650860179424250 Change is -0.000004685551855 Root 10 : 16.025289482739850 Change is 0.000000000000036 Root 11 : 16.025289482747250 Change is -0.000000000000027 Root 12 : 17.873114974262300 Change is -0.000000000000018 Root 13 : 18.486158900547680 Change is -0.000000000726196 Root 14 : 18.486158900564170 Change is -0.000000000745044 Root 15 : 19.666817935380650 Change is -0.000000002473100 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2.000 S2= 2.000 ExtSpn: IState= 2 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= 3 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= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 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= 6 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= 7 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= 8 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= 9 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= 10 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= 11 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= 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= 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= 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= 2.000 S2= 2.000 ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 2.5731 6.6210 1.2547 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.5167 0.2670 0.0920 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.3216 -0.5805 0.0000 2.0836 0.8180 11 0.5805 1.3216 0.0000 2.0836 0.8180 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 -0.3343 0.1117 0.2620 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.0250 0.0006 0.0008 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5783 0.2540 0.0000 0.3989 0.4516 11 -0.2540 -0.5783 0.0000 0.3989 0.4516 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 -0.4440 -1.0108 0.0000 11 1.0108 -0.4440 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.1397 -0.8247 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 -1.1685 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 -0.6861 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 0.0875 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 -1.0108 0.4440 11 0.0000 0.0000 0.0000 0.0000 -0.4440 -1.0108 12 0.2075 0.2075 -2.2331 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 -1.4192 0.2403 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 10 414.9784 -414.9787 0.0000 -0.0001 11 -414.9787 414.9784 0.0000 -0.0001 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 -0.8601 0.8601 0.5734 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0129 -0.0129 -0.0086 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.7642 -0.1475 0.0000 0.9117 0.6078 11 -0.1475 -0.7642 0.0000 0.9117 0.6078 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 0.3955 eV 3135.21 nm f=0.0000 =2.000 1A -> 2A 0.69828 1A -> 4A -0.10783 1B -> 2B -0.69828 1B -> 4B 0.10783 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.991065609412 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 7.7349 eV 160.29 nm f=1.2547 =0.000 1A -> 2A 0.67969 1A -> 4A 0.19275 1B -> 2B 0.67969 1B -> 4B 0.19275 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.9505 eV 113.22 nm f=0.0000 =2.000 1A -> 3A 0.70577 1B -> 3B -0.70577 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.0520 eV 102.87 nm f=0.0000 =2.000 1A -> 2A -0.10959 1A -> 4A -0.69664 1B -> 2B 0.10959 1B -> 4B 0.69664 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.6168 eV 98.27 nm f=0.0000 =0.000 1A -> 3A 0.70605 1B -> 3B 0.70605 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.8190 eV 89.72 nm f=0.0000 =2.000 1A -> 5A -0.70667 1B -> 5B 0.70667 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8190 eV 89.72 nm f=0.0000 =2.000 1A -> 6A -0.70667 1B -> 6B 0.70667 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 14.0662 eV 88.14 nm f=0.0920 =0.000 1A -> 2A 0.19216 1A -> 4A -0.68026 1B -> 2B 0.19216 1B -> 4B -0.68026 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 15.6509 eV 79.22 nm f=0.0000 =2.000 1A -> 7A -0.70526 1B -> 7B 0.70526 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.0253 eV 77.37 nm f=0.8180 =0.000 1A -> 5A 0.68968 1A -> 6A -0.15602 1B -> 5B 0.68968 1B -> 6B -0.15602 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 16.0253 eV 77.37 nm f=0.8180 =0.000 1A -> 5A 0.15602 1A -> 6A 0.68968 1B -> 5B 0.15602 1B -> 6B 0.68968 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 17.8731 eV 69.37 nm f=0.0000 =0.000 1A -> 7A -0.70597 1B -> 7B -0.70597 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 18.4862 eV 67.07 nm f=0.0000 =2.000 1A -> 8A 0.33763 1A -> 9A -0.62073 1B -> 8B -0.33762 1B -> 9B 0.62073 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 18.4862 eV 67.07 nm f=0.0000 =2.000 1A -> 8A -0.62072 1A -> 9A -0.33763 1B -> 8B 0.62073 1B -> 9B 0.33761 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 19.6668 eV 63.04 nm f=0.0000 =0.000 1A -> 8A -0.37901 1A -> 9A -0.59692 1B -> 8B -0.37902 1B -> 9B -0.59691 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:01:26 2021, MaxMem= 33554432 cpu: 7.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 28 3.590480 Leave Link 108 at Tue Feb 23 10:01:26 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 1.900000( 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 Feb 23 10:01:26 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 0.2785143203 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:01:26 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= 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 Feb 23 10:01:26 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:01:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:01:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.792499541750075 Leave Link 401 at Tue Feb 23 10:01:27 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=14338442. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.999284854616033 DIIS: error= 1.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.999284854616033 IErMin= 1 ErrMin= 1.35D-03 ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-05 BMatP= 4.39D-05 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.35D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.781 Goal= None Shift= 0.000 Gap= 1.781 Goal= None Shift= 0.000 GapD= 1.781 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.30D-05 MaxDP=1.24D-03 OVMax= 3.32D-03 Cycle 2 Pass 0 IDiag 1: E=-0.999303016858425 Delta-E= -0.000018162242 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.999303016858425 IErMin= 2 ErrMin= 6.59D-05 ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 4.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-01 0.104D+01 Coeff: -0.441D-01 0.104D+01 Gap= 0.260 Goal= None Shift= 0.000 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=7.57D-06 MaxDP=1.71D-04 DE=-1.82D-05 OVMax= 2.79D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.999302688468432 Delta-E= 0.000000328390 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.999302688468432 IErMin= 1 ErrMin= 5.23D-06 ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.260 Goal= None Shift= 0.000 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=7.57D-06 MaxDP=1.71D-04 DE= 3.28D-07 OVMax= 2.64D-05 Cycle 4 Pass 1 IDiag 1: E=-0.999302689660539 Delta-E= -0.000000001192 Rises=F Damp=F DIIS: error= 7.88D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.999302689660539 IErMin= 2 ErrMin= 7.88D-07 ErrMax= 7.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-11 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D+00 0.117D+01 Coeff: -0.171D+00 0.117D+01 Gap= 0.260 Goal= None Shift= 0.000 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=5.52D-06 DE=-1.19D-09 OVMax= 5.09D-06 Cycle 5 Pass 1 IDiag 1: E=-0.999302689698693 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.999302689698693 IErMin= 3 ErrMin= 3.17D-08 ErrMax= 3.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-14 BMatP= 4.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01-0.956D-01 0.108D+01 Coeff: 0.115D-01-0.956D-01 0.108D+01 Gap= 0.260 Goal= None Shift= 0.000 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.91D-09 MaxDP=1.39D-07 DE=-3.82D-11 OVMax= 1.26D-07 SCF Done: E(UCAM-B3LYP) = -0.999302689699 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.3423 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.444561116415D-01 PE=-2.392048552903D+00 EE= 3.697754312520D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:01:28 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 0.12499911D+02 **** Warning!!: The largest beta MO coefficient is 0.12499911D+02 Leave Link 801 at Tue Feb 23 10:01:28 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 13 was old state 14 New state 14 was old state 13 Excitation Energies [eV] at current iteration: Root 1 : 0.174756595949010 Root 2 : 7.636843844558460 Root 3 : 10.915841353335040 Root 4 : 11.951820311904100 Root 5 : 12.567898292994040 Root 6 : 13.810238971894680 Root 7 : 13.810238971902280 Root 8 : 13.938322934837460 Root 9 : 15.337767571284100 Root 10 : 15.978839857794260 Root 11 : 15.978839857801160 Root 12 : 17.590330996512830 Root 13 : 18.272124084592640 Root 14 : 18.272124085951930 Root 15 : 19.466481460922130 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.001085658625153 Root 2 not converged, maximum delta is 0.001737011467097 Root 3 has converged. Root 4 not converged, maximum delta is 0.003065888803200 Root 5 not converged, maximum delta is 0.001572110324719 Root 6 not converged, maximum delta is 0.003109032862599 Root 7 not converged, maximum delta is 0.003109032862599 Root 8 not converged, maximum delta is 0.002181661219255 Root 9 not converged, maximum delta is 0.003808821252643 Root 10 not converged, maximum delta is 0.001819359131669 Root 11 not converged, maximum delta is 0.001819359131547 Root 12 not converged, maximum delta is 0.002134320684309 Root 13 not converged, maximum delta is 0.496363474331816 Root 14 not converged, maximum delta is 0.496377293579499 Root 15 not converged, maximum delta is 0.001064252739717 Excitation Energies [eV] at current iteration: Root 1 : 0.174463662031105 Change is -0.000292933917905 Root 2 : 7.636485688833498 Change is -0.000358155724962 Root 3 : 10.915654454955580 Change is -0.000186898379461 Root 4 : 11.951128330754350 Change is -0.000691981149750 Root 5 : 12.567534430001770 Change is -0.000363862992265 Root 6 : 13.809853798709650 Change is -0.000385173185031 Root 7 : 13.809853798717270 Change is -0.000385173185019 Root 8 : 13.937652427410060 Change is -0.000670507427393 Root 9 : 15.336033750918670 Change is -0.001733820365434 Root 10 : 15.978421107346380 Change is -0.000418750447878 Root 11 : 15.978421107353370 Change is -0.000418750447787 Root 12 : 17.587966955412150 Change is -0.002364041100679 Root 13 : 18.271811278603360 Change is -0.000312805989283 Root 14 : 18.271811281506880 Change is -0.000312804445045 Root 15 : 19.466283000487190 Change is -0.000198460434938 Iteration 3 Dimension 44 NMult 30 NNew 14 CISAX will form 14 AO SS matrices at one time. NMat= 14 NSing= 14 JSym2X= 0. DSYEVD-2 returned Info= 89 IAlg= 4 N= 44 NDim= 44 NE2= 338729 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 0.002752876432570 Root 7 not converged, maximum delta is 0.002752876432566 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.001216889567704 Root 11 not converged, maximum delta is 0.001216889567701 Root 12 has converged. Root 13 not converged, maximum delta is 0.170928973082556 Root 14 not converged, maximum delta is 0.170931294607069 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.174462571841151 Change is -0.000001090189954 Root 2 : 7.636481324548645 Change is -0.000004364284854 Root 3 : 10.915654282763950 Change is -0.000000172191631 Root 4 : 11.951122900996830 Change is -0.000005429757514 Root 5 : 12.567533843092230 Change is -0.000000586909544 Root 6 : 13.809852285020150 Change is -0.000001513689505 Root 7 : 13.809852285027780 Change is -0.000001513689487 Root 8 : 13.937645661751770 Change is -0.000006765658295 Root 9 : 15.335988018845380 Change is -0.000045732073288 Root 10 : 15.978420448554030 Change is -0.000000658792356 Root 11 : 15.978420448560910 Change is -0.000000658792461 Root 12 : 17.587963231590780 Change is -0.000003723821372 Root 13 : 18.271810616001310 Change is -0.000000662602046 Root 14 : 18.271810616386920 Change is -0.000000665119967 Root 15 : 19.466282663031230 Change is -0.000000337455957 Iteration 4 Dimension 46 NMult 44 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. 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 : 0.174462571841137 Change is -0.000000000000013 Root 2 : 7.636481324548612 Change is -0.000000000000033 Root 3 : 10.915654282763950 Change is 0.000000000000003 Root 4 : 11.951122900996820 Change is -0.000000000000012 Root 5 : 12.567533843092220 Change is -0.000000000000008 Root 6 : 13.809852285020140 Change is -0.000000000000009 Root 7 : 13.809852285027770 Change is -0.000000000000003 Root 8 : 13.937645661751830 Change is 0.000000000000057 Root 9 : 15.335988018845400 Change is 0.000000000000015 Root 10 : 15.978420448554010 Change is -0.000000000000015 Root 11 : 15.978420448560900 Change is -0.000000000000006 Root 12 : 17.587963231590790 Change is 0.000000000000015 Root 13 : 18.271810615420750 Change is -0.000000000580556 Root 14 : 18.271810615626510 Change is -0.000000000760403 Root 15 : 19.466282663028710 Change is -0.000000000002517 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 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= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 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= 6 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= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 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= 1.000 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= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 11 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= 12 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= 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= 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 2.6330 6.9325 1.2970 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.5114 0.2616 0.0893 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.2681 -0.6966 0.0000 2.0935 0.8195 11 0.6966 1.2681 0.0000 2.0935 0.8195 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 -0.3246 0.1054 0.2503 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.0372 0.0014 0.0018 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5515 0.3030 0.0000 0.3960 0.4496 11 -0.3030 -0.5515 0.0000 0.3960 0.4496 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 -0.5439 -0.9901 0.0000 11 0.9901 -0.5439 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.1454 -0.8588 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 -1.1656 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 -0.8782 -0.8782 -0.6856 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 0.1337 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 -0.9901 0.5439 11 0.0000 0.0000 0.0000 0.0000 -0.5439 -0.9901 12 0.1923 0.1923 -2.2622 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 -1.4317 0.2425 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 10 487.7883 -487.7884 0.0000 0.0000 11 -487.7884 487.7883 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 -0.8547 0.8547 0.5698 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.0191 -0.0191 -0.0127 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.6994 -0.2111 0.0000 0.9105 0.6070 11 -0.2111 -0.6994 0.0000 0.9105 0.6070 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 0.1745 eV 7106.64 nm f=0.0000 =2.000 1A -> 2A 0.69874 1A -> 4A -0.10494 1B -> 2B -0.69874 1B -> 4B 0.10494 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.992891307876 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 7.6365 eV 162.36 nm f=1.2970 =0.000 1A -> 2A 0.67937 1A -> 4A 0.19390 1B -> 2B 0.67937 1B -> 4B 0.19390 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.9157 eV 113.58 nm f=0.0000 =2.000 1A -> 3A 0.70584 1B -> 3B -0.70584 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.9511 eV 103.74 nm f=0.0000 =2.000 1A -> 2A -0.10665 1A -> 4A -0.69713 1B -> 2B 0.10665 1B -> 4B 0.69713 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.5675 eV 98.65 nm f=0.0000 =0.000 1A -> 3A 0.70603 1B -> 3B 0.70603 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.8099 eV 89.78 nm f=0.0000 =2.000 1A -> 5A 0.14226 1A -> 6A -0.69226 1B -> 5B 0.69226 1B -> 6B -0.14225 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8099 eV 89.78 nm f=0.0000 =2.000 1A -> 5A -0.69226 1A -> 6A -0.14226 1B -> 5B 0.14225 1B -> 6B 0.69226 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 13.9376 eV 88.96 nm f=0.0893 =0.000 1A -> 2A 0.19331 1A -> 4A -0.67994 1B -> 2B 0.19331 1B -> 4B -0.67994 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 15.3360 eV 80.85 nm f=0.0000 =2.000 1A -> 7A -0.70538 1B -> 7B 0.70538 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.9784 eV 77.59 nm f=0.8195 =0.000 1A -> 5A -0.38484 1A -> 6A 0.59321 1B -> 5B 0.59321 1B -> 6B -0.38483 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 15.9784 eV 77.59 nm f=0.8195 =0.000 1A -> 5A 0.59321 1A -> 6A 0.38484 1B -> 5B 0.38483 1B -> 6B 0.59321 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 17.5880 eV 70.49 nm f=0.0000 =0.000 1A -> 7A -0.70598 1B -> 7B -0.70598 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 18.2718 eV 67.86 nm f=0.0000 =2.000 1A -> 8A -0.24328 1A -> 9A 0.66341 1B -> 8B -0.66341 1B -> 9B 0.24329 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 18.2718 eV 67.86 nm f=0.0000 =2.000 1A -> 8A -0.66342 1A -> 9A -0.24328 1B -> 8B 0.24329 1B -> 9B 0.66341 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 19.4663 eV 63.69 nm f=0.0000 =0.000 1A -> 8A -0.67109 1A -> 9A -0.22271 1B -> 8B -0.22271 1B -> 9B -0.67109 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:01:36 2021, MaxMem= 33554432 cpu: 7.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 29 3.684966 Leave Link 108 at Tue Feb 23 10:01:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 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 Feb 23 10:01:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2713729275 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:01:36 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= 1.46D-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 Feb 23 10:01:36 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:01:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:01:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.788470126511185 Leave Link 401 at Tue Feb 23 10:01:37 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14338442. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.993239271210270 DIIS: error= 1.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.993239271210270 IErMin= 1 ErrMin= 1.26D-03 ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-05 BMatP= 3.83D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.800 Goal= None Shift= 0.000 Gap= 1.800 Goal= None Shift= 0.000 GapD= 1.800 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.24D-05 MaxDP=1.21D-03 OVMax= 3.15D-03 Cycle 2 Pass 0 IDiag 1: E=-0.993255465317469 Delta-E= -0.000016194107 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.993255465317469 IErMin= 2 ErrMin= 6.18D-05 ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 3.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-01 0.105D+01 Coeff: -0.451D-01 0.105D+01 Gap= 0.251 Goal= None Shift= 0.000 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=1.68D-04 DE=-1.62D-05 OVMax= 2.70D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.993254395635547 Delta-E= 0.000001069682 Rises=F Damp=F DIIS: error= 5.69D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.993254395635547 IErMin= 1 ErrMin= 5.69D-06 ErrMax= 5.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.251 Goal= None Shift= 0.000 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=1.68D-04 DE= 1.07D-06 OVMax= 2.49D-05 Cycle 4 Pass 1 IDiag 1: E=-0.993254396677121 Delta-E= -0.000000001042 Rises=F Damp=F DIIS: error= 7.85D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.993254396677121 IErMin= 2 ErrMin= 7.85D-07 ErrMax= 7.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D+00 0.116D+01 Coeff: -0.164D+00 0.116D+01 Gap= 0.251 Goal= None Shift= 0.000 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=5.25D-06 DE=-1.04D-09 OVMax= 4.72D-06 Cycle 5 Pass 1 IDiag 1: E=-0.993254396710277 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 3.19D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.993254396710277 IErMin= 3 ErrMin= 3.19D-08 ErrMax= 3.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-14 BMatP= 3.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.966D-02-0.897D-01 0.108D+01 Coeff: 0.966D-02-0.897D-01 0.108D+01 Gap= 0.251 Goal= None Shift= 0.000 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=6.49D-09 MaxDP=1.52D-07 DE=-3.32D-11 OVMax= 1.40D-07 SCF Done: E(UCAM-B3LYP) = -0.993254396710 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.3372 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.427847668612D-01 PE=-2.371283039645D+00 EE= 3.638709485915D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:01:38 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 0.12495557D+02 **** Warning!!: The largest beta MO coefficient is 0.12495557D+02 Leave Link 801 at Tue Feb 23 10:01:38 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -0.033409953133200 Root 2 : 7.546048804342353 Root 3 : 10.883217931290050 Root 4 : 11.857706655830950 Root 5 : 12.522344396185480 Root 6 : 13.807331252055630 Root 7 : 13.807331252063610 Root 8 : 13.819783589036400 Root 9 : 15.039700370121060 Root 10 : 15.938606257354230 Root 11 : 15.938606257363320 Root 12 : 17.318392456314000 Root 13 : 18.066543291734500 Root 14 : 18.066543315667030 Root 15 : 19.273918776062710 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 not converged, maximum delta is 0.001007249928497 Root 2 not converged, maximum delta is 0.001643106448200 Root 3 has converged. Root 4 not converged, maximum delta is 0.003098030241543 Root 5 not converged, maximum delta is 0.002127741661458 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.002436357021160 Root 9 not converged, maximum delta is 0.003002003340187 Root 10 not converged, maximum delta is 0.001498736540088 Root 11 not converged, maximum delta is 0.001498736540129 Root 12 not converged, maximum delta is 0.002049756784041 Root 13 not converged, maximum delta is 0.128669200569720 Root 14 not converged, maximum delta is 0.128668650924222 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.033646357482802 Change is -0.000236404349603 Root 2 : 7.545731159682052 Change is -0.000317644660302 Root 3 : 10.883034243695260 Change is -0.000183687594790 Root 4 : 11.856929277183830 Change is -0.000777378647123 Root 5 : 12.521900932671540 Change is -0.000443463513931 Root 6 : 13.806960300151430 Change is -0.000370951904199 Root 7 : 13.806960300159400 Change is -0.000370951904217 Root 8 : 13.819217839311190 Change is -0.000565749725212 Root 9 : 15.038063403981310 Change is -0.001636966139746 Root 10 : 15.938251522737660 Change is -0.000354734616572 Root 11 : 15.938251522746740 Change is -0.000354734616578 Root 12 : 17.316488783160610 Change is -0.001903673153387 Root 13 : 18.066270257747270 Change is -0.000273033987235 Root 14 : 18.066270257786830 Change is -0.000273057880193 Root 15 : 19.273758099925760 Change is -0.000160676136950 Iteration 3 Dimension 41 NMult 30 NNew 11 CISAX will form 11 AO SS matrices at one time. NMat= 11 NSing= 11 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 0.001803295103596 Root 11 not converged, maximum delta is 0.001803295103596 Root 12 has converged. Root 13 not converged, maximum delta is 0.310292608522027 Root 14 not converged, maximum delta is 0.310291509908004 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.033647027206714 Change is -0.000000669723912 Root 2 : 7.545728297553893 Change is -0.000002862128158 Root 3 : 10.883033873244990 Change is -0.000000370450267 Root 4 : 11.856923503560580 Change is -0.000005773623249 Root 5 : 12.521900176648500 Change is -0.000000756023041 Root 6 : 13.806960300151470 Change is 0.000000000000036 Root 7 : 13.806960300159390 Change is -0.000000000000006 Root 8 : 13.819211535264840 Change is -0.000006304046347 Root 9 : 15.038055166839960 Change is -0.000008237141355 Root 10 : 15.938251047005600 Change is -0.000000475732054 Root 11 : 15.938251047014720 Change is -0.000000475732024 Root 12 : 17.316484663711670 Change is -0.000004119448936 Root 13 : 18.066269672151830 Change is -0.000000585595440 Root 14 : 18.066269672211440 Change is -0.000000585575398 Root 15 : 19.273758099925710 Change is -0.000000000000042 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2.000 S2= 2.000 ExtSpn: IState= 2 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= 3 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= 4 X2= 1.000 Y2= 0.000 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= 5 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= 6 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= 7 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= 2.000 S2= 2.000 ExtSpn: IState= 8 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= 9 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= 2.000 S2= 2.000 ExtSpn: IState= 10 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= 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= 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=-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= 2.000 S2= 2.000 ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 2.6927 7.2508 1.3404 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.5077 0.2577 0.0873 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.4272 -0.2555 0.0000 2.1023 0.8209 11 0.2555 1.4272 0.0000 2.1023 0.8209 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 -0.3151 0.0993 0.2387 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.0487 0.0024 0.0031 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.6173 0.1105 0.0000 0.3932 0.4476 11 -0.1105 -0.6173 0.0000 0.3932 0.4476 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 -0.2036 -1.1373 0.0000 11 1.1373 -0.2036 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.1512 -0.8930 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 -1.1613 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 -0.8800 -0.8800 -0.6826 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 0.1795 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 -1.1373 0.2036 11 0.0000 0.0000 0.0000 0.0000 -0.2036 -1.1373 12 0.1758 0.1758 -2.2919 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 -1.4445 0.2446 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 10 205.5237 -205.5237 0.0000 0.0000 11 -205.5237 205.5237 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 -0.8486 0.8486 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 0.0247 -0.0247 -0.0165 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.8810 -0.0282 0.0000 0.9092 0.6062 11 -0.0282 -0.8810 0.0000 0.9092 0.6062 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 -0.0336 eV -36848.48 nm f=-0.0000 =2.000 1A -> 2A 0.69915 1A -> 4A -0.10227 1B -> 2B -0.69915 1B -> 4B 0.10227 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.994490902262 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 7.5457 eV 164.31 nm f=1.3404 =0.000 1A -> 2A 0.67905 1A -> 4A 0.19500 1B -> 2B 0.67905 1B -> 4B 0.19500 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.8830 eV 113.92 nm f=0.0000 =2.000 1A -> 3A 0.70591 1B -> 3B -0.70591 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.8569 eV 104.57 nm f=0.0000 =2.000 1A -> 2A -0.10393 1A -> 4A -0.69757 1B -> 2B 0.10393 1B -> 4B 0.69757 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.5219 eV 99.01 nm f=0.0000 =0.000 1A -> 3A 0.70602 1B -> 3B 0.70602 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.8070 eV 89.80 nm f=0.0000 =2.000 1A -> 5A -0.13820 1A -> 6A -0.69310 1B -> 5B 0.69310 1B -> 6B 0.13817 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8070 eV 89.80 nm f=0.0000 =2.000 1A -> 5A -0.69310 1A -> 6A 0.13820 1B -> 5B -0.13817 1B -> 6B 0.69310 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 13.8192 eV 89.72 nm f=0.0873 =0.000 1A -> 2A 0.19441 1A -> 4A -0.67962 1B -> 2B 0.19441 1B -> 4B -0.67962 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 15.0381 eV 82.45 nm f=0.0000 =2.000 1A -> 7A -0.70549 1B -> 7B 0.70549 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.9383 eV 77.79 nm f=0.8209 =0.000 1A -> 6A 0.70530 1B -> 5B 0.70530 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 15.9383 eV 77.79 nm f=0.8209 =0.000 1A -> 5A 0.70530 1B -> 6B 0.70530 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 17.3165 eV 71.60 nm f=0.0000 =0.000 1A -> 7A -0.70598 1B -> 7B -0.70598 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 18.0663 eV 68.63 nm f=0.0000 =2.000 1A -> 8A 0.58296 1A -> 9A 0.39934 1B -> 8B -0.58296 1B -> 9B -0.39934 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 18.0663 eV 68.63 nm f=0.0000 =2.000 1A -> 8A 0.39934 1A -> 9A -0.58296 1B -> 8B -0.39934 1B -> 9B 0.58296 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 19.2738 eV 64.33 nm f=0.0000 =0.000 1A -> 8A 0.41404 1A -> 9A -0.57318 1B -> 8B 0.41405 1B -> 9B -0.57318 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:01:45 2021, MaxMem= 33554432 cpu: 7.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 30 3.779452 Leave Link 108 at Tue Feb 23 10:01:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.000000( 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 Feb 23 10:01:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2645886043 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:01:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.50D-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 Feb 23 10:01:46 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:01:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:01:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.784615581338396 Leave Link 401 at Tue Feb 23 10:01:46 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14338442. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.987434333917664 DIIS: error= 1.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.987434333917664 IErMin= 1 ErrMin= 1.18D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 3.35D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.811 Goal= None Shift= 0.000 Gap= 1.811 Goal= None Shift= 0.000 GapD= 1.811 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.21D-05 MaxDP=1.18D-03 OVMax= 2.99D-03 Cycle 2 Pass 0 IDiag 1: E=-0.987448806443101 Delta-E= -0.000014472525 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.987448806443101 IErMin= 2 ErrMin= 5.79D-05 ErrMax= 5.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 3.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-01 0.105D+01 Coeff: -0.460D-01 0.105D+01 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=7.61D-06 MaxDP=1.65D-04 DE=-1.45D-05 OVMax= 2.62D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.987447389015627 Delta-E= 0.000001417427 Rises=F Damp=F DIIS: error= 5.69D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.987447389015627 IErMin= 1 ErrMin= 5.69D-06 ErrMax= 5.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=7.61D-06 MaxDP=1.65D-04 DE= 1.42D-06 OVMax= 2.28D-05 Cycle 4 Pass 1 IDiag 1: E=-0.987447389893525 Delta-E= -0.000000000878 Rises=F Damp=F DIIS: error= 7.47D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.987447389893525 IErMin= 2 ErrMin= 7.47D-07 ErrMax= 7.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D+00 0.116D+01 Coeff: -0.158D+00 0.116D+01 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=4.85D-06 DE=-8.78D-10 OVMax= 4.30D-06 Cycle 5 Pass 1 IDiag 1: E=-0.987447389921737 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 2.72D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.987447389921737 IErMin= 3 ErrMin= 2.72D-08 ErrMax= 2.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-14 BMatP= 3.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.968D-02-0.947D-01 0.109D+01 Coeff: 0.968D-02-0.947D-01 0.109D+01 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=7.00D-09 MaxDP=1.60D-07 DE=-2.82D-11 OVMax= 1.47D-07 SCF Done: E(UCAM-B3LYP) = -0.987447389922 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.3316 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.415760696432D-01 PE=-2.351817708977D+00 EE= 3.582056451172D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:01:47 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 0.12489715D+02 **** Warning!!: The largest beta MO coefficient is 0.12489715D+02 Leave Link 801 at Tue Feb 23 10:01:47 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 6 was old state 8 New state 7 was old state 6 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : -0.229513108654258 Root 2 : 7.462461009586445 Root 3 : 10.852160252738130 Root 4 : 11.769689161608190 Root 5 : 12.479916779508130 Root 6 : 13.710668524110130 Root 7 : 13.810296972594610 Root 8 : 13.810296972604470 Root 9 : 14.759940147909530 Root 10 : 15.904820086709700 Root 11 : 15.904820086718620 Root 12 : 17.061805288729870 Root 13 : 17.869492044228160 Root 14 : 17.869492045441790 Root 15 : 19.089148542721200 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001544549868752 Root 3 not converged, maximum delta is 0.001384554226692 Root 4 not converged, maximum delta is 0.003059770935401 Root 5 not converged, maximum delta is 0.002668088237951 Root 6 not converged, maximum delta is 0.002755681438305 Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.002755614102091 Root 10 not converged, maximum delta is 0.001724815101892 Root 11 not converged, maximum delta is 0.001724815101839 Root 12 not converged, maximum delta is 0.002860385305319 New state 13 was old state 14 Root 13 not converged, maximum delta is 0.490769730885255 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.490776958633756 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.229687592181781 Change is -0.000174483527523 Root 2 : 7.462214149197791 Change is -0.000246860388654 Root 3 : 10.851878143882160 Change is -0.000282108855969 Root 4 : 11.768926373737190 Change is -0.000762787871003 Root 5 : 12.479312754245490 Change is -0.000604025262645 Root 6 : 13.710079934738250 Change is -0.000588589371885 Root 7 : 13.809931354719130 Change is -0.000365617875479 Root 8 : 13.809931354729000 Change is -0.000365617875467 Root 9 : 14.758290382988390 Change is -0.001649764921140 Root 10 : 15.904494834258780 Change is -0.000325252450917 Root 11 : 15.904494834267730 Change is -0.000325252450887 Root 12 : 17.059877209669760 Change is -0.001928079060110 Root 13 : 17.869273582955120 Change is -0.000218462486666 Root 14 : 17.869273589909870 Change is -0.000218454318290 Root 15 : 19.089008639430160 Change is -0.000139903291037 Iteration 3 Dimension 41 NMult 30 NNew 11 CISAX will form 11 AO SS matrices at one time. NMat= 11 NSing= 11 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.186729599027081 Root 14 not converged, maximum delta is 0.186730003823605 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.229687815743460 Change is -0.000000223561678 Root 2 : 7.462212687020955 Change is -0.000001462176836 Root 3 : 10.851876862538980 Change is -0.000001281343182 Root 4 : 11.768919637428530 Change is -0.000006736308659 Root 5 : 12.479312036559460 Change is -0.000000717686025 Root 6 : 13.710074017687950 Change is -0.000005917050298 Root 7 : 13.809931318359680 Change is -0.000000036359453 Root 8 : 13.809931318369540 Change is -0.000000036359465 Root 9 : 14.758279917181110 Change is -0.000010465807284 Root 10 : 15.904494390372180 Change is -0.000000443886606 Root 11 : 15.904494390381180 Change is -0.000000443886552 Root 12 : 17.059872136490260 Change is -0.000005073179506 Root 13 : 17.869273164949930 Change is -0.000000418005198 Root 14 : 17.869273164975400 Change is -0.000000424934464 Root 15 : 19.089008637832690 Change is -0.000000001597470 Iteration 4 Dimension 42 NMult 41 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 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. New state 13 was old state 14 Root 13 not converged, maximum delta is 0.009074221868585 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.009073668697192 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.229687815743484 Change is -0.000000000000024 Root 2 : 7.462212687020930 Change is -0.000000000000024 Root 3 : 10.851876862538970 Change is -0.000000000000012 Root 4 : 11.768919637428550 Change is 0.000000000000018 Root 5 : 12.479312036559430 Change is -0.000000000000036 Root 6 : 13.710074017687980 Change is 0.000000000000030 Root 7 : 13.809931318359620 Change is -0.000000000000060 Root 8 : 13.809931318369480 Change is -0.000000000000060 Root 9 : 14.758279917181070 Change is -0.000000000000036 Root 10 : 15.904494390372140 Change is -0.000000000000036 Root 11 : 15.904494390381050 Change is -0.000000000000127 Root 12 : 17.059872136490230 Change is -0.000000000000024 Root 13 : 17.869273164598530 Change is -0.000000000376873 Root 14 : 17.869273164949920 Change is -0.000000000000006 Root 15 : 19.089008635845010 Change is -0.000000001987677 Convergence on energies, max DE= 1.99D-09. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 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= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 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= 6 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= 7 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= 8 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= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 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= 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= 4.00D-15 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= 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= 2.000 S2= 2.000 ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-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 2.7525 7.5761 1.3851 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.5053 0.2554 0.0858 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.3800 -0.4535 0.0000 2.1101 0.8222 11 0.4535 1.3800 0.0000 2.1101 0.8222 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 -0.3058 0.0935 0.2273 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0594 0.0035 0.0047 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5938 0.1952 0.0000 0.3907 0.4456 11 -0.1952 -0.5938 0.0000 0.3907 0.4456 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 -0.3688 -1.1221 0.0000 11 1.1221 -0.3688 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.1570 -0.9272 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 -1.1557 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 -0.8813 -0.8813 -0.6768 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2246 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 -1.1221 0.3688 11 0.0000 0.0000 0.0000 0.0000 -0.3688 -1.1221 12 0.1580 0.1580 -2.3220 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 -1.4577 0.2468 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 10 359.8926 -359.8927 0.0000 0.0000 11 -359.8927 359.8926 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 -0.8416 0.8416 0.5611 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0300 -0.0300 -0.0200 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.8195 -0.0885 0.0000 0.9080 0.6053 11 -0.0885 -0.8195 0.0000 0.9080 0.6053 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 -0.2297 eV -5397.94 nm f=-0.0000 =2.000 1A -> 2A 0.69953 1B -> 2B -0.69953 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.995888262202 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 7.4622 eV 166.15 nm f=1.3851 =0.000 1A -> 2A 0.67874 1A -> 4A 0.19608 1B -> 2B 0.67874 1B -> 4B 0.19608 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.8519 eV 114.25 nm f=0.0000 =2.000 1A -> 3A 0.70596 1B -> 3B -0.70596 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.7689 eV 105.35 nm f=0.0000 =2.000 1A -> 2A -0.10140 1A -> 4A -0.69796 1B -> 2B 0.10140 1B -> 4B 0.69796 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.4793 eV 99.35 nm f=0.0000 =0.000 1A -> 3A 0.70601 1B -> 3B 0.70601 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.7101 eV 90.43 nm f=0.0858 =0.000 1A -> 2A 0.19550 1A -> 4A -0.67931 1B -> 2B 0.19550 1B -> 4B -0.67931 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8099 eV 89.78 nm f=0.0000 =2.000 1A -> 5A -0.55166 1A -> 6A -0.44178 1B -> 5B -0.40962 1B -> 6B 0.57595 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.8099 eV 89.78 nm f=0.0000 =2.000 1A -> 5A 0.44178 1A -> 6A -0.55166 1B -> 5B 0.57595 1B -> 6B 0.40962 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.7583 eV 84.01 nm f=0.0000 =2.000 1A -> 7A -0.70560 1B -> 7B 0.70560 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.9045 eV 77.96 nm f=0.8222 =0.000 1A -> 5A 0.64235 1A -> 6A 0.29560 1B -> 5B -0.53687 1B -> 6B 0.46018 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 15.9045 eV 77.96 nm f=0.8222 =0.000 1A -> 5A -0.29560 1A -> 6A 0.64235 1B -> 5B 0.46018 1B -> 6B 0.53687 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 17.0599 eV 72.68 nm f=0.0000 =0.000 1A -> 7A -0.70598 1B -> 7B -0.70598 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 17.8693 eV 69.38 nm f=0.0000 =2.000 1A -> 8A 0.13620 1A -> 9A -0.69338 1B -> 8B 0.58745 1B -> 9B 0.39272 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 17.8693 eV 69.38 nm f=0.0000 =2.000 1A -> 8A 0.69338 1A -> 9A 0.13620 1B -> 8B 0.39272 1B -> 9B -0.58745 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 19.0890 eV 64.95 nm f=0.0000 =0.000 1A -> 8A 0.26317 1A -> 9A -0.65628 1B -> 8B -0.65075 1B -> 9B -0.27657 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:01:55 2021, MaxMem= 33554432 cpu: 7.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 31 3.873939 Leave Link 108 at Tue Feb 23 10:01:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.050000( 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 Feb 23 10:01:55 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 0.2581352237 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:01:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.54D-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 Feb 23 10:01:55 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:01:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:01:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.780930647815395 Leave Link 401 at Tue Feb 23 10:01:56 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=14338442. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.981863336442625 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.981863336442625 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 2.95D-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= 1.811 Goal= None Shift= 0.000 Gap= 1.811 Goal= None Shift= 0.000 GapD= 1.811 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.21D-05 MaxDP=1.16D-03 OVMax= 2.84D-03 Cycle 2 Pass 0 IDiag 1: E=-0.981876299328737 Delta-E= -0.000012962886 Rises=F Damp=F DIIS: error= 5.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.981876299328737 IErMin= 2 ErrMin= 5.40D-05 ErrMax= 5.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 2.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-01 0.105D+01 Coeff: -0.467D-01 0.105D+01 Gap= 0.235 Goal= None Shift= 0.000 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=7.62D-06 MaxDP=1.63D-04 DE=-1.30D-05 OVMax= 2.53D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.981875103312421 Delta-E= 0.000001196016 Rises=F Damp=F DIIS: error= 5.18D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.981875103312421 IErMin= 1 ErrMin= 5.18D-06 ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 1.47D-09 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=7.62D-06 MaxDP=1.63D-04 DE= 1.20D-06 OVMax= 2.03D-05 Cycle 4 Pass 1 IDiag 1: E=-0.981875104021925 Delta-E= -0.000000000710 Rises=F Damp=F DIIS: error= 6.79D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.981875104021925 IErMin= 2 ErrMin= 6.79D-07 ErrMax= 6.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D+00 0.113D+01 Coeff: -0.127D+00 0.113D+01 Gap= 0.235 Goal= None Shift= 0.000 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=4.30D-06 DE=-7.10D-10 OVMax= 3.72D-06 Cycle 5 Pass 1 IDiag 1: E=-0.981875104044676 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 3.59D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.981875104044676 IErMin= 3 ErrMin= 3.59D-08 ErrMax= 3.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-14 BMatP= 2.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.829D-02-0.115D+00 0.111D+01 Coeff: 0.829D-02-0.115D+00 0.111D+01 Gap= 0.235 Goal= None Shift= 0.000 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=2.60D-07 DE=-2.28D-11 OVMax= 2.31D-07 Cycle 6 Pass 1 IDiag 1: E=-0.981875104045023 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.56D-10 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.981875104045023 IErMin= 4 ErrMin= 4.56D-10 ErrMax= 4.56D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-17 BMatP= 9.86D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-03 0.764D-02-0.764D-01 0.107D+01 Coeff: -0.526D-03 0.764D-02-0.764D-01 0.107D+01 Gap= 0.235 Goal= None Shift= 0.000 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=3.87D-11 MaxDP=6.43D-10 DE=-3.48D-13 OVMax= 9.35D-10 SCF Done: E(UCAM-B3LYP) = -0.981875104045 A.U. after 6 cycles NFock= 6 Conv=0.39D-10 -V/T= 2.3255 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.407845406865D-01 PE=-2.333563731531D+00 EE= 3.527688630974D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:01:57 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 0.12480939D+02 **** Warning!!: The largest beta MO coefficient is 0.12480939D+02 Leave Link 801 at Tue Feb 23 10:01:57 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 13 was old state 14 New state 14 was old state 13 Excitation Energies [eV] at current iteration: Root 1 : -0.414282700154026 Root 2 : 7.385733792607278 Root 3 : 10.821602068570130 Root 4 : 11.687469948611250 Root 5 : 12.439631739049990 Root 6 : 13.610117261515190 Root 7 : 13.818693740968640 Root 8 : 13.818693740976680 Root 9 : 14.498869085089250 Root 10 : 15.877205428413960 Root 11 : 15.877205428419780 Root 12 : 16.820575166133550 Root 13 : 17.680807659976580 Root 14 : 17.680807815906180 Root 15 : 18.911988566847240 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001440957631575 Root 3 not converged, maximum delta is 0.001753243576568 Root 4 not converged, maximum delta is 0.003006234323354 Root 5 not converged, maximum delta is 0.003068245032135 Root 6 not converged, maximum delta is 0.002989712726614 Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.002821776637351 Root 10 not converged, maximum delta is 0.001696561117943 Root 11 not converged, maximum delta is 0.001696561117941 Root 12 not converged, maximum delta is 0.003979855497942 Root 13 not converged, maximum delta is 0.072790015232586 Root 14 not converged, maximum delta is 0.072793720509649 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.414431135034168 Change is -0.000148434880142 Root 2 : 7.385521814365958 Change is -0.000211978241319 Root 3 : 10.821214825705560 Change is -0.000387242864569 Root 4 : 11.686650056550720 Change is -0.000819892060531 Root 5 : 12.438913739894400 Change is -0.000717999155588 Root 6 : 13.609505813624270 Change is -0.000611447890926 Root 7 : 13.818352310896950 Change is -0.000341430071695 Root 8 : 13.818352310905010 Change is -0.000341430071671 Root 9 : 14.497260672790930 Change is -0.001608412298317 Root 10 : 15.876898700032350 Change is -0.000306728381614 Root 11 : 15.876898700038170 Change is -0.000306728381608 Root 12 : 16.818324218524150 Change is -0.002250947609391 Root 13 : 17.680620372027300 Change is -0.000187287949280 Root 14 : 17.680620378020430 Change is -0.000187437885757 Root 15 : 18.911871761429100 Change is -0.000116805418147 Iteration 3 Dimension 41 NMult 30 NNew 11 CISAX will form 11 AO SS matrices at one time. NMat= 11 NSing= 11 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 0.001560968123144 Root 11 not converged, maximum delta is 0.001560968123143 Root 12 has converged. Root 13 not converged, maximum delta is 0.153428563496701 Root 14 not converged, maximum delta is 0.153427286218378 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.414431278923590 Change is -0.000000143889421 Root 2 : 7.385520739369914 Change is -0.000001074996044 Root 3 : 10.821213640080170 Change is -0.000001185625391 Root 4 : 11.686642015246300 Change is -0.000008041304418 Root 5 : 12.438913253061390 Change is -0.000000486833014 Root 6 : 13.609499758594350 Change is -0.000006055029911 Root 7 : 13.818352306337360 Change is -0.000000004559587 Root 8 : 13.818352306345370 Change is -0.000000004559647 Root 9 : 14.497250492520070 Change is -0.000010180270861 Root 10 : 15.876898265022360 Change is -0.000000435009988 Root 11 : 15.876898265028170 Change is -0.000000435009994 Root 12 : 16.818318607064740 Change is -0.000005611459417 Root 13 : 17.680620230225500 Change is -0.000000141801804 Root 14 : 17.680620230382530 Change is -0.000000147637896 Root 15 : 18.911871755478360 Change is -0.000000005950735 Iteration 4 Dimension 42 NMult 41 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 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.001028097896562 Root 11 not converged, maximum delta is 0.001028097896569 Root 12 has converged. New state 13 was old state 14 Root 13 not converged, maximum delta is 0.003730857540867 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.003728744006842 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.414431278923544 Change is 0.000000000000045 Root 2 : 7.385520739369927 Change is 0.000000000000012 Root 3 : 10.821213640080200 Change is 0.000000000000030 Root 4 : 11.686642015246280 Change is -0.000000000000024 Root 5 : 12.438913253061400 Change is 0.000000000000012 Root 6 : 13.609499758594340 Change is -0.000000000000012 Root 7 : 13.818352306337310 Change is -0.000000000000048 Root 8 : 13.818352306345400 Change is 0.000000000000036 Root 9 : 14.497250492520090 Change is 0.000000000000018 Root 10 : 15.876898265022380 Change is 0.000000000000018 Root 11 : 15.876898265028180 Change is 0.000000000000006 Root 12 : 16.818318607064810 Change is 0.000000000000073 Root 13 : 17.680620229997870 Change is -0.000000000384667 Root 14 : 17.680620230225440 Change is -0.000000000000054 Root 15 : 18.911871755368080 Change is -0.000000000110281 Convergence on energies, max DE= 3.85D-10. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 2.000 S2= 2.000 ExtSpn: IState= 4 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= 5 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= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 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= 8 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= 9 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= 10 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= 11 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= 12 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= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.89D-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 2.8122 7.9085 1.4310 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.5045 0.2545 0.0849 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.3436 -0.5582 0.0000 2.1169 0.8234 11 0.5582 1.3436 0.0000 2.1169 0.8234 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 -0.2966 0.0880 0.2161 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0694 0.0048 0.0064 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5755 0.2391 0.0000 0.3883 0.4437 11 -0.2391 -0.5755 0.0000 0.3883 0.4437 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 -0.4631 -1.1147 0.0000 11 1.1147 -0.4631 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.1628 -0.9614 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 -1.1489 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 -0.8821 -0.8821 -0.6680 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2690 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 -1.1147 0.4631 11 0.0000 0.0000 0.0000 0.0000 -0.4631 -1.1147 12 0.1391 0.1391 -2.3526 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 -1.4711 0.2491 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 10 440.0396 -440.0396 0.0000 0.0000 11 -440.0396 440.0396 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 -0.8340 0.8340 0.5560 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0350 -0.0350 -0.0234 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.7732 -0.1335 0.0000 0.9067 0.6045 11 -0.1335 -0.7732 0.0000 0.9067 0.6045 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 -0.4144 eV -2991.67 nm f=-0.0000 =2.000 1A -> 2A 0.69987 1B -> 2B -0.69987 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.997105173969 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 7.3855 eV 167.87 nm f=1.4310 =0.000 1A -> 2A 0.67842 1A -> 4A 0.19716 1B -> 2B 0.67842 1B -> 4B 0.19716 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.8212 eV 114.58 nm f=0.0000 =2.000 1A -> 3A 0.70598 1B -> 3B -0.70598 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.6866 eV 106.09 nm f=0.0000 =2.000 1A -> 4A -0.69833 1B -> 4B 0.69833 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.4389 eV 99.67 nm f=0.0000 =0.000 1A -> 3A 0.70600 1B -> 3B 0.70600 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.6095 eV 91.10 nm f=0.0849 =0.000 1A -> 2A 0.19658 1A -> 4A -0.67900 1B -> 2B 0.19658 1B -> 4B -0.67900 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8184 eV 89.72 nm f=0.0000 =2.000 1A -> 5A -0.67739 1A -> 6A 0.20166 1B -> 5B -0.17880 1B -> 6B 0.68378 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.8184 eV 89.72 nm f=0.0000 =2.000 1A -> 5A -0.20166 1A -> 6A -0.67739 1B -> 5B 0.68378 1B -> 6B 0.17880 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.4973 eV 85.52 nm f=0.0000 =2.000 1A -> 7A -0.70570 1B -> 7B 0.70570 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.8769 eV 78.09 nm f=0.8234 =0.000 1A -> 5A 0.55808 1A -> 6A -0.43421 1B -> 5B -0.41523 1B -> 6B 0.57235 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 15.8769 eV 78.09 nm f=0.8234 =0.000 1A -> 5A 0.43421 1A -> 6A 0.55808 1B -> 5B 0.57235 1B -> 6B 0.41523 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 16.8183 eV 73.72 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 17.6806 eV 70.12 nm f=0.0000 =2.000 1A -> 8A -0.59494 1A -> 9A 0.38130 1B -> 8B 0.69285 1B -> 9B 0.13894 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 17.6806 eV 70.12 nm f=0.0000 =2.000 1A -> 8A 0.38130 1A -> 9A 0.59494 1B -> 8B 0.13893 1B -> 9B -0.69285 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 18.9119 eV 65.56 nm f=0.0000 =0.000 1A -> 8A -0.59559 1A -> 9A 0.38110 1B -> 8B -0.69318 1B -> 9B -0.13953 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:02:05 2021, MaxMem= 33554432 cpu: 7.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 32 3.968425 Leave Link 108 at Tue Feb 23 10:02:05 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 2.100000( 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 Feb 23 10:02:05 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 0.2519891469 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:02:05 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= 1.58D-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 Feb 23 10:02:05 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:02:05 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:02:05 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.777409969188413 Leave Link 401 at Tue Feb 23 10:02:05 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=14338386. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.976519617264628 DIIS: error= 1.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.976519617264628 IErMin= 1 ErrMin= 1.04D-03 ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 2.61D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.801 Goal= None Shift= 0.000 Gap= 1.801 Goal= None Shift= 0.000 GapD= 1.801 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.19D-05 MaxDP=1.14D-03 OVMax= 2.71D-03 Cycle 2 Pass 0 IDiag 1: E=-0.976531246983536 Delta-E= -0.000011629719 Rises=F Damp=F DIIS: error= 5.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.976531246983536 IErMin= 2 ErrMin= 5.02D-05 ErrMax= 5.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-08 BMatP= 2.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.105D+01 Coeff: -0.472D-01 0.105D+01 Gap= 0.228 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=1.61D-04 DE=-1.16D-05 OVMax= 2.44D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.976530625057003 Delta-E= 0.000000621927 Rises=F Damp=F DIIS: error= 7.93D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.976530625057003 IErMin= 1 ErrMin= 7.93D-06 ErrMax= 7.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.228 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=1.61D-04 DE= 6.22D-07 OVMax= 1.76D-05 Cycle 4 Pass 1 IDiag 1: E=-0.976530625659574 Delta-E= -0.000000000603 Rises=F Damp=F DIIS: error= 6.08D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.976530625659574 IErMin= 2 ErrMin= 6.08D-07 ErrMax= 6.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-01 0.106D+01 Coeff: -0.612D-01 0.106D+01 Gap= 0.228 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=3.64D-06 DE=-6.03D-10 OVMax= 3.03D-06 Cycle 5 Pass 1 IDiag 1: E=-0.976530625676918 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 6.35D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.976530625676918 IErMin= 3 ErrMin= 6.35D-08 ErrMax= 6.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-13 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-02-0.166D+00 0.116D+01 Coeff: 0.567D-02-0.166D+00 0.116D+01 Gap= 0.228 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=4.56D-07 DE=-1.73D-11 OVMax= 3.86D-07 Cycle 6 Pass 1 IDiag 1: E=-0.976530625677589 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.01D-10 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.976530625677589 IErMin= 4 ErrMin= 5.01D-10 ErrMax= 5.01D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-18 BMatP= 2.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.606D-02-0.447D-01 0.104D+01 Coeff: -0.193D-03 0.606D-02-0.447D-01 0.104D+01 Gap= 0.228 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=9.53D-11 MaxDP=1.28D-09 DE=-6.71D-13 OVMax= 7.43D-10 SCF Done: E(UCAM-B3LYP) = -0.976530625678 A.U. after 6 cycles NFock= 6 Conv=0.95D-10 -V/T= 2.3190 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.403684937030D-01 PE=-2.316438794149D+00 EE= 3.475505278209D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:02:07 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 0.12468426D+02 **** Warning!!: The largest beta MO coefficient is 0.12468426D+02 Leave Link 801 at Tue Feb 23 10:02:07 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 13 was old state 14 New state 14 was old state 13 Excitation Energies [eV] at current iteration: Root 1 : -0.588480277295150 Root 2 : 7.315431678106877 Root 3 : 10.790525765547370 Root 4 : 11.610434290229610 Root 5 : 12.400592146101340 Root 6 : 13.517468119935770 Root 7 : 13.832110480177640 Root 8 : 13.832110480187860 Root 9 : 14.256713229684790 Root 10 : 15.855354539710210 Root 11 : 15.855354539718800 Root 12 : 16.593476921886630 Root 13 : 17.500320074854880 Root 14 : 17.500320205943650 Root 15 : 18.742319403506970 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001340101258268 Root 3 not converged, maximum delta is 0.001984977247686 Root 4 not converged, maximum delta is 0.002956728910310 Root 5 not converged, maximum delta is 0.003247435583476 Root 6 not converged, maximum delta is 0.003216053631328 Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.003516118220017 Root 10 not converged, maximum delta is 0.001040420056937 Root 11 not converged, maximum delta is 0.001040420056755 Root 12 not converged, maximum delta is 0.004867996709314 Root 13 not converged, maximum delta is 0.141804475850952 Root 14 not converged, maximum delta is 0.141803677753777 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.588604711238512 Change is -0.000124433943363 Root 2 : 7.315249629400720 Change is -0.000182048706157 Root 3 : 10.789967037491330 Change is -0.000558728056041 Root 4 : 11.609679129368430 Change is -0.000755160861189 Root 5 : 12.399793024902330 Change is -0.000799121199015 Root 6 : 13.516833950317920 Change is -0.000634169617852 Root 7 : 13.831804825806900 Change is -0.000305654370741 Root 8 : 13.831804825817150 Change is -0.000305654370711 Root 9 : 14.254864097212430 Change is -0.001849132472359 Root 10 : 15.855215414912770 Change is -0.000139124797431 Root 11 : 15.855215414921400 Change is -0.000139124797395 Root 12 : 16.590967003580370 Change is -0.002509918306253 Root 13 : 17.500143554424820 Change is -0.000176520430060 Root 14 : 17.500143554606470 Change is -0.000176651337184 Root 15 : 18.742223192143460 Change is -0.000096211363512 Iteration 3 Dimension 41 NMult 30 NNew 11 CISAX will form 11 AO SS matrices at one time. NMat= 11 NSing= 11 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.058483747695790 Root 14 not converged, maximum delta is 0.058484346018904 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.588604964698112 Change is -0.000000253459600 Root 2 : 7.315248802784862 Change is -0.000000826615857 Root 3 : 10.789965988095040 Change is -0.000001049396290 Root 4 : 11.609669985076500 Change is -0.000009144291925 Root 5 : 12.399792688624980 Change is -0.000000336277344 Root 6 : 13.516827592093790 Change is -0.000006358224128 Root 7 : 13.831804825261150 Change is -0.000000000545750 Root 8 : 13.831804825271360 Change is -0.000000000545787 Root 9 : 14.254854814832430 Change is -0.000009282379999 Root 10 : 15.855215150404720 Change is -0.000000264508050 Root 11 : 15.855215150413310 Change is -0.000000264508093 Root 12 : 16.590961419078600 Change is -0.000005584501777 Root 13 : 17.500143385951830 Change is -0.000000168472987 Root 14 : 17.500143385975710 Change is -0.000000168630759 Root 15 : 18.742223192139650 Change is -0.000000000003813 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 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= 3 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= 2.000 S2= 2.000 ExtSpn: IState= 4 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= 2.000 S2= 2.000 ExtSpn: IState= 5 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= 6 X2= 1.000 Y2= 0.000 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= 7 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= 8 X2= 1.000 Y2= 0.000 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= 9 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= 2.000 S2= 2.000 ExtSpn: IState= 10 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= 11 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= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 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= 2.000 S2= 2.000 ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 2.8719 8.2480 1.4782 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.5051 0.2551 0.0845 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.3430 -0.5650 0.0000 2.1229 0.8246 11 0.5650 1.3430 0.0000 2.1229 0.8246 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 -0.2876 0.0827 0.2051 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0788 0.0062 0.0083 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5728 0.2410 0.0000 0.3862 0.4419 11 -0.2410 -0.5728 0.0000 0.3862 0.4419 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 -0.4781 -1.1366 0.0000 11 1.1366 -0.4781 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.1686 -0.9957 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 -1.1411 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 -0.8824 -0.8824 -0.6564 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.3129 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 -1.1366 0.4781 11 0.0000 0.0000 0.0000 0.0000 -0.4781 -1.1366 12 0.1192 0.1192 -2.3834 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 -1.4849 0.2514 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 10 454.1112 -454.1112 0.0000 0.0000 11 -454.1112 454.1112 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 -0.8258 0.8258 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 0.0398 -0.0398 -0.0265 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.7693 -0.1361 0.0000 0.9054 0.6036 11 -0.1361 -0.7693 0.0000 0.9054 0.6036 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 -0.5886 eV -2106.41 nm f=-0.0000 =2.000 1A -> 2A 0.70018 1B -> 2B -0.70018 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.998161461056 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 7.3152 eV 169.49 nm f=1.4782 =0.000 1A -> 2A 0.67810 1A -> 4A -0.19826 1B -> 2B 0.67810 1B -> 4B -0.19826 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.7900 eV 114.91 nm f=0.0000 =2.000 1A -> 3A 0.70596 1B -> 3B -0.70596 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.6097 eV 106.79 nm f=0.0000 =2.000 1A -> 4A 0.69866 1B -> 4B -0.69866 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.3998 eV 99.99 nm f=0.0000 =0.000 1A -> 3A 0.70600 1B -> 3B 0.70600 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.5168 eV 91.73 nm f=0.0845 =0.000 1A -> 2A 0.19766 1A -> 4A 0.67868 1B -> 2B 0.19766 1B -> 4B 0.67868 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8318 eV 89.64 nm f=0.0000 =2.000 1A -> 6A -0.70665 1B -> 6B 0.70665 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.8318 eV 89.64 nm f=0.0000 =2.000 1A -> 5A -0.70665 1B -> 5B 0.70665 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.2549 eV 86.98 nm f=0.0000 =2.000 1A -> 7A -0.70577 1B -> 7B 0.70577 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.8552 eV 78.20 nm f=0.8246 =0.000 1A -> 5A -0.27339 1A -> 6A 0.65211 1B -> 5B -0.27339 1B -> 6B 0.65211 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 15.8552 eV 78.20 nm f=0.8246 =0.000 1A -> 5A 0.65211 1A -> 6A 0.27339 1B -> 5B 0.65211 1B -> 6B 0.27339 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 16.5910 eV 74.73 nm f=0.0000 =0.000 1A -> 7A -0.70600 1B -> 7B -0.70600 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 17.5001 eV 70.85 nm f=0.0000 =2.000 1A -> 8A 0.54200 1A -> 9A 0.45342 1B -> 8B -0.45342 1B -> 9B -0.54200 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 17.5001 eV 70.85 nm f=0.0000 =2.000 1A -> 8A -0.45342 1A -> 9A 0.54200 1B -> 8B -0.54200 1B -> 9B 0.45342 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 18.7422 eV 66.15 nm f=0.0000 =0.000 1A -> 8A -0.44640 1A -> 9A 0.54836 1B -> 8B 0.54836 1B -> 9B -0.44640 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:02:14 2021, MaxMem= 33554432 cpu: 7.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 33 4.062911 Leave Link 108 at Tue Feb 23 10:02:14 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 Feb 23 10:02:14 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:02:14 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 Feb 23 10:02:14 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:02:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:02:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.774047971995800 Leave Link 401 at Tue Feb 23 10:02:15 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=14338386. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.971396376939170 DIIS: error= 9.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.971396376939170 IErMin= 1 ErrMin= 9.78D-04 ErrMax= 9.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 2.31D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.782 Goal= None Shift= 0.000 Gap= 1.782 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=1.12D-03 OVMax= 2.58D-03 Cycle 2 Pass 0 IDiag 1: E=-0.971406818416092 Delta-E= -0.000010441477 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.971406818416092 IErMin= 2 ErrMin= 4.64D-05 ErrMax= 4.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-08 BMatP= 2.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-01 0.105D+01 Coeff: -0.476D-01 0.105D+01 Gap= 0.221 Goal= None Shift= 0.000 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=7.52D-06 MaxDP=1.60D-04 DE=-1.04D-05 OVMax= 2.35D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.971406699952465 Delta-E= 0.000000118464 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.971406699952465 IErMin= 1 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 4.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.221 Goal= None Shift= 0.000 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=7.52D-06 MaxDP=1.60D-04 DE= 1.18D-07 OVMax= 1.53D-05 Cycle 4 Pass 1 IDiag 1: E=-0.971406700484803 Delta-E= -0.000000000532 Rises=F Damp=F DIIS: error= 5.28D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.971406700484803 IErMin= 2 ErrMin= 5.28D-07 ErrMax= 5.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 4.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-01 0.104D+01 Coeff: -0.401D-01 0.104D+01 Gap= 0.221 Goal= None Shift= 0.000 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=3.15D-06 DE=-5.32D-10 OVMax= 2.53D-06 Cycle 5 Pass 1 IDiag 1: E=-0.971406700497934 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 6.56D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.971406700497934 IErMin= 3 ErrMin= 6.56D-08 ErrMax= 6.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-02-0.179D+00 0.117D+01 Coeff: 0.480D-02-0.179D+00 0.117D+01 Gap= 0.221 Goal= None Shift= 0.000 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=4.60D-07 DE=-1.31D-11 OVMax= 3.75D-07 Cycle 6 Pass 1 IDiag 1: E=-0.971406700498603 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.96D-10 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.971406700498603 IErMin= 4 ErrMin= 6.96D-10 ErrMax= 6.96D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-17 BMatP= 2.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-03 0.761D-02-0.544D-01 0.105D+01 Coeff: -0.190D-03 0.761D-02-0.544D-01 0.105D+01 Gap= 0.221 Goal= None Shift= 0.000 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.75D-10 MaxDP=2.28D-09 DE=-6.69D-13 OVMax= 1.88D-09 SCF Done: E(UCAM-B3LYP) = -0.971406700499 A.U. after 6 cycles NFock= 6 Conv=0.18D-09 -V/T= 2.3122 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.402894389014D-01 PE=-2.300366205025D+00 EE= 3.425411313971D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:02:16 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 0.12452121D+02 **** Warning!!: The largest beta MO coefficient is 0.12452121D+02 Leave Link 801 at Tue Feb 23 10:02:16 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -0.752784232408434 Root 2 : 7.251160610258349 Root 3 : 10.757729142019320 Root 4 : 11.538387859695760 Root 5 : 12.362071037053040 Root 6 : 13.432127901996100 Root 7 : 13.850108609404670 Root 8 : 13.850108609414880 Root 9 : 14.032549697700980 Root 10 : 15.839333693319070 Root 11 : 15.839333693328000 Root 12 : 16.379030766636530 Root 13 : 17.327861340032180 Root 14 : 17.327861340332370 Root 15 : 18.580017845053110 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001242189199408 Root 3 not converged, maximum delta is 0.002005483172903 Root 4 not converged, maximum delta is 0.002908378630250 Root 5 not converged, maximum delta is 0.003188698770770 Root 6 not converged, maximum delta is 0.003431702772865 Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.003930587792401 Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.005361385252964 Root 13 not converged, maximum delta is 0.396294395774943 Root 14 not converged, maximum delta is 0.396295783852561 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.752889770869070 Change is -0.000105538460635 Root 2 : 7.251004017835186 Change is -0.000156592423163 Root 3 : 10.757102853681910 Change is -0.000626288337405 Root 4 : 11.537638435085220 Change is -0.000749424610545 Root 5 : 12.361163004144670 Change is -0.000908032908375 Root 6 : 13.431472684951330 Change is -0.000655217044771 Root 7 : 13.849848424654180 Change is -0.000260184750490 Root 8 : 13.849848424664390 Change is -0.000260184750484 Root 9 : 14.030410547896800 Change is -0.002139149804180 Root 10 : 15.839175174529850 Change is -0.000158518789220 Root 11 : 15.839175174538800 Change is -0.000158518789196 Root 12 : 16.376152642656910 Change is -0.002878123979615 Root 13 : 17.327677157090720 Change is -0.000184182941459 Root 14 : 17.327677157473350 Change is -0.000184182859026 Root 15 : 18.579940792151430 Change is -0.000077052901683 Iteration 3 Dimension 39 NMult 30 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 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.001838309498317 Root 11 not converged, maximum delta is 0.001838309498317 Root 12 has converged. Root 13 not converged, maximum delta is 0.470265102405810 Root 14 not converged, maximum delta is 0.470264448685593 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.752890005359582 Change is -0.000000234490513 Root 2 : 7.251003358394379 Change is -0.000000659440807 Root 3 : 10.757101788829220 Change is -0.000001064852691 Root 4 : 11.537628303109280 Change is -0.000010131975938 Root 5 : 12.361162514814530 Change is -0.000000489330140 Root 6 : 13.431465806385720 Change is -0.000006878565606 Root 7 : 13.849848424654170 Change is -0.000000000000006 Root 8 : 13.849848424664390 Change is 0.000000000000000 Root 9 : 14.030402196005120 Change is -0.000008351891672 Root 10 : 15.839175174529910 Change is 0.000000000000066 Root 11 : 15.839175174538800 Change is -0.000000000000006 Root 12 : 16.376147168904680 Change is -0.000005473752233 Root 13 : 17.327676907260740 Change is -0.000000249829986 Root 14 : 17.327676907262030 Change is -0.000000250211312 Root 15 : 18.579940791973820 Change is -0.000000000177615 Iteration 4 Dimension 41 NMult 39 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 0.001735730615996 Root 8 not converged, maximum delta is 0.001735730615991 Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.033137089380344 Root 14 not converged, maximum delta is 0.033137046708022 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.752890005359567 Change is 0.000000000000015 Root 2 : 7.251003358394336 Change is -0.000000000000042 Root 3 : 10.757101788829220 Change is -0.000000000000006 Root 4 : 11.537628303109280 Change is 0.000000000000000 Root 5 : 12.361162514814530 Change is 0.000000000000006 Root 6 : 13.431465806385720 Change is -0.000000000000006 Root 7 : 13.849848418703490 Change is -0.000000005950675 Root 8 : 13.849848418713640 Change is -0.000000005950748 Root 9 : 14.030402196005120 Change is 0.000000000000000 Root 10 : 15.839174836121560 Change is -0.000000338408359 Root 11 : 15.839174836130490 Change is -0.000000338408310 Root 12 : 16.376147168904660 Change is -0.000000000000024 Root 13 : 17.327676907260650 Change is -0.000000000000085 Root 14 : 17.327676907261960 Change is -0.000000000000079 Root 15 : 18.579940791973820 Change is 0.000000000000000 Iteration 5 Dimension 43 NMult 41 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.001430380858785 Root 8 not converged, maximum delta is 0.001430380858779 Root 9 has converged. Root 10 not converged, maximum delta is 0.001186597463928 Root 11 not converged, maximum delta is 0.001186597463924 Root 12 has converged. Root 13 not converged, maximum delta is 0.001261491485130 Root 14 not converged, maximum delta is 0.001261489870341 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.752890005359609 Change is -0.000000000000042 Root 2 : 7.251003358394343 Change is 0.000000000000006 Root 3 : 10.757101788829220 Change is 0.000000000000006 Root 4 : 11.537628303109300 Change is 0.000000000000018 Root 5 : 12.361162514814520 Change is -0.000000000000012 Root 6 : 13.431465806385670 Change is -0.000000000000048 Root 7 : 13.849847782954570 Change is -0.000000635748926 Root 8 : 13.849847782964850 Change is -0.000000635748793 Root 9 : 14.030402196005100 Change is -0.000000000000024 Root 10 : 15.839174836116720 Change is -0.000000000004834 Root 11 : 15.839174836125680 Change is -0.000000000004810 Root 12 : 16.376147168904670 Change is 0.000000000000012 Root 13 : 17.327676907260680 Change is 0.000000000000030 Root 14 : 17.327676907261970 Change is 0.000000000000012 Root 15 : 18.579940791973840 Change is 0.000000000000024 Convergence on energies, max DE= 6.36D-07. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.89D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 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= 6 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= 7 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= 2.000 S2= 2.000 ExtSpn: IState= 8 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= 9 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= 10 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= 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= 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= 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= 1.000 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= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 2.9317 8.5948 1.5268 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.5070 0.2571 0.0846 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.1741 -0.8658 0.0000 2.1281 0.8258 11 0.8658 1.1741 0.0000 2.1281 0.8258 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 -0.2787 0.0777 0.1943 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0876 0.0077 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 -0.4989 0.3679 0.0000 0.3842 0.4401 11 -0.3679 -0.4989 0.0000 0.3842 0.4401 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 -0.7473 -1.0135 0.0000 11 1.0135 -0.7473 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.1744 -1.0299 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 -1.1323 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 -0.8818 -0.8818 -0.6426 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.3561 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 -1.0135 0.7473 11 0.0000 0.0000 0.0000 0.0000 -0.7473 -1.0135 12 0.0988 0.0988 -2.4146 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 -1.4990 0.2539 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 10 620.4922 -620.4923 0.0000 0.0000 11 -620.4923 620.4922 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 -0.8170 0.8170 0.5447 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0444 -0.0444 -0.0296 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5857 -0.3185 0.0000 0.9042 0.6028 11 -0.3185 -0.5857 0.0000 0.9042 0.6028 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 -0.7529 eV -1646.78 nm f=-0.0000 =2.000 1A -> 2A 0.70046 1B -> 2B -0.70046 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.999074900294 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 7.2510 eV 170.99 nm f=1.5268 =0.000 1A -> 2A 0.67777 1A -> 4A -0.19937 1B -> 2B 0.67777 1B -> 4B -0.19937 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.7571 eV 115.26 nm f=0.0000 =2.000 1A -> 3A 0.70587 1B -> 3B -0.70587 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.5376 eV 107.46 nm f=0.0000 =2.000 1A -> 4A 0.69896 1B -> 4B -0.69896 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.3612 eV 100.30 nm f=0.0000 =0.000 1A -> 3A 0.70601 1B -> 3B 0.70601 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.4315 eV 92.31 nm f=0.0846 =0.000 1A -> 2A 0.19875 1A -> 4A 0.67835 1B -> 2B 0.19875 1B -> 4B 0.67835 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8498 eV 89.52 nm f=0.0000 =2.000 1A -> 6A -0.70341 1B -> 5B 0.68728 1B -> 6B -0.16491 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.8498 eV 89.52 nm f=0.0000 =2.000 1A -> 5A -0.70341 1B -> 5B 0.16491 1B -> 6B 0.68728 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.0304 eV 88.37 nm f=0.0000 =2.000 1A -> 7A -0.70579 1B -> 7B 0.70579 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.8392 eV 78.28 nm f=0.8258 =0.000 1A -> 5A -0.41647 1A -> 6A 0.57144 1B -> 5B 0.40379 1B -> 6B -0.58047 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 15.8392 eV 78.28 nm f=0.8258 =0.000 1A -> 5A 0.57144 1A -> 6A 0.41647 1B -> 5B 0.58047 1B -> 6B 0.40379 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 16.3761 eV 75.71 nm f=0.0000 =0.000 1A -> 7A -0.70602 1B -> 7B -0.70602 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 17.3277 eV 71.55 nm f=0.0000 =2.000 1A -> 8A -0.37242 1A -> 9A -0.60056 1B -> 8B 0.68029 1B -> 9B -0.19125 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 17.3277 eV 71.55 nm f=0.0000 =2.000 1A -> 8A -0.60056 1A -> 9A 0.37242 1B -> 8B -0.19125 1B -> 9B -0.68029 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 18.5799 eV 66.73 nm f=0.0000 =0.000 1A -> 8A -0.65705 1A -> 9A -0.26126 1B -> 8B -0.43324 1B -> 9B 0.55882 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:02:24 2021, MaxMem= 33554432 cpu: 8.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 34 4.157397 Leave Link 108 at Tue Feb 23 10:02:24 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 2.200000( 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 Feb 23 10:02:24 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 0.2405350948 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:02:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.66D-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 Feb 23 10:02:25 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:02:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:02:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.770838875392587 Leave Link 401 at Tue Feb 23 10:02:25 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=14338358. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.966486432051185 DIIS: error= 9.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.966486432051185 IErMin= 1 ErrMin= 9.18D-04 ErrMax= 9.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 2.03D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.18D-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=4.98D-05 MaxDP=1.10D-03 OVMax= 2.46D-03 Cycle 2 Pass 0 IDiag 1: E=-0.966495807401800 Delta-E= -0.000009375351 Rises=F Damp=F DIIS: error= 4.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.966495807401800 IErMin= 2 ErrMin= 4.27D-05 ErrMax= 4.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-08 BMatP= 2.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-01 0.105D+01 Coeff: -0.480D-01 0.105D+01 Gap= 0.214 Goal= None Shift= 0.000 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=1.58D-04 DE=-9.38D-06 OVMax= 2.26D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.966495843388120 Delta-E= -0.000000035986 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.966495843388120 IErMin= 1 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-09 BMatP= 3.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=1.58D-04 DE=-3.60D-08 OVMax= 1.32D-05 Cycle 4 Pass 1 IDiag 1: E=-0.966495843799293 Delta-E= -0.000000000411 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.966495843799293 IErMin= 2 ErrMin= 3.98D-07 ErrMax= 3.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 3.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-01 0.104D+01 Coeff: -0.358D-01 0.104D+01 Gap= 0.214 Goal= None Shift= 0.000 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.64D-06 DE=-4.11D-10 OVMax= 2.13D-06 Cycle 5 Pass 1 IDiag 1: E=-0.966495843809118 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.50D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.966495843809118 IErMin= 3 ErrMin= 5.50D-08 ErrMax= 5.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-02-0.172D+00 0.117D+01 Coeff: 0.421D-02-0.172D+00 0.117D+01 Gap= 0.214 Goal= None Shift= 0.000 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=3.96D-07 DE=-9.83D-12 OVMax= 3.20D-07 Cycle 6 Pass 1 IDiag 1: E=-0.966495843809681 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.11D-10 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.966495843809681 IErMin= 4 ErrMin= 8.11D-10 ErrMax= 8.11D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-17 BMatP= 1.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-03 0.981D-02-0.757D-01 0.107D+01 Coeff: -0.218D-03 0.981D-02-0.757D-01 0.107D+01 Gap= 0.214 Goal= None Shift= 0.000 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.54D-10 MaxDP=4.45D-09 DE=-5.63D-13 OVMax= 3.67D-09 SCF Done: E(UCAM-B3LYP) = -0.966495843810 A.U. after 6 cycles NFock= 6 Conv=0.25D-09 -V/T= 2.3052 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.405119587996D-01 PE=-2.285274709971D+00 EE= 3.377318125485D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:02:26 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 0.12432632D+02 **** Warning!!: The largest beta MO coefficient is 0.12432632D+02 Leave Link 801 at Tue Feb 23 10:02:27 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 7 was old state 9 New state 8 was old state 7 New state 9 was old state 8 Excitation Energies [eV] at current iteration: Root 1 : -0.907827958796807 Root 2 : 7.192537535155751 Root 3 : 10.722408653789790 Root 4 : 11.470939158414950 Root 5 : 12.323382005561010 Root 6 : 13.353571798227140 Root 7 : 13.825346006327900 Root 8 : 13.872235099484190 Root 9 : 13.872235099494310 Root 10 : 15.828596892252570 Root 11 : 15.828596892260040 Root 12 : 16.175268872307820 Root 13 : 17.163237658231450 Root 14 : 17.163237664476050 Root 15 : 18.424947788477240 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001147016990078 Root 3 not converged, maximum delta is 0.001837824159667 Root 4 not converged, maximum delta is 0.002853480497088 Root 5 not converged, maximum delta is 0.002915301482936 Root 6 not converged, maximum delta is 0.003633210855761 Root 7 not converged, maximum delta is 0.004026792951222 Root 8 not converged, maximum delta is 0.001380334818006 Root 9 not converged, maximum delta is 0.001380334818006 Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.005435257493084 Root 13 not converged, maximum delta is 0.367150068099916 Root 14 not converged, maximum delta is 0.367154679304567 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.907920574422417 Change is -0.000092615625610 Root 2 : 7.192402477529027 Change is -0.000135057626724 Root 3 : 10.721782137985160 Change is -0.000626515804630 Root 4 : 11.470197867517590 Change is -0.000741290897363 Root 5 : 12.322506188576170 Change is -0.000875816984837 Root 6 : 13.352899017831390 Change is -0.000672780395756 Root 7 : 13.822936882939830 Change is -0.002409123388074 Root 8 : 13.872011709693420 Change is -0.000223389790769 Root 9 : 13.872011709703510 Change is -0.000223389790793 Root 10 : 15.828467281144850 Change is -0.000129611107719 Root 11 : 15.828467281152290 Change is -0.000129611107756 Root 12 : 16.171965665192910 Change is -0.003303207114911 Root 13 : 17.163032074878970 Change is -0.000205583352483 Root 14 : 17.163032076597440 Change is -0.000205587878608 Root 15 : 18.424875707904740 Change is -0.000072080572506 Iteration 3 Dimension 41 NMult 30 NNew 11 CISAX will form 11 AO SS matrices at one time. NMat= 11 NSing= 11 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 0.001583243606815 Root 9 not converged, maximum delta is 0.001583243606823 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.324071681578039 Root 14 not converged, maximum delta is 0.324070343447544 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.907920793906566 Change is -0.000000219484149 Root 2 : 7.192401936518872 Change is -0.000000541010155 Root 3 : 10.721780965209360 Change is -0.000001172775800 Root 4 : 11.470186764072980 Change is -0.000011103444603 Root 5 : 12.322505442638210 Change is -0.000000745937965 Root 6 : 13.352891417255480 Change is -0.000007600575906 Root 7 : 13.822927846373840 Change is -0.000009036565983 Root 8 : 13.872011325631710 Change is -0.000000384061719 Root 9 : 13.872011325641820 Change is -0.000000384061695 Root 10 : 15.828467281118440 Change is -0.000000000026410 Root 11 : 15.828467281125940 Change is -0.000000000026344 Root 12 : 16.171957837528780 Change is -0.000007827664132 Root 13 : 17.163031754541230 Change is -0.000000320337735 Root 14 : 17.163031754675760 Change is -0.000000321921688 Root 15 : 18.424875707784040 Change is -0.000000000120704 Iteration 4 Dimension 42 NMult 41 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 0.009102920694901 Root 9 not converged, maximum delta is 0.009102920694891 Root 10 has converged. Root 11 has converged. Root 12 has converged. New state 13 was old state 14 Root 13 not converged, maximum delta is 0.001979101683971 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.001980808298076 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.907920793906617 Change is -0.000000000000051 Root 2 : 7.192401936518836 Change is -0.000000000000036 Root 3 : 10.721780965209320 Change is -0.000000000000036 Root 4 : 11.470186764072980 Change is -0.000000000000006 Root 5 : 12.322505442638200 Change is -0.000000000000012 Root 6 : 13.352891417255530 Change is 0.000000000000048 Root 7 : 13.822927846373820 Change is -0.000000000000024 Root 8 : 13.872011325631710 Change is 0.000000000000000 Root 9 : 13.872011325641860 Change is 0.000000000000036 Root 10 : 15.828467281118390 Change is -0.000000000000054 Root 11 : 15.828467281125880 Change is -0.000000000000066 Root 12 : 16.171957837528790 Change is 0.000000000000012 Root 13 : 17.163031754340970 Change is -0.000000000334789 Root 14 : 17.163031754541270 Change is 0.000000000000030 Root 15 : 18.424875707696330 Change is -0.000000000087702 Convergence on energies, max DE= 3.35D-10. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 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= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.67D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 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= 5 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= 6 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= 7 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= 2.000 S2= 2.000 ExtSpn: IState= 8 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= 9 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= 10 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= 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= 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=-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= 1.000 Y2= 0.000 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= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-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 2.9915 8.9489 1.5769 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.5103 0.2604 0.0852 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.4393 -0.2468 0.0000 2.1324 0.8269 11 0.2468 1.4393 0.0000 2.1324 0.8269 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 -0.2700 0.0729 0.1839 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0959 0.0092 0.0125 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.6095 0.1045 0.0000 0.3825 0.4383 11 -0.1045 -0.6095 0.0000 0.3825 0.4383 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 -0.2173 -1.2670 0.0000 11 1.2670 -0.2173 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.1802 -1.0642 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 -1.1226 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 -0.8803 -0.8803 -0.6270 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.3987 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 -1.2670 0.2173 11 0.0000 0.0000 0.0000 0.0000 -0.2173 -1.2670 12 0.0781 0.0781 -2.4464 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 -1.5134 0.2563 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 10 221.1485 -221.1485 0.0000 0.0000 11 -221.1485 221.1485 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 -0.8077 0.8077 0.5385 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0489 -0.0489 -0.0326 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.8773 -0.0258 0.0000 0.9031 0.6021 11 -0.0258 -0.8773 0.0000 0.9031 0.6021 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 -0.9079 eV -1365.58 nm f=-0.0000 =2.000 1A -> 2A 0.70072 1B -> 2B -0.70072 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.999861320500 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 7.1924 eV 172.38 nm f=1.5769 =0.000 1A -> 2A 0.67742 1A -> 4A -0.20050 1B -> 2B 0.67742 1B -> 4B -0.20050 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.7218 eV 115.64 nm f=0.0000 =2.000 1A -> 3A 0.70569 1B -> 3B -0.70569 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.4702 eV 108.09 nm f=0.0000 =2.000 1A -> 4A 0.69923 1B -> 4B -0.69923 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.3225 eV 100.62 nm f=0.0000 =0.000 1A -> 3A 0.70603 1B -> 3B 0.70603 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.3529 eV 92.85 nm f=0.0852 =0.000 1A -> 2A 0.19986 1A -> 4A 0.67801 1B -> 2B 0.19986 1B -> 4B 0.67801 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8229 eV 89.69 nm f=0.0000 =2.000 1A -> 7A -0.70573 1B -> 7B 0.70573 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.8720 eV 89.38 nm f=0.0000 =2.000 1A -> 5A -0.39581 1A -> 6A -0.58556 1B -> 6B 0.70185 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 13.8720 eV 89.38 nm f=0.0000 =2.000 1A -> 5A -0.58556 1A -> 6A 0.39581 1B -> 5B 0.70185 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.8285 eV 78.33 nm f=0.8269 =0.000 1A -> 5A 0.19012 1A -> 6A 0.68106 1B -> 5B -0.14318 1B -> 6B 0.69246 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 15.8285 eV 78.33 nm f=0.8269 =0.000 1A -> 5A 0.68106 1A -> 6A -0.19012 1B -> 5B 0.69246 1B -> 6B 0.14318 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 16.1720 eV 76.67 nm f=0.0000 =0.000 1A -> 7A -0.70605 1B -> 7B -0.70605 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 17.1630 eV 72.24 nm f=0.0000 =2.000 1A -> 8A 0.16478 1A -> 9A -0.68719 1B -> 8B -0.10209 1B -> 9B 0.69925 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 17.1630 eV 72.24 nm f=0.0000 =2.000 1A -> 8A 0.68719 1A -> 9A 0.16479 1B -> 8B -0.69925 1B -> 9B -0.10209 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 18.4249 eV 67.29 nm f=0.0000 =0.000 1A -> 8A 0.43149 1A -> 9A -0.56017 1B -> 8B 0.37917 1B -> 9B -0.59683 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:02:34 2021, MaxMem= 33554432 cpu: 7.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 35 4.251884 Leave Link 108 at Tue Feb 23 10:02:34 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 Feb 23 10:02:34 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:02:34 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 Feb 23 10:02:34 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:02:34 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:02:34 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.767776826036499 Leave Link 401 at Tue Feb 23 10:02:34 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14338358. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.961782187099987 DIIS: error= 8.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.961782187099987 IErMin= 1 ErrMin= 8.61D-04 ErrMax= 8.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.79D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.726 Goal= None Shift= 0.000 Gap= 1.726 Goal= None Shift= 0.000 RMSDP=4.81D-05 MaxDP=1.08D-03 OVMax= 2.34D-03 Cycle 2 Pass 0 IDiag 1: E=-0.961790605715155 Delta-E= -0.000008418615 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.961790605715155 IErMin= 2 ErrMin= 3.91D-05 ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-08 BMatP= 1.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.105D+01 Coeff: -0.482D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.25D-06 MaxDP=1.56D-04 DE=-8.42D-06 OVMax= 2.17D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.961790537076702 Delta-E= 0.000000068638 Rises=F Damp=F DIIS: error= 9.72D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.961790537076702 IErMin= 1 ErrMin= 9.72D-06 ErrMax= 9.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.25D-06 MaxDP=1.56D-04 DE= 6.86D-08 OVMax= 1.13D-05 Cycle 4 Pass 1 IDiag 1: E=-0.961790537360376 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.961790537360376 IErMin= 2 ErrMin= 3.24D-07 ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-12 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-01 0.104D+01 Coeff: -0.398D-01 0.104D+01 Gap= 0.208 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.99D-08 MaxDP=2.04D-06 DE=-2.84D-10 OVMax= 1.78D-06 Cycle 5 Pass 1 IDiag 1: E=-0.961790537367497 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.961790537367497 IErMin= 3 ErrMin= 4.05D-08 ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 8.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-02-0.158D+00 0.115D+01 Coeff: 0.405D-02-0.158D+00 0.115D+01 Gap= 0.208 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=3.00D-07 DE=-7.12D-12 OVMax= 2.53D-07 Cycle 6 Pass 1 IDiag 1: E=-0.961790537367919 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.33D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.961790537367919 IErMin= 4 ErrMin= 1.33D-09 ErrMax= 1.33D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-17 BMatP= 1.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-03 0.989D-02-0.887D-01 0.108D+01 Coeff: -0.215D-03 0.989D-02-0.887D-01 0.108D+01 Gap= 0.208 Goal= None Shift= 0.000 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.20D-10 MaxDP=7.53D-09 DE=-4.22D-13 OVMax= 5.92D-09 SCF Done: E(UCAM-B3LYP) = -0.961790537368 A.U. after 6 cycles NFock= 6 Conv=0.32D-09 -V/T= 2.2980 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.410037524388D-01 PE=-2.271098411766D+00 EE= 3.331142514745D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:02:36 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 0.12411056D+02 **** Warning!!: The largest beta MO coefficient is 0.12411056D+02 Leave Link 801 at Tue Feb 23 10:02:36 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 13 was old state 14 New state 14 was old state 13 Excitation Energies [eV] at current iteration: Root 1 : -1.054207011816970 Root 2 : 7.139190669934251 Root 3 : 10.684006866831900 Root 4 : 11.407799464519050 Root 5 : 12.284393657564940 Root 6 : 13.281272902840260 Root 7 : 13.634115006120590 Root 8 : 13.898011540397750 Root 9 : 13.898011540408080 Root 10 : 15.822860562852750 Root 11 : 15.822860562863850 Root 12 : 15.980273247666830 Root 13 : 17.006104180331590 Root 14 : 17.006104278446660 Root 15 : 18.276895959060280 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001055011716380 Root 3 not converged, maximum delta is 0.001540141735485 Root 4 not converged, maximum delta is 0.002790717542784 Root 5 not converged, maximum delta is 0.002496258005597 Root 6 not converged, maximum delta is 0.003417018886997 Root 7 not converged, maximum delta is 0.003826108771755 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.001212096969968 Root 11 not converged, maximum delta is 0.001212096969967 Root 12 not converged, maximum delta is 0.005151969787897 New state 13 was old state 14 Root 13 not converged, maximum delta is 0.223438389075843 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.223443565414073 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.054290471747559 Change is -0.000083459930589 Root 2 : 7.139073677715534 Change is -0.000116992218717 Root 3 : 10.683427673715930 Change is -0.000579193115969 Root 4 : 11.407069581352380 Change is -0.000729883166662 Root 5 : 12.283621348400340 Change is -0.000772309164598 Root 6 : 13.280651911942710 Change is -0.000620990897540 Root 7 : 13.631578256252240 Change is -0.002536749868350 Root 8 : 13.897794469877930 Change is -0.000217070519816 Root 9 : 13.897794469888200 Change is -0.000217070519876 Root 10 : 15.822735581840900 Change is -0.000124981011855 Root 11 : 15.822735581852130 Change is -0.000124981011722 Root 12 : 15.976802786678880 Change is -0.003470460987943 Root 13 : 17.005982314661980 Change is -0.000121963784681 Root 14 : 17.005982317628990 Change is -0.000121862702599 Root 15 : 18.276836341424300 Change is -0.000059617635978 Iteration 3 Dimension 41 NMult 30 NNew 11 CISAX will form 11 AO SS matrices at one time. NMat= 11 NSing= 11 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 0.002356259919240 Root 9 not converged, maximum delta is 0.002356259919242 Root 10 not converged, maximum delta is 0.001141884539487 Root 11 not converged, maximum delta is 0.001141884539488 Root 12 has converged. New state 13 was old state 14 Root 13 not converged, maximum delta is 0.279371433673543 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.279368704747360 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.054290680946195 Change is -0.000000209198636 Root 2 : 7.139073227999030 Change is -0.000000449716505 Root 3 : 10.683426561339410 Change is -0.000001112376516 Root 4 : 11.407057578788960 Change is -0.000012002563421 Root 5 : 12.283620545092570 Change is -0.000000803307767 Root 6 : 13.280643992967160 Change is -0.000007918975558 Root 7 : 13.631568633072310 Change is -0.000009623179922 Root 8 : 13.897794469724200 Change is -0.000000000153736 Root 9 : 13.897794469734520 Change is -0.000000000153676 Root 10 : 15.822735353379630 Change is -0.000000228461266 Root 11 : 15.822735353390830 Change is -0.000000228461302 Root 12 : 15.976793486208720 Change is -0.000009300470164 Root 13 : 17.005982130828770 Change is -0.000000186800226 Root 14 : 17.005982130955250 Change is -0.000000183706729 Root 15 : 18.276836337212730 Change is -0.000000004211572 Iteration 4 Dimension 44 NMult 41 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 0.001439461824454 Root 9 not converged, maximum delta is 0.001439461824467 Root 10 has converged. Root 11 has converged. Root 12 has converged. New state 13 was old state 14 Root 13 not converged, maximum delta is 0.008028546255534 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.008030650986312 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.054290680946131 Change is 0.000000000000063 Root 2 : 7.139073227998981 Change is -0.000000000000048 Root 3 : 10.683426561339460 Change is 0.000000000000042 Root 4 : 11.407057578789000 Change is 0.000000000000042 Root 5 : 12.283620545092590 Change is 0.000000000000018 Root 6 : 13.280643992967160 Change is 0.000000000000006 Root 7 : 13.631568633072330 Change is 0.000000000000012 Root 8 : 13.897794190405600 Change is -0.000000279318601 Root 9 : 13.897794190415890 Change is -0.000000279318637 Root 10 : 15.822735353379590 Change is -0.000000000000042 Root 11 : 15.822735353390790 Change is -0.000000000000036 Root 12 : 15.976793486208760 Change is 0.000000000000036 Root 13 : 17.005982130647040 Change is -0.000000000308216 Root 14 : 17.005982130828780 Change is 0.000000000000018 Root 15 : 18.276836336177090 Change is -0.000000001035647 Convergence on energies, max DE= 2.79D-07. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.89D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 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= 2.000 S2= 2.000 ExtSpn: IState= 4 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= 2.000 S2= 2.000 ExtSpn: IState= 5 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= 6 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= 7 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= 8 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= 2.000 S2= 2.000 ExtSpn: IState= 9 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= 10 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= 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= 0.000 S2= 0.000 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=-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= 8.88D-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= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.0513 9.3103 1.6284 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.5149 0.2651 0.0863 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.4215 -0.3394 0.0000 2.1359 0.8280 11 0.3394 1.4215 0.0000 2.1359 0.8280 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 -0.2615 0.0684 0.1738 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1036 0.0107 0.0147 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.6003 0.1433 0.0000 0.3809 0.4367 11 -0.1433 -0.6003 0.0000 0.3809 0.4367 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 -0.3047 -1.2762 0.0000 11 1.2762 -0.3047 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.1860 -1.0984 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 -1.1119 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 -0.8780 -0.8780 -0.6098 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.4407 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 -1.2762 0.3047 11 0.0000 0.0000 0.0000 0.0000 -0.3047 -1.2762 12 0.0575 0.0575 -2.4790 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 -1.5281 0.2587 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 10 306.2841 -306.2841 0.0000 0.0000 11 -306.2841 306.2841 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 -0.7980 0.7980 0.5320 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0534 -0.0534 -0.0356 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.8533 -0.0486 0.0000 0.9020 0.6013 11 -0.0486 -0.8533 0.0000 0.9020 0.6013 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 -1.0543 eV -1176.00 nm f=-0.0000 =2.000 1A -> 2A 0.70095 1B -> 2B -0.70095 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00053500867 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 7.1391 eV 173.67 nm f=1.6284 =0.000 1A -> 2A 0.67706 1A -> 4A -0.20166 1B -> 2B 0.67706 1B -> 4B -0.20166 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.6834 eV 116.05 nm f=0.0000 =2.000 1A -> 3A 0.70540 1B -> 3B -0.70540 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.4071 eV 108.69 nm f=0.0000 =2.000 1A -> 4A 0.69948 1B -> 4B -0.69948 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.2836 eV 100.93 nm f=0.0000 =0.000 1A -> 3A 0.70605 1B -> 3B 0.70605 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.2806 eV 93.36 nm f=0.0863 =0.000 1A -> 2A 0.20100 1A -> 4A 0.67766 1B -> 2B 0.20100 1B -> 4B 0.67766 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.6316 eV 90.95 nm f=0.0000 =2.000 1A -> 7A -0.70557 1B -> 7B 0.70557 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.8978 eV 89.21 nm f=0.0000 =2.000 1A -> 5A -0.43006 1A -> 6A -0.56090 1B -> 5B 0.31440 1B -> 6B 0.63302 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 13.8978 eV 89.21 nm f=0.0000 =2.000 1A -> 5A 0.56090 1A -> 6A -0.43006 1B -> 5B 0.63302 1B -> 6B -0.31440 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.8227 eV 78.36 nm f=0.8280 =0.000 1A -> 5A 0.61337 1A -> 6A 0.35181 1B -> 6B 0.70561 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 15.8227 eV 78.36 nm f=0.8280 =0.000 1A -> 5A -0.35181 1A -> 6A 0.61337 1B -> 5B 0.70561 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.9768 eV 77.60 nm f=0.0000 =0.000 1A -> 7A -0.70607 1B -> 7B -0.70607 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 17.0060 eV 72.91 nm f=0.0000 =2.000 1A -> 8A -0.12737 1A -> 9A -0.69510 1B -> 8B 0.64410 1B -> 9B 0.29073 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 17.0060 eV 72.91 nm f=0.0000 =2.000 1A -> 8A 0.69510 1A -> 9A -0.12737 1B -> 8B 0.29074 1B -> 9B -0.64410 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 18.2768 eV 67.84 nm f=0.0000 =0.000 1A -> 9A -0.70014 1B -> 8B -0.70338 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:02:44 2021, MaxMem= 33554432 cpu: 7.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 36 4.346370 Leave Link 108 at Tue Feb 23 10:02:44 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 2.300000( 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 Feb 23 10:02:44 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 0.2300770472 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:02:44 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= 1.71D-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 Feb 23 10:02:44 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:02:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:02:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.764856015284615 Leave Link 401 at Tue Feb 23 10:02:44 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=14338330. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.957275841262243 DIIS: error= 8.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.957275841262243 IErMin= 1 ErrMin= 8.07D-04 ErrMax= 8.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 1.57D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.692 Goal= None Shift= 0.000 Gap= 1.692 Goal= None Shift= 0.000 RMSDP=4.64D-05 MaxDP=1.06D-03 OVMax= 2.23D-03 Cycle 2 Pass 0 IDiag 1: E=-0.957283405504572 Delta-E= -0.000007564242 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.957283405504572 IErMin= 2 ErrMin= 3.55D-05 ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-08 BMatP= 1.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.105D+01 Coeff: -0.484D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.10D-06 MaxDP=1.54D-04 DE=-7.56D-06 OVMax= 2.08D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.957283348547982 Delta-E= 0.000000056957 Rises=F Damp=F DIIS: error= 6.73D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.957283348547982 IErMin= 1 ErrMin= 6.73D-06 ErrMax= 6.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 1.71D-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=7.10D-06 MaxDP=1.54D-04 DE= 5.70D-08 OVMax= 9.74D-06 Cycle 4 Pass 1 IDiag 1: E=-0.957283348761578 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 4.09D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.957283348761578 IErMin= 2 ErrMin= 4.09D-07 ErrMax= 4.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-12 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-01 0.105D+01 Coeff: -0.480D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.61D-08 MaxDP=1.31D-06 DE=-2.14D-10 OVMax= 1.47D-06 Cycle 5 Pass 1 IDiag 1: E=-0.957283348766555 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.957283348766555 IErMin= 3 ErrMin= 3.12D-08 ErrMax= 3.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-14 BMatP= 6.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-02-0.140D+00 0.114D+01 Coeff: 0.439D-02-0.140D+00 0.114D+01 Gap= 0.201 Goal= None Shift= 0.000 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.71D-09 MaxDP=2.02D-07 DE=-4.98D-12 OVMax= 1.90D-07 SCF Done: E(UCAM-B3LYP) = -0.957283348767 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.2906 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.417353707544D-01 PE=-2.257776375664D+00 EE= 3.286806089302D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:02:46 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 0.12388754D+02 **** Warning!!: The largest beta MO coefficient is 0.12388754D+02 Leave Link 801 at Tue Feb 23 10:02:46 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 10 was old state 12 New state 11 was old state 10 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 : -1.192480395176865 Root 2 : 7.090809653469694 Root 3 : 10.642241046144890 Root 4 : 11.348717215768920 Root 5 : 12.245198074653170 Root 6 : 13.215016427736820 Root 7 : 13.458376110460720 Root 8 : 13.926872634033570 Root 9 : 13.926872634038880 Root 10 : 15.793374219558940 Root 11 : 15.821673279862340 Root 12 : 15.821673279868630 Root 13 : 16.856367342519920 Root 14 : 16.856367392848040 Root 15 : 18.135649510235530 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001444255155219 Root 4 not converged, maximum delta is 0.002837379179072 Root 5 not converged, maximum delta is 0.001992663987420 Root 6 not converged, maximum delta is 0.003864070005234 Root 7 not converged, maximum delta is 0.003753945816493 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.004572610729180 Root 11 has converged. Root 12 has converged. New state 13 was old state 14 Root 13 not converged, maximum delta is 0.151697373613161 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.151692892629707 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.192557358322121 Change is -0.000076963145256 Root 2 : 7.090657485065195 Change is -0.000152168404498 Root 3 : 10.641705154381140 Change is -0.000535891763753 Root 4 : 11.348002506210280 Change is -0.000714709558638 Root 5 : 12.244562730842550 Change is -0.000635343810619 Root 6 : 13.214325668695900 Change is -0.000690759040926 Root 7 : 13.455872149292190 Change is -0.002503961168524 Root 8 : 13.926675340019870 Change is -0.000197294013700 Root 9 : 13.926675340025160 Change is -0.000197294013724 Root 10 : 15.789800100780750 Change is -0.003574118778188 Root 11 : 15.821579409794720 Change is -0.000093870067622 Root 12 : 15.821579409800960 Change is -0.000093870067670 Root 13 : 16.856263044903460 Change is -0.000104347944578 Root 14 : 16.856263045172180 Change is -0.000104297347744 Root 15 : 18.135584952634690 Change is -0.000064557600844 Iteration 3 Dimension 38 NMult 30 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 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.015502328122513 Root 14 not converged, maximum delta is 0.015502709745864 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.192557559562194 Change is -0.000000201240073 Root 2 : 7.090657388860904 Change is -0.000000096204292 Root 3 : 10.641703993769190 Change is -0.000001160611949 Root 4 : 11.347989709200910 Change is -0.000012797009373 Root 5 : 12.244561913758990 Change is -0.000000817083552 Root 6 : 13.214315289646330 Change is -0.000010379049565 Root 7 : 13.455861701229490 Change is -0.000010448062700 Root 8 : 13.926675340019890 Change is 0.000000000000018 Root 9 : 13.926675340025150 Change is -0.000000000000006 Root 10 : 15.789788220562390 Change is -0.000011880218362 Root 11 : 15.821579409794700 Change is -0.000000000000018 Root 12 : 15.821579409800910 Change is -0.000000000000048 Root 13 : 16.856262911046030 Change is -0.000000133857428 Root 14 : 16.856262911052900 Change is -0.000000134119282 Root 15 : 18.135584951479400 Change is -0.000000001155294 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 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= 2.000 S2= 2.000 ExtSpn: IState= 5 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= 6 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= 7 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= 2.000 S2= 2.000 ExtSpn: IState= 8 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= 9 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= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 11 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= 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= 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= 1.78D-15 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 3.1111 9.6789 1.6814 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.5208 0.2712 0.0878 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.1338 -0.9237 0.0000 2.1388 0.8290 12 0.9237 1.1338 0.0000 2.1388 0.8290 13 0.0000 0.0000 0.0000 0.0000 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 -0.2532 0.0641 0.1640 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1109 0.0123 0.0169 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.4776 0.3891 0.0000 0.3795 0.4351 12 -0.3891 -0.4776 0.0000 0.3795 0.4351 13 0.0000 0.0000 0.0000 0.0000 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 -0.8456 -1.0379 0.0000 12 1.0379 -0.8456 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.1918 -1.1326 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 -1.1006 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 -0.5910 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.4820 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 0.0372 0.0372 -2.5129 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 -1.0379 0.8456 12 0.0000 0.0000 0.0000 0.0000 -0.8456 -1.0379 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 -1.5432 0.2613 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 11 677.9861 -677.9807 0.0000 0.0018 12 -677.9807 677.9861 0.0000 0.0018 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 -0.7878 0.7878 0.5252 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0577 -0.0577 -0.0385 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.5415 -0.3594 0.0000 0.9009 0.6006 12 -0.3594 -0.5415 0.0000 0.9009 0.6006 13 0.0000 0.0000 0.0000 0.0000 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 -1.1926 eV -1039.65 nm f=-0.0000 =2.000 1A -> 2A 0.70117 1B -> 2B -0.70117 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00110903458 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 7.0907 eV 174.86 nm f=1.6814 =0.000 1A -> 2A 0.67669 1A -> 4A 0.20286 1B -> 2B 0.67669 1B -> 4B 0.20286 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.6417 eV 116.51 nm f=0.0000 =2.000 1A -> 3A 0.70495 1B -> 3B -0.70495 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.3480 eV 109.26 nm f=0.0000 =2.000 1A -> 4A -0.69972 1B -> 4B 0.69972 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.2446 eV 101.26 nm f=0.0000 =0.000 1A -> 3A 0.70607 1B -> 3B 0.70607 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.2143 eV 93.83 nm f=0.0878 =0.000 1A -> 2A 0.20216 1A -> 4A -0.67729 1B -> 2B 0.20216 1B -> 4B -0.67729 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.4559 eV 92.14 nm f=0.0000 =2.000 1A -> 5A -0.70527 1B -> 5B 0.70527 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.9267 eV 89.03 nm f=0.0000 =2.000 1A -> 6A -0.23276 1A -> 7A -0.66737 1B -> 6B 0.23289 1B -> 7B 0.66732 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 13.9267 eV 89.03 nm f=0.0000 =2.000 1A -> 6A -0.66737 1A -> 7A 0.23276 1B -> 6B 0.66732 1B -> 7B -0.23289 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.7898 eV 78.52 nm f=0.0000 =0.000 1A -> 5A -0.70610 1B -> 5B -0.70610 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 15.8216 eV 78.36 nm f=0.8290 =0.000 1A -> 6A -0.29256 1A -> 7A 0.64374 1B -> 6B -0.29244 1B -> 7B 0.64380 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.8216 eV 78.36 nm f=0.8290 =0.000 1A -> 6A 0.64374 1A -> 7A 0.29256 1B -> 6B 0.64380 1B -> 7B 0.29244 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 16.8563 eV 73.55 nm f=0.0000 =2.000 1A -> 8A -0.42352 1A -> 9A 0.56572 1B -> 8B -0.56568 1B -> 9B 0.42356 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 16.8563 eV 73.55 nm f=0.0000 =2.000 1A -> 8A 0.56572 1A -> 9A 0.42352 1B -> 8B -0.42356 1B -> 9B -0.56568 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 18.1356 eV 68.37 nm f=0.0000 =0.000 1A -> 8A -0.52323 1A -> 9A 0.47561 1B -> 8B 0.47556 1B -> 9B -0.52327 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:02:52 2021, MaxMem= 33554432 cpu: 6.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 37 4.440856 Leave Link 108 at Tue Feb 23 10:02:52 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 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 Feb 23 10:02:52 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 0.2251817909 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:02:52 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= 1.72D-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 Feb 23 10:02:52 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:02:52 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:02:52 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.762070654671284 Leave Link 401 at Tue Feb 23 10:02:53 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14338330. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.952959669662846 DIIS: error= 7.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.952959669662846 IErMin= 1 ErrMin= 7.55D-04 ErrMax= 7.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.38D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.55D-03 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 RMSDP=4.50D-05 MaxDP=1.04D-03 OVMax= 2.13D-03 Cycle 2 Pass 0 IDiag 1: E=-0.952966474650008 Delta-E= -0.000006804987 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.952966474650008 IErMin= 2 ErrMin= 3.20D-05 ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-01 0.105D+01 Coeff: -0.485D-01 0.105D+01 Gap= 0.196 Goal= None Shift= 0.000 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=1.52D-04 DE=-6.80D-06 OVMax= 1.99D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.952966913735320 Delta-E= -0.000000439085 Rises=F Damp=F DIIS: error= 7.78D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.952966913735320 IErMin= 1 ErrMin= 7.78D-06 ErrMax= 7.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=1.52D-04 DE=-4.39D-07 OVMax= 8.58D-06 Cycle 4 Pass 1 IDiag 1: E=-0.952966913946500 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.952966913946500 IErMin= 2 ErrMin= 4.29D-07 ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-12 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-01 0.105D+01 Coeff: -0.479D-01 0.105D+01 Gap= 0.196 Goal= None Shift= 0.000 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=5.75D-07 DE=-2.11D-10 OVMax= 1.22D-06 Cycle 5 Pass 1 IDiag 1: E=-0.952966913949848 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.14D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.952966913949848 IErMin= 3 ErrMin= 6.14D-08 ErrMax= 6.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 7.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.636D-01 0.106D+01 Coeff: 0.130D-02-0.636D-01 0.106D+01 Gap= 0.196 Goal= None Shift= 0.000 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.71D-09 MaxDP=2.13D-07 DE=-3.35D-12 OVMax= 6.55D-07 SCF Done: E(UCAM-B3LYP) = -0.952966913950 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.2831 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.426796779443D-01 PE=-2.245251805763D+00 EE= 3.244234229799D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:02:54 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 0.12367168D+02 **** Warning!!: The largest beta MO coefficient is 0.12367168D+02 Leave Link 801 at Tue Feb 23 10:02:54 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -1.323170809045694 Root 2 : 7.046902084346820 Root 3 : 10.596953778704240 Root 4 : 11.293472052663090 Root 5 : 12.206018491196150 Root 6 : 13.154239275390590 Root 7 : 13.298308960907800 Root 8 : 13.958331274434000 Root 9 : 13.958331274444520 Root 10 : 15.614132836243820 Root 11 : 15.824600912889490 Root 12 : 15.824600912900220 Root 13 : 16.713734150879890 Root 14 : 16.713734151928270 Root 15 : 18.000906753172820 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001448332011101 Root 4 not converged, maximum delta is 0.002994592819902 Root 5 not converged, maximum delta is 0.001623013502580 Root 6 not converged, maximum delta is 0.004145389300300 Root 7 not converged, maximum delta is 0.003718988731472 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.004276377784339 Root 11 has converged. Root 12 has converged. New state 13 was old state 14 Root 13 not converged, maximum delta is 0.341716937713193 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.341717612437303 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.323243121438772 Change is -0.000072312393078 Root 2 : 7.046805197963789 Change is -0.000096886383031 Root 3 : 10.596442989074340 Change is -0.000510789629898 Root 4 : 11.292775733809220 Change is -0.000696318853875 Root 5 : 12.205514342810030 Change is -0.000504148386110 Root 6 : 13.153549720825560 Change is -0.000689554565028 Root 7 : 13.295880468529420 Change is -0.002428492378378 Root 8 : 13.958122924978790 Change is -0.000208349455209 Root 9 : 13.958122924989310 Change is -0.000208349455209 Root 10 : 15.610961921748410 Change is -0.003170914495412 Root 11 : 15.824560810981260 Change is -0.000040101908238 Root 12 : 15.824560810992010 Change is -0.000040101908208 Root 13 : 16.713575812843580 Change is -0.000158339084697 Root 14 : 16.713575812848280 Change is -0.000158338031612 Root 15 : 18.000844606011640 Change is -0.000062147161182 Iteration 3 Dimension 38 NMult 30 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 0.001237748559508 Root 9 not converged, maximum delta is 0.001237748559510 Root 10 has converged. Root 11 has converged. Root 12 has converged. New state 13 was old state 14 Root 13 not converged, maximum delta is 0.446263293226438 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.446262644580148 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.323243315275954 Change is -0.000000193837182 Root 2 : 7.046805196041174 Change is -0.000000001922615 Root 3 : 10.596441618209790 Change is -0.000001370864552 Root 4 : 11.292762269689900 Change is -0.000013464119318 Root 5 : 12.205513697863130 Change is -0.000000644946907 Root 6 : 13.153539839353840 Change is -0.000009881471715 Root 7 : 13.295868854388330 Change is -0.000011614141095 Root 8 : 13.958122924978830 Change is 0.000000000000036 Root 9 : 13.958122924989270 Change is -0.000000000000036 Root 10 : 15.610951065619750 Change is -0.000010856128655 Root 11 : 15.824560810981270 Change is 0.000000000000012 Root 12 : 15.824560810991990 Change is -0.000000000000024 Root 13 : 16.713575581464240 Change is -0.000000231384043 Root 14 : 16.713575581468600 Change is -0.000000231374979 Root 15 : 18.000844606010380 Change is -0.000000000001257 Iteration 4 Dimension 40 NMult 38 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001173864510379 Root 9 not converged, maximum delta is 0.001173864510381 Root 10 has converged. Root 11 not converged, maximum delta is 0.003278537884226 Root 12 not converged, maximum delta is 0.003278537884226 Root 13 not converged, maximum delta is 0.004673449834114 Root 14 not converged, maximum delta is 0.004673446870574 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.323243315275887 Change is 0.000000000000066 Root 2 : 7.046805196041204 Change is 0.000000000000030 Root 3 : 10.596441618209790 Change is -0.000000000000006 Root 4 : 11.292762269689920 Change is 0.000000000000018 Root 5 : 12.205513697863160 Change is 0.000000000000030 Root 6 : 13.153539839353810 Change is -0.000000000000036 Root 7 : 13.295868854388290 Change is -0.000000000000036 Root 8 : 13.958122601749750 Change is -0.000000323229075 Root 9 : 13.958122601760220 Change is -0.000000323229051 Root 10 : 15.610951065619730 Change is -0.000000000000024 Root 11 : 15.824560810981240 Change is -0.000000000000030 Root 12 : 15.824560810991920 Change is -0.000000000000073 Root 13 : 16.713575581464220 Change is -0.000000000000018 Root 14 : 16.713575581468630 Change is 0.000000000000036 Root 15 : 18.000844606010380 Change is -0.000000000000006 Convergence on energies, max DE= 3.23D-07. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 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= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 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= 7 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= 2.000 S2= 2.000 ExtSpn: IState= 8 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= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.89D-15 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= 0.000 S2= 0.000 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= 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= 8.88D-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= 1.55D-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 3.1709 10.0547 1.7359 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.5279 0.2787 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 1.4630 0.0230 0.0000 2.1409 0.8300 12 -0.0230 1.4630 0.0000 2.1409 0.8300 13 0.0000 0.0000 0.0000 0.0000 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 -0.2451 0.0601 0.1546 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1177 0.0138 0.0191 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.6150 -0.0097 0.0000 0.3783 0.4336 12 0.0097 -0.6150 0.0000 0.3783 0.4336 13 0.0000 0.0000 0.0000 0.0000 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 0.0215 -1.3655 0.0000 12 1.3655 0.0215 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.1976 -1.1668 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 -1.0883 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 -0.8703 -0.8703 -0.5703 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.5226 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 0.0171 0.0171 -2.5487 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 -1.3655 -0.0215 12 0.0000 0.0000 0.0000 0.0000 0.0215 -1.3655 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 -1.5586 0.2639 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -22.2155 22.2155 0.0000 0.0000 12 22.2155 -22.2155 0.0000 0.0000 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 -0.7771 0.7771 0.5181 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0621 -0.0621 -0.0414 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.8997 -0.0002 0.0000 0.8999 0.5999 12 -0.0002 -0.8997 0.0000 0.8999 0.5999 13 0.0000 0.0000 0.0000 0.0000 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 -1.3232 eV -936.97 nm f=-0.0000 =2.000 1A -> 2A 0.70137 1B -> 2B -0.70137 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00159521312 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 7.0468 eV 175.94 nm f=1.7359 =0.000 1A -> 2A 0.67630 1A -> 4A -0.20409 1B -> 2B 0.67630 1B -> 4B -0.20409 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.5964 eV 117.01 nm f=0.0000 =2.000 1A -> 3A 0.70434 1B -> 3B -0.70434 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.2928 eV 109.79 nm f=0.0000 =2.000 1A -> 4A 0.69993 1B -> 4B -0.69993 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.2055 eV 101.58 nm f=0.0000 =0.000 1A -> 3A 0.70609 1B -> 3B 0.70609 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.1535 eV 94.26 nm f=0.0898 =0.000 1A -> 2A 0.20335 1A -> 4A 0.67692 1B -> 2B 0.20335 1B -> 4B 0.67692 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.2959 eV 93.25 nm f=0.0000 =2.000 1A -> 5A -0.70479 1B -> 5B 0.70479 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.9581 eV 88.83 nm f=0.0000 =2.000 1A -> 6A -0.66487 1A -> 7A -0.23983 1B -> 6B 0.66487 1B -> 7B 0.23982 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 13.9581 eV 88.83 nm f=0.0000 =2.000 1A -> 6A 0.23983 1A -> 7A -0.66487 1B -> 6B -0.23982 1B -> 7B 0.66487 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.6110 eV 79.42 nm f=0.0000 =0.000 1A -> 5A -0.70612 1B -> 5B -0.70612 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 15.8246 eV 78.35 nm f=0.8300 =0.000 1A -> 6A 0.69091 1A -> 7A 0.15046 1B -> 6B 0.69091 1B -> 7B 0.15046 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.8246 eV 78.35 nm f=0.8300 =0.000 1A -> 6A -0.15046 1A -> 7A 0.69091 1B -> 6B -0.15046 1B -> 7B 0.69091 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 16.7136 eV 74.18 nm f=0.0000 =2.000 1A -> 8A -0.55892 1A -> 9A -0.43246 1B -> 8B 0.55891 1B -> 9B 0.43248 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 16.7136 eV 74.18 nm f=0.0000 =2.000 1A -> 8A -0.43246 1A -> 9A 0.55892 1B -> 8B 0.43248 1B -> 9B -0.55891 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 18.0008 eV 68.88 nm f=0.0000 =0.000 1A -> 8A -0.63058 1A -> 9A -0.31991 1B -> 8B -0.63057 1B -> 9B -0.31993 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:03:01 2021, MaxMem= 33554432 cpu: 6.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 38 4.535343 Leave Link 108 at Tue Feb 23 10:03:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 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 Feb 23 10:03:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2204905036 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:03:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.72D-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 Feb 23 10:03:01 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:03:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:03:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.759414898508358 Leave Link 401 at Tue Feb 23 10:03:01 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=14338330. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.948826248418450 DIIS: error= 7.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.948826248418450 IErMin= 1 ErrMin= 7.07D-04 ErrMax= 7.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 1.22D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.07D-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=4.38D-05 MaxDP=1.02D-03 OVMax= 2.03D-03 Cycle 2 Pass 0 IDiag 1: E=-0.948832378873734 Delta-E= -0.000006130455 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.948832378873734 IErMin= 2 ErrMin= 2.88D-05 ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-08 BMatP= 1.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-01 0.105D+01 Coeff: -0.487D-01 0.105D+01 Gap= 0.190 Goal= None Shift= 0.000 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=1.50D-04 DE=-6.13D-06 OVMax= 1.91D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.948833894156114 Delta-E= -0.000001515282 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.948833894156114 IErMin= 1 ErrMin= 1.18D-05 ErrMax= 1.18D-05 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= 0.190 Goal= None Shift= 0.000 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=1.50D-04 DE=-1.52D-06 OVMax= 9.33D-06 Cycle 4 Pass 1 IDiag 1: E=-0.948833894479540 Delta-E= -0.000000000323 Rises=F Damp=F DIIS: error= 6.52D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.948833894479540 IErMin= 2 ErrMin= 6.52D-07 ErrMax= 6.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 4.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-01 0.104D+01 Coeff: -0.356D-01 0.104D+01 Gap= 0.190 Goal= None Shift= 0.000 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.95D-08 MaxDP=1.47D-06 DE=-3.23D-10 OVMax= 6.93D-06 Cycle 5 Pass 1 IDiag 1: E=-0.948833894466803 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.948833894479540 IErMin= 2 ErrMin= 6.52D-07 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 1.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-01 0.624D+00 0.400D+00 Coeff: -0.242D-01 0.624D+00 0.400D+00 Gap= 0.190 Goal= None Shift= 0.000 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.80D-08 MaxDP=8.28D-07 DE= 1.27D-11 OVMax= 4.87D-06 Cycle 6 Pass 1 IDiag 1: E=-0.948833894488259 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.948833894488259 IErMin= 4 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-13 BMatP= 1.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-02-0.635D-01 0.601D-01 0.100D+01 Coeff: 0.170D-02-0.635D-01 0.601D-01 0.100D+01 Gap= 0.190 Goal= None Shift= 0.000 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.51D-09 MaxDP=9.21D-08 DE=-2.15D-11 OVMax= 4.28D-07 SCF Done: E(UCAM-B3LYP) = -0.948833894488 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.2756 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.438115276501D-01 PE=-2.233471677688D+00 EE= 3.203357519708D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:03:03 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 0.12386907D+02 **** Warning!!: The largest beta MO coefficient is 0.12386907D+02 Leave Link 801 at Tue Feb 23 10:03:03 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -1.446762293118867 Root 2 : 7.007321586522497 Root 3 : 10.548038776727940 Root 4 : 11.241866143680630 Root 5 : 12.167068901410420 Root 6 : 13.098681236706970 Root 7 : 13.154322122363460 Root 8 : 13.991806896678230 Root 9 : 13.991806896686390 Root 10 : 15.443835390661860 Root 11 : 15.831259796701120 Root 12 : 15.831259796706980 Root 13 : 16.577769979136080 Root 14 : 16.577769979227790 Root 15 : 17.872390992937180 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001340455197880 Root 4 not converged, maximum delta is 0.003122319181861 Root 5 not converged, maximum delta is 0.001537341143848 Root 6 not converged, maximum delta is 0.004191501852340 Root 7 not converged, maximum delta is 0.003584376370574 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.004253228972079 Root 11 not converged, maximum delta is 0.001174176324345 Root 12 not converged, maximum delta is 0.001174176324343 New state 13 was old state 14 Root 13 not converged, maximum delta is 0.041734021093229 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.041736183518475 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.446831121674909 Change is -0.000068828556042 Root 2 : 7.007184365651349 Change is -0.000137220871148 Root 3 : 10.547555808875780 Change is -0.000482967852155 Root 4 : 11.241189747810880 Change is -0.000676395869743 Root 5 : 12.166666790744770 Change is -0.000402110665646 Root 6 : 13.097996589076080 Change is -0.000684647630886 Root 7 : 13.152134615803430 Change is -0.002187506560032 Root 8 : 13.991607425347490 Change is -0.000199471330742 Root 9 : 13.991607425355710 Change is -0.000199471330688 Root 10 : 15.441080594515470 Change is -0.002754796146394 Root 11 : 15.831214872475870 Change is -0.000044924225247 Root 12 : 15.831214872481770 Change is -0.000044924225205 Root 13 : 16.577600968594010 Change is -0.000169010633782 Root 14 : 16.577600968655780 Change is -0.000169010480305 Root 15 : 17.872313462678560 Change is -0.000077530258620 Iteration 3 Dimension 40 NMult 30 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.006338556147673 Root 12 not converged, maximum delta is 0.006338556147680 Root 13 not converged, maximum delta is 0.053683930324703 Root 14 not converged, maximum delta is 0.053685160105854 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.446831307166356 Change is -0.000000185491447 Root 2 : 7.007184269931824 Change is -0.000000095719525 Root 3 : 10.547554372817930 Change is -0.000001436057851 Root 4 : 11.241175748540940 Change is -0.000013999269944 Root 5 : 12.166666310943950 Change is -0.000000479800820 Root 6 : 13.097985967393780 Change is -0.000010621682298 Root 7 : 13.152124943082120 Change is -0.000009672721303 Root 8 : 13.991607425347500 Change is 0.000000000000006 Root 9 : 13.991607425355660 Change is -0.000000000000048 Root 10 : 15.441071010240070 Change is -0.000009584275398 Root 11 : 15.831214782837820 Change is -0.000000089638056 Root 12 : 15.831214782843760 Change is -0.000000089638019 Root 13 : 16.577600650362090 Change is -0.000000318231910 Root 14 : 16.577600650381770 Change is -0.000000318274012 Root 15 : 17.872313462673090 Change is -0.000000000005474 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2.000 S2= 2.000 ExtSpn: IState= 2 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= 3 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= 2.000 S2= 2.000 ExtSpn: IState= 4 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= 5 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= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 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= 8 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= 2.000 S2= 2.000 ExtSpn: IState= 9 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= 10 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= 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= 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= 1.000 Y2= 0.000 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= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.2307 10.4375 1.7918 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.5363 0.2876 0.0923 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.4533 -0.1743 0.0000 2.1424 0.8309 12 0.1743 1.4533 0.0000 2.1424 0.8309 13 0.0000 0.0000 0.0000 0.0000 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 -0.2371 0.0562 0.1456 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1240 0.0154 0.0213 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.6098 0.0731 0.0000 0.3772 0.4322 12 -0.0731 -0.6098 0.0000 0.3772 0.4322 13 0.0000 0.0000 0.0000 0.0000 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 -0.1658 -1.3828 0.0000 12 1.3828 -0.1658 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.2033 -1.2009 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 -1.0754 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 -0.8651 -0.8651 -0.5469 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.5626 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 -0.0030 -0.0030 -2.5868 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 -1.3828 0.1658 12 0.0000 0.0000 0.0000 0.0000 -0.1658 -1.3828 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 -1.5743 0.2665 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 11 170.4177 -170.4177 0.0000 0.0000 12 -170.4177 170.4177 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 -0.7661 0.7661 0.5107 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0665 -0.0665 -0.0443 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.8862 -0.0127 0.0000 0.8989 0.5993 12 -0.0127 -0.8862 0.0000 0.8989 0.5993 13 0.0000 0.0000 0.0000 0.0000 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 -1.4468 eV -856.94 nm f=-0.0000 =2.000 1A -> 2A 0.70155 1B -> 2B -0.70155 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00200396899 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 7.0072 eV 176.94 nm f=1.7918 =0.000 1A -> 2A 0.67589 1A -> 4A -0.20535 1B -> 2B 0.67589 1B -> 4B -0.20535 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.5476 eV 117.55 nm f=0.0000 =2.000 1A -> 3A 0.70354 1B -> 3B -0.70354 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.2412 eV 110.29 nm f=0.0000 =2.000 1A -> 4A 0.70013 1B -> 4B -0.70013 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.1667 eV 101.90 nm f=0.0000 =0.000 1A -> 3A 0.70610 1B -> 3B 0.70610 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.0980 eV 94.66 nm f=0.0923 =0.000 1A -> 2A 0.20456 1A -> 4A 0.67653 1B -> 2B 0.20456 1B -> 4B 0.67653 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.1521 eV 94.27 nm f=0.0000 =2.000 1A -> 5A -0.70413 1B -> 5B 0.70413 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.9916 eV 88.61 nm f=0.0000 =2.000 1A -> 6A -0.69814 1A -> 7A 0.11029 1B -> 6B 0.69814 1B -> 7B -0.11029 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 13.9916 eV 88.61 nm f=0.0000 =2.000 1A -> 6A -0.11029 1A -> 7A -0.69814 1B -> 6B 0.11029 1B -> 7B 0.69814 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.4411 eV 80.30 nm f=0.0000 =0.000 1A -> 5A -0.70613 1B -> 5B -0.70613 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 15.8312 eV 78.32 nm f=0.8309 =0.000 1A -> 6A 0.65137 1A -> 7A -0.27515 1B -> 6B 0.65137 1B -> 7B -0.27515 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.8312 eV 78.32 nm f=0.8309 =0.000 1A -> 6A 0.27515 1A -> 7A 0.65137 1B -> 6B 0.27515 1B -> 7B 0.65137 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 16.5776 eV 74.79 nm f=0.0000 =2.000 1A -> 9A 0.70515 1B -> 9B -0.70515 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 16.5776 eV 74.79 nm f=0.0000 =2.000 1A -> 8A -0.70515 1B -> 8B 0.70515 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 17.8723 eV 69.37 nm f=0.0000 =0.000 1A -> 8A -0.70622 1B -> 8B -0.70622 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:03:09 2021, MaxMem= 33554432 cpu: 6.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 39 4.629829 Leave Link 108 at Tue Feb 23 10:03:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 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 Feb 23 10:03:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2159906974 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:03:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.72D-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 Feb 23 10:03:09 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:03:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:03:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.756882868089627 Leave Link 401 at Tue Feb 23 10:03:10 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14338302. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.944868582669920 DIIS: error= 6.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.944868582669920 IErMin= 1 ErrMin= 6.61D-04 ErrMax= 6.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 1.08D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.61D-03 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 RMSDP=4.28D-05 MaxDP=9.97D-04 OVMax= 1.94D-03 Cycle 2 Pass 0 IDiag 1: E=-0.944874110449517 Delta-E= -0.000005527780 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.944874110449517 IErMin= 2 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-01 0.105D+01 Coeff: -0.488D-01 0.105D+01 Gap= 0.185 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=6.66D-06 MaxDP=1.47D-04 DE=-5.53D-06 OVMax= 1.83D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.944877011580585 Delta-E= -0.000002901131 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.944877011580585 IErMin= 1 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 6.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.185 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=6.66D-06 MaxDP=1.47D-04 DE=-2.90D-06 OVMax= 9.76D-06 Cycle 4 Pass 1 IDiag 1: E=-0.944877012082998 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.944877012082998 IErMin= 2 ErrMin= 4.98D-07 ErrMax= 4.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 6.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-01 0.104D+01 Coeff: -0.353D-01 0.104D+01 Gap= 0.185 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=4.98D-08 MaxDP=1.03D-06 DE=-5.02D-10 OVMax= 9.73D-07 Cycle 5 Pass 1 IDiag 1: E=-0.944877012085395 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.22D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.944877012085395 IErMin= 3 ErrMin= 3.22D-08 ErrMax= 3.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-14 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-02-0.900D-01 0.109D+01 Coeff: 0.224D-02-0.900D-01 0.109D+01 Gap= 0.185 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=5.06D-09 MaxDP=6.65D-08 DE=-2.40D-12 OVMax= 9.68D-08 SCF Done: E(UCAM-B3LYP) = -0.944877012085 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.2681 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.451076182484D-01 PE=-2.222386297591D+00 EE= 3.164109698732D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:03:11 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 0.12405902D+02 **** Warning!!: The largest beta MO coefficient is 0.12405902D+02 Leave Link 801 at Tue Feb 23 10:03:11 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 6 was old state 7 New state 7 was old state 6 New state 13 was old state 14 New state 14 was old state 13 Excitation Energies [eV] at current iteration: Root 1 : -1.563701758213651 Root 2 : 6.971607547457550 Root 3 : 10.495407762295680 Root 4 : 11.193709921494780 Root 5 : 12.128375370274380 Root 6 : 13.027436597689440 Root 7 : 13.048029623090520 Root 8 : 14.026805070795960 Root 9 : 14.026805070806650 Root 10 : 15.283825470952390 Root 11 : 15.841139519048430 Root 12 : 15.841139519054190 Root 13 : 16.448184832802470 Root 14 : 16.448184832950230 Root 15 : 17.749826022806300 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001255923190763 Root 4 not converged, maximum delta is 0.003219755400178 Root 5 not converged, maximum delta is 0.001539718936362 Root 6 not converged, maximum delta is 0.003408370068122 Root 7 not converged, maximum delta is 0.004321197313517 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.004078500130151 Root 11 not converged, maximum delta is 0.001049142531403 Root 12 not converged, maximum delta is 0.001049142531402 New state 13 was old state 14 Root 13 not converged, maximum delta is 0.485548992761272 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.485548048882484 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.563767659142119 Change is -0.000065900928468 Root 2 : 6.971477220652389 Change is -0.000130326805161 Root 3 : 10.494955084726660 Change is -0.000452677569020 Root 4 : 11.193052465640780 Change is -0.000657455854005 Root 5 : 12.128069734827990 Change is -0.000305635446387 Root 6 : 13.025484912033480 Change is -0.001951685655961 Root 7 : 13.047350175946090 Change is -0.000679447144430 Root 8 : 14.026613502106090 Change is -0.000191568689876 Root 9 : 14.026613502116790 Change is -0.000191568689858 Root 10 : 15.281512204776630 Change is -0.002313266175768 Root 11 : 15.841062296620300 Change is -0.000077222428135 Root 12 : 15.841062296626070 Change is -0.000077222428123 Root 13 : 16.448015849947660 Change is -0.000168983002563 Root 14 : 16.448015850942280 Change is -0.000168981860188 Root 15 : 17.749685321211200 Change is -0.000140701595108 Iteration 3 Dimension 40 NMult 30 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001235708726146 Root 9 not converged, maximum delta is 0.001235708726146 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.176099474392099 Root 14 not converged, maximum delta is 0.176099809960709 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.563767834203894 Change is -0.000000175061775 Root 2 : 6.971477133960016 Change is -0.000000086692373 Root 3 : 10.494953561471550 Change is -0.000001523255118 Root 4 : 11.193038035297100 Change is -0.000014430343677 Root 5 : 12.128069418846780 Change is -0.000000315981212 Root 6 : 13.025477339611110 Change is -0.000007572422363 Root 7 : 13.047339631568260 Change is -0.000010544377829 Root 8 : 14.026613502060030 Change is -0.000000000046053 Root 9 : 14.026613502070760 Change is -0.000000000046029 Root 10 : 15.281504295436080 Change is -0.000007909340549 Root 11 : 15.841062179349350 Change is -0.000000117270948 Root 12 : 15.841062179355110 Change is -0.000000117270954 Root 13 : 16.448015482020110 Change is -0.000000367927553 Root 14 : 16.448015482037250 Change is -0.000000368905032 Root 15 : 17.749685320799290 Change is -0.000000000411905 Iteration 4 Dimension 42 NMult 40 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001403360806488 Root 9 not converged, maximum delta is 0.001403360806485 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 : -1.563767834203885 Change is 0.000000000000009 Root 2 : 6.971477133959955 Change is -0.000000000000060 Root 3 : 10.494953561471520 Change is -0.000000000000024 Root 4 : 11.193038035297100 Change is 0.000000000000000 Root 5 : 12.128069418846810 Change is 0.000000000000036 Root 6 : 13.025477339611160 Change is 0.000000000000048 Root 7 : 13.047339631568300 Change is 0.000000000000036 Root 8 : 14.026613064553330 Change is -0.000000437506709 Root 9 : 14.026613064564060 Change is -0.000000437506709 Root 10 : 15.281504295436020 Change is -0.000000000000054 Root 11 : 15.841062179349300 Change is -0.000000000000048 Root 12 : 15.841062179355000 Change is -0.000000000000109 Root 13 : 16.448015482020160 Change is 0.000000000000048 Root 14 : 16.448015482037240 Change is -0.000000000000012 Root 15 : 17.749685320799340 Change is 0.000000000000054 Convergence on energies, max DE= 4.38D-07. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 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= 4 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= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 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= 7 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= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 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= 10 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= 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= 0.000 S2= 0.000 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= 2.00D-15 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= 8.88D-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 3.2905 10.8273 1.8493 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.5459 0.2980 0.0953 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 1.3750 -0.5025 0.0000 2.1433 0.8318 12 0.5025 1.3750 0.0000 2.1433 0.8318 13 0.0000 0.0000 0.0000 0.0000 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 -0.2293 0.0526 0.1369 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.1300 0.0169 0.0235 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 -0.5761 0.2106 0.0000 0.3762 0.4309 12 -0.2106 -0.5761 0.0000 0.3762 0.4309 13 0.0000 0.0000 0.0000 0.0000 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 -0.4874 -1.3337 0.0000 12 1.3337 -0.4874 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.2090 -1.2349 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 -1.0618 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 -0.8590 -0.8590 -0.5199 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.6017 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 -0.0231 -0.0231 -2.6277 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 -1.3337 0.4874 12 0.0000 0.0000 0.0000 0.0000 -0.4874 -1.3337 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 -1.5905 0.2692 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 11 473.9523 -473.9524 0.0000 0.0000 12 -473.9524 473.9523 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 -0.7547 0.7547 0.5031 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.0710 -0.0710 -0.0473 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 -0.7922 -0.1058 0.0000 0.8980 0.5987 12 -0.1058 -0.7922 0.0000 0.8980 0.5987 13 0.0000 0.0000 0.0000 0.0000 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 -1.5638 eV -792.86 nm f=-0.0000 =2.000 1A -> 2A 0.70171 1B -> 2B -0.70171 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00234442507 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 6.9715 eV 177.84 nm f=1.8493 =0.000 1A -> 2A 0.67547 1A -> 4A -0.20664 1B -> 2B 0.67547 1B -> 4B -0.20664 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.4950 eV 118.14 nm f=0.0000 =2.000 1A -> 3A 0.70256 1B -> 3B -0.70256 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.1930 eV 110.77 nm f=0.0000 =2.000 1A -> 4A 0.70031 1B -> 4B -0.70031 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.1281 eV 102.23 nm f=0.0000 =0.000 1A -> 3A 0.70610 1B -> 3B 0.70610 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.0255 eV 95.19 nm f=0.0000 =2.000 1A -> 5A -0.70328 1B -> 5B 0.70328 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 13.0473 eV 95.03 nm f=0.0953 =0.000 1A -> 2A 0.20580 1A -> 4A 0.67612 1B -> 2B 0.20580 1B -> 4B 0.67612 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.0266 eV 88.39 nm f=0.0000 =2.000 1A -> 6A 0.10129 1A -> 7A -0.69950 1B -> 6B 0.69951 1B -> 7B -0.10125 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.0266 eV 88.39 nm f=0.0000 =2.000 1A -> 6A -0.69950 1A -> 7A -0.10129 1B -> 6B 0.10125 1B -> 7B 0.69951 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.2815 eV 81.13 nm f=0.0000 =0.000 1A -> 5A -0.70613 1B -> 5B -0.70613 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 15.8411 eV 78.27 nm f=0.8318 =0.000 1A -> 6A -0.40778 1A -> 7A 0.57768 1B -> 6B 0.57771 1B -> 7B -0.40774 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.8411 eV 78.27 nm f=0.8318 =0.000 1A -> 6A 0.57768 1A -> 7A 0.40778 1B -> 6B 0.40774 1B -> 7B 0.57771 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 16.4480 eV 75.38 nm f=0.0000 =2.000 1A -> 8A -0.12650 1A -> 9A 0.69530 1B -> 8B -0.69530 1B -> 9B 0.12651 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 16.4480 eV 75.38 nm f=0.0000 =2.000 1A -> 8A -0.69530 1A -> 9A -0.12650 1B -> 8B 0.12651 1B -> 9B 0.69530 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 17.7497 eV 69.85 nm f=0.0000 =0.000 1A -> 8A -0.70677 1B -> 9B -0.70677 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:03:18 2021, MaxMem= 33554432 cpu: 6.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 40 4.724315 Leave Link 108 at Tue Feb 23 10:03:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.500000( 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 Feb 23 10:03:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2116708834 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:03:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Tue Feb 23 10:03:18 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:03:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:03:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.754468792728678 Leave Link 401 at Tue Feb 23 10:03:18 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=14338302. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.941080085072785 DIIS: error= 6.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.941080085072785 IErMin= 1 ErrMin= 6.17D-04 ErrMax= 6.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-06 BMatP= 9.49D-06 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.557 Goal= None Shift= 0.000 Gap= 1.557 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=9.76D-04 OVMax= 1.85D-03 Cycle 2 Pass 0 IDiag 1: E=-0.941085068895976 Delta-E= -0.000004983823 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.941085068895976 IErMin= 2 ErrMin= 2.51D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-08 BMatP= 9.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-01 0.105D+01 Coeff: -0.490D-01 0.105D+01 Gap= 0.180 Goal= None Shift= 0.000 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.52D-06 MaxDP=1.44D-04 DE=-4.98D-06 OVMax= 1.75D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.941089138690368 Delta-E= -0.000004069794 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.941089138690368 IErMin= 1 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-09 BMatP= 6.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.180 Goal= None Shift= 0.000 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.52D-06 MaxDP=1.44D-04 DE=-4.07D-06 OVMax= 1.20D-05 Cycle 4 Pass 1 IDiag 1: E=-0.941089139325956 Delta-E= -0.000000000636 Rises=F Damp=F DIIS: error= 6.78D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.941089139325956 IErMin= 2 ErrMin= 6.78D-07 ErrMax= 6.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 6.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-01 0.104D+01 Coeff: -0.392D-01 0.104D+01 Gap= 0.180 Goal= None Shift= 0.000 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.61D-08 MaxDP=1.71D-06 DE=-6.36D-10 OVMax= 1.27D-06 Cycle 5 Pass 1 IDiag 1: E=-0.941089139329190 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.90D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.941089139329190 IErMin= 3 ErrMin= 3.90D-08 ErrMax= 3.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-14 BMatP= 1.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-02-0.806D-01 0.108D+01 Coeff: 0.208D-02-0.806D-01 0.108D+01 Gap= 0.180 Goal= None Shift= 0.000 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=7.79D-09 MaxDP=1.60D-07 DE=-3.23D-12 OVMax= 4.69D-07 SCF Done: E(UCAM-B3LYP) = -0.941089139329 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.2606 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.465468235376D-01 PE=-2.211949610474D+00 EE= 3.126427641713D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:03:20 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 0.12417750D+02 **** Warning!!: The largest beta MO coefficient is 0.12417750D+02 Leave Link 801 at Tue Feb 23 10:03:20 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -1.674405844031443 Root 2 : 6.939507786813432 Root 3 : 10.438961861983320 Root 4 : 11.148807612453100 Root 5 : 12.089929398285110 Root 6 : 12.918649205501740 Root 7 : 13.001976440451340 Root 8 : 14.062834677753570 Root 9 : 14.062834677764360 Root 10 : 15.135766310860100 Root 11 : 15.853666138077080 Root 12 : 15.853666138087290 Root 13 : 16.324701638524310 Root 14 : 16.324701643655100 Root 15 : 17.632784215562450 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001141684443614 Root 4 not converged, maximum delta is 0.003289220449334 Root 5 not converged, maximum delta is 0.001482119866107 Root 6 not converged, maximum delta is 0.003625590134000 Root 7 not converged, maximum delta is 0.004422309786678 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.003880954564881 Root 11 not converged, maximum delta is 0.001135884789754 Root 12 not converged, maximum delta is 0.001135884789747 Root 13 not converged, maximum delta is 0.330045691331007 Root 14 not converged, maximum delta is 0.330035598917099 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.674468815801684 Change is -0.000062971770242 Root 2 : 6.939382562209177 Change is -0.000125224604255 Root 3 : 10.438600937823300 Change is -0.000360924160021 Root 4 : 11.148165361031470 Change is -0.000642251421630 Root 5 : 12.089631436522780 Change is -0.000297961762339 Root 6 : 12.916892446057320 Change is -0.001756759444418 Root 7 : 13.001299284608470 Change is -0.000677155842870 Root 8 : 14.062648953895090 Change is -0.000185723858473 Root 9 : 14.062648953905850 Change is -0.000185723858516 Root 10 : 15.133951232401920 Change is -0.001815078458178 Root 11 : 15.853621345329650 Change is -0.000044792747438 Root 12 : 15.853621345339850 Change is -0.000044792747438 Root 13 : 16.324511159108880 Change is -0.000190479415426 Root 14 : 16.324511183361830 Change is -0.000190460293276 Root 15 : 17.632668950653470 Change is -0.000115264908976 Iteration 3 Dimension 40 NMult 30 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.007671823496690 Root 12 not converged, maximum delta is 0.007671823496676 New state 13 was old state 14 Root 13 not converged, maximum delta is 0.049612884201323 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.049612242469804 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.674468977767276 Change is -0.000000161965592 Root 2 : 6.939382488114771 Change is -0.000000074094406 Root 3 : 10.438599493662890 Change is -0.000001444160411 Root 4 : 11.148150533460850 Change is -0.000014827570616 Root 5 : 12.089631181816710 Change is -0.000000254706066 Root 6 : 12.916886197630510 Change is -0.000006248426808 Root 7 : 13.001288732190360 Change is -0.000010552418112 Root 8 : 14.062648907068930 Change is -0.000000046826164 Root 9 : 14.062648907079730 Change is -0.000000046826121 Root 10 : 15.133947341673680 Change is -0.000003890728239 Root 11 : 15.853621255952530 Change is -0.000000089377114 Root 12 : 15.853621255962690 Change is -0.000000089377162 Root 13 : 16.324510739330770 Change is -0.000000444031055 Root 14 : 16.324510739401860 Change is -0.000000419707021 Root 15 : 17.632668928557990 Change is -0.000000022095475 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 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= 2.000 S2= 2.000 ExtSpn: IState= 4 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= 5 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= 6 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= 7 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= 8 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= 9 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= 10 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= 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=-2.22D-15 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= 2.000 S2= 2.000 ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.3502 11.2237 1.9082 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.5568 0.3100 0.0987 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 1.4351 0.2898 0.0000 2.1436 0.8326 12 -0.2898 1.4351 0.0000 2.1436 0.8326 13 0.0000 0.0000 0.0000 0.0000 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 -0.2217 0.0492 0.1285 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.1355 0.0184 0.0256 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 -0.6006 -0.1213 0.0000 0.3755 0.4296 12 0.1213 -0.6006 0.0000 0.3755 0.4296 13 0.0000 0.0000 0.0000 0.0000 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 0.2865 -1.4188 0.0000 12 1.4188 0.2865 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.2147 -1.2688 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 -1.0476 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 -0.8520 -0.8520 -0.4884 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.6402 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 -0.0435 -0.0435 -2.6715 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 -1.4188 -0.2865 12 0.0000 0.0000 0.0000 0.0000 0.2865 -1.4188 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 -1.6070 0.2720 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -290.7293 290.7293 0.0000 0.0000 12 290.7293 -290.7294 0.0000 0.0000 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 -0.7429 0.7429 0.4953 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.0754 -0.0754 -0.0503 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 -0.8620 -0.0351 0.0000 0.8971 0.5981 12 -0.0351 -0.8620 0.0000 0.8971 0.5981 13 0.0000 0.0000 0.0000 0.0000 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 -1.6745 eV -740.44 nm f=-0.0000 =2.000 1A -> 2A 0.70187 1B -> 2B -0.70187 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00262474466 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 6.9394 eV 178.67 nm f=1.9082 =0.000 1A -> 2A 0.67503 1A -> 4A -0.20797 1B -> 2B 0.67503 1B -> 4B -0.20797 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.4386 eV 118.77 nm f=0.0000 =2.000 1A -> 3A 0.70145 1B -> 3B -0.70145 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.1482 eV 111.22 nm f=0.0000 =2.000 1A -> 4A 0.70048 1B -> 4B -0.70048 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.0896 eV 102.55 nm f=0.0000 =0.000 1A -> 3A 0.70608 1B -> 3B 0.70608 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.9169 eV 95.99 nm f=0.0000 =2.000 1A -> 5A -0.70229 1B -> 5B 0.70229 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 13.0013 eV 95.36 nm f=0.0987 =0.000 1A -> 2A 0.20708 1A -> 4A 0.67570 1B -> 2B 0.20708 1B -> 4B 0.67570 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.0626 eV 88.17 nm f=0.0000 =2.000 1A -> 6A -0.57629 1A -> 7A 0.40922 1B -> 6B -0.11829 1B -> 7B 0.69683 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.0626 eV 88.17 nm f=0.0000 =2.000 1A -> 6A -0.40922 1A -> 7A -0.57629 1B -> 6B 0.69683 1B -> 7B 0.11829 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.1339 eV 81.92 nm f=0.0000 =0.000 1A -> 5A -0.70612 1B -> 5B -0.70612 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 15.8536 eV 78.21 nm f=0.8326 =0.000 1A -> 6A 0.60332 1A -> 7A -0.36878 1B -> 7B 0.70362 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.8536 eV 78.21 nm f=0.8326 =0.000 1A -> 6A 0.36878 1A -> 7A 0.60332 1B -> 6B 0.70362 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 16.3245 eV 75.95 nm f=0.0000 =2.000 1A -> 8A -0.62549 1A -> 9A -0.32895 1B -> 8B 0.34405 1B -> 9B 0.61732 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 16.3245 eV 75.95 nm f=0.0000 =2.000 1A -> 8A -0.32895 1A -> 9A 0.62549 1B -> 8B -0.61732 1B -> 9B 0.34405 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 17.6327 eV 70.32 nm f=0.0000 =0.000 1A -> 8A -0.66030 1A -> 9A -0.25294 1B -> 8B -0.26890 1B -> 9B -0.65397 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:03:26 2021, MaxMem= 33554432 cpu: 5.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 41 4.818802 Leave Link 108 at Tue Feb 23 10:03:26 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 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 Feb 23 10:03:26 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 0.2075204740 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:03:26 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= 1.72D-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 Feb 23 10:03:26 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:03:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:03:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.752167226180383 Leave Link 401 at Tue Feb 23 10:03:26 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=14338302. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.937454409938502 DIIS: error= 5.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.937454409938502 IErMin= 1 ErrMin= 5.74D-04 ErrMax= 5.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-06 BMatP= 8.37D-06 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.527 Goal= None Shift= 0.000 Gap= 1.527 Goal= None Shift= 0.000 RMSDP=4.09D-05 MaxDP=9.55D-04 OVMax= 1.77D-03 Cycle 2 Pass 0 IDiag 1: E=-0.937458898766156 Delta-E= -0.000004488828 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.937458898766156 IErMin= 2 ErrMin= 2.45D-05 ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-08 BMatP= 8.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-01 0.105D+01 Coeff: -0.492D-01 0.105D+01 Gap= 0.175 Goal= None Shift= 0.000 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=1.42D-04 DE=-4.49D-06 OVMax= 1.67D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.937463371047659 Delta-E= -0.000004472282 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.937463371047659 IErMin= 1 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-09 BMatP= 5.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.175 Goal= None Shift= 0.000 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=1.42D-04 DE=-4.47D-06 OVMax= 1.67D-05 Cycle 4 Pass 1 IDiag 1: E=-0.937463371993788 Delta-E= -0.000000000946 Rises=F Damp=F DIIS: error= 8.29D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.937463371993788 IErMin= 2 ErrMin= 8.29D-07 ErrMax= 8.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 5.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-01 0.105D+01 Coeff: -0.525D-01 0.105D+01 Gap= 0.175 Goal= None Shift= 0.000 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=3.65D-06 DE=-9.46D-10 OVMax= 8.71D-06 Cycle 5 Pass 1 IDiag 1: E=-0.937463371971352 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.937463371993788 IErMin= 2 ErrMin= 8.29D-07 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 3.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-01 0.648D+00 0.387D+00 Coeff: -0.350D-01 0.648D+00 0.387D+00 Gap= 0.175 Goal= None Shift= 0.000 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=1.14D-06 DE= 2.24D-11 OVMax= 6.74D-06 Cycle 6 Pass 1 IDiag 1: E=-0.937463372007384 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.937463372007384 IErMin= 4 ErrMin= 2.47D-07 ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 3.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.643D-01 0.118D+00 0.944D+00 Coeff: 0.255D-02-0.643D-01 0.118D+00 0.944D+00 Gap= 0.175 Goal= None Shift= 0.000 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=9.04D-09 MaxDP=2.07D-07 DE=-3.60D-11 OVMax= 9.23D-07 SCF Done: E(UCAM-B3LYP) = -0.937463372007 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.2531 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.481100086802D-01 PE=-2.202118884117D+00 EE= 3.090250294725D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:03:28 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 0.12422165D+02 **** Warning!!: The largest beta MO coefficient is 0.12422165D+02 Leave Link 801 at Tue Feb 23 10:03:28 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -1.779265748936635 Root 2 : 6.910735891451851 Root 3 : 10.378835576517630 Root 4 : 11.106941948447280 Root 5 : 12.051345682293420 Root 6 : 12.828874445119450 Root 7 : 12.960198070401900 Root 8 : 14.099449487599960 Root 9 : 14.099449487610750 Root 10 : 15.001853489590650 Root 11 : 15.868471277040880 Root 12 : 15.868471277050040 Root 13 : 16.206999984507740 Root 14 : 16.206999989782280 Root 15 : 17.521161313431630 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.003335918168066 Root 5 not converged, maximum delta is 0.001379115629482 Root 6 not converged, maximum delta is 0.003789113493925 Root 7 not converged, maximum delta is 0.004498126622127 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.003689957817911 Root 11 not converged, maximum delta is 0.002005982119164 Root 12 not converged, maximum delta is 0.002005982119160 Root 13 not converged, maximum delta is 0.022619710543176 Root 14 not converged, maximum delta is 0.022620834332205 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.779325322745143 Change is -0.000059573808508 Root 2 : 6.910614095346388 Change is -0.000121796105462 Root 3 : 10.378500469118740 Change is -0.000335107398884 Root 4 : 11.106308927429520 Change is -0.000633021017764 Root 5 : 12.051056610455900 Change is -0.000289071837523 Root 6 : 12.827243245147060 Change is -0.001631199972397 Root 7 : 12.959515677037240 Change is -0.000682393364665 Root 8 : 14.099253868824330 Change is -0.000195618775632 Root 9 : 14.099253868835040 Change is -0.000195618775704 Root 10 : 15.000252528539280 Change is -0.001600961051375 Root 11 : 15.868419726358420 Change is -0.000051550682460 Root 12 : 15.868419726367620 Change is -0.000051550682412 Root 13 : 16.206806247710690 Change is -0.000193736797052 Root 14 : 16.206806247760260 Change is -0.000193742022023 Root 15 : 17.521006746024010 Change is -0.000154567407626 Iteration 3 Dimension 39 NMult 30 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 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.123535069555041 Root 14 not converged, maximum delta is 0.123534889106125 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.779325469192913 Change is -0.000000146447770 Root 2 : 6.910614036441906 Change is -0.000000058904482 Root 3 : 10.378500381383970 Change is -0.000000087734775 Root 4 : 11.106293633659540 Change is -0.000015293769979 Root 5 : 12.051056342624970 Change is -0.000000267830926 Root 6 : 12.827238636648050 Change is -0.000004608499005 Root 7 : 12.959504762589170 Change is -0.000010914448064 Root 8 : 14.099253867452870 Change is -0.000000001371457 Root 9 : 14.099253867463590 Change is -0.000000001371457 Root 10 : 15.000250264991190 Change is -0.000002263548085 Root 11 : 15.868419635007510 Change is -0.000000091350912 Root 12 : 15.868419635016710 Change is -0.000000091350918 Root 13 : 16.206805755638080 Change is -0.000000492072614 Root 14 : 16.206805755646790 Change is -0.000000492113465 Root 15 : 17.521006745963110 Change is -0.000000000060893 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 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= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 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= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 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= 8 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= 2.000 S2= 2.000 ExtSpn: IState= 9 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= 10 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= 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= 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= 1.000 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=-1.67D-15 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 3.4098 11.6268 1.9685 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.5688 0.3236 0.1027 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 1.2941 -0.6846 0.0000 2.1434 0.8333 12 0.6846 1.2941 0.0000 2.1434 0.8333 13 0.0000 0.0000 0.0000 0.0000 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 -0.2143 0.0459 0.1206 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.1406 0.0198 0.0277 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 -0.5411 0.2863 0.0000 0.3748 0.4284 12 -0.2863 -0.5411 0.0000 0.3748 0.4284 13 0.0000 0.0000 0.0000 0.0000 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 -0.6898 -1.3038 0.0000 12 1.3038 -0.6898 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.2204 -1.3025 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 -1.0327 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 -0.8442 -0.8442 -0.4514 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.6777 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 -0.0643 -0.0643 -2.7185 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 -1.3038 0.6898 12 0.0000 0.0000 0.0000 0.0000 -0.6898 -1.3038 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 -1.6240 0.2748 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 11 631.2350 -631.2350 0.0000 0.0000 12 -631.2350 631.2350 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 -0.7308 0.7308 0.4872 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.0800 -0.0800 -0.0533 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 -0.7003 -0.1960 0.0000 0.8963 0.5975 12 -0.1960 -0.7003 0.0000 0.8963 0.5975 13 0.0000 0.0000 0.0000 0.0000 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 -1.7793 eV -696.80 nm f=-0.0000 =2.000 1A -> 2A 0.70201 1B -> 2B -0.70201 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00285238266 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 6.9106 eV 179.41 nm f=1.9685 =0.000 1A -> 2A 0.67457 1A -> 4A -0.20934 1B -> 2B 0.67457 1B -> 4B -0.20934 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.3785 eV 119.46 nm f=0.0000 =2.000 1A -> 3A 0.70027 1B -> 3B -0.70027 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.1063 eV 111.63 nm f=0.0000 =2.000 1A -> 4A 0.70064 1B -> 4B -0.70064 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.0511 eV 102.88 nm f=0.0000 =0.000 1A -> 3A 0.70605 1B -> 3B 0.70605 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.8272 eV 96.66 nm f=0.0000 =2.000 1A -> 5A -0.70120 1B -> 5B 0.70120 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.9595 eV 95.67 nm f=0.1027 =0.000 1A -> 2A 0.20837 1A -> 4A 0.67526 1B -> 2B 0.20837 1B -> 4B 0.67526 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.0993 eV 87.94 nm f=0.0000 =2.000 1A -> 6A -0.70582 1B -> 7B 0.70582 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.0993 eV 87.94 nm f=0.0000 =2.000 1A -> 7A -0.70582 1B -> 6B 0.70582 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.0003 eV 82.65 nm f=0.0000 =0.000 1A -> 5A -0.70609 1B -> 5B -0.70609 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 15.8684 eV 78.13 nm f=0.8333 =0.000 1A -> 6A 0.56755 1A -> 7A -0.42176 1B -> 6B -0.42176 1B -> 7B 0.56755 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.8684 eV 78.13 nm f=0.8333 =0.000 1A -> 6A 0.42176 1A -> 7A 0.56755 1B -> 6B 0.56755 1B -> 7B 0.42176 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 16.2068 eV 76.50 nm f=0.0000 =2.000 1A -> 8A -0.70550 1B -> 8B 0.70550 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 16.2068 eV 76.50 nm f=0.0000 =2.000 1A -> 9A 0.70550 1B -> 9B -0.70550 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 17.5210 eV 70.76 nm f=0.0000 =0.000 1A -> 8A -0.55648 1A -> 9A 0.43625 1B -> 8B -0.55648 1B -> 9B 0.43625 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:03:34 2021, MaxMem= 33554432 cpu: 5.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 42 4.913288 Leave Link 108 at Tue Feb 23 10:03:34 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 Feb 23 10:03:34 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:03:34 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 Feb 23 10:03:34 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:03:34 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:03:34 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.749973112499713 Leave Link 401 at Tue Feb 23 10:03:35 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=14338302. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.933985246187919 DIIS: error= 5.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.933985246187919 IErMin= 1 ErrMin= 5.33D-04 ErrMax= 5.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-06 BMatP= 7.38D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.499 Goal= None Shift= 0.000 Gap= 1.499 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=9.33D-04 OVMax= 1.69D-03 Cycle 2 Pass 0 IDiag 1: E=-0.933989283118115 Delta-E= -0.000004036930 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.933989283118115 IErMin= 2 ErrMin= 2.41D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-08 BMatP= 7.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-01 0.105D+01 Coeff: -0.492D-01 0.105D+01 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=6.22D-06 MaxDP=1.38D-04 DE=-4.04D-06 OVMax= 1.59D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.933993044256226 Delta-E= -0.000003761138 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.933993044256226 IErMin= 1 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-09 BMatP= 9.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=6.22D-06 MaxDP=1.38D-04 DE=-3.76D-06 OVMax= 2.20D-05 Cycle 4 Pass 1 IDiag 1: E=-0.933993045990224 Delta-E= -0.000000001734 Rises=F Damp=F DIIS: error= 9.68D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.933993045990224 IErMin= 2 ErrMin= 9.68D-07 ErrMax= 9.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-11 BMatP= 9.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-01 0.106D+01 Coeff: -0.638D-01 0.106D+01 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=2.76D-06 DE=-1.73D-09 OVMax= 2.62D-06 Cycle 5 Pass 1 IDiag 1: E=-0.933993046004493 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 6.57D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.933993046004493 IErMin= 3 ErrMin= 6.57D-08 ErrMax= 6.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 4.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-02-0.105D+00 0.110D+01 Coeff: 0.495D-02-0.105D+00 0.110D+01 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.42D-07 DE=-1.43D-11 OVMax= 2.17D-07 Cycle 6 Pass 1 IDiag 1: E=-0.933993046004505 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.23D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.933993046004505 IErMin= 4 ErrMin= 1.23D-08 ErrMax= 1.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-15 BMatP= 1.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-03-0.123D-01 0.114D+00 0.897D+00 Coeff: 0.588D-03-0.123D-01 0.114D+00 0.897D+00 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.03D-09 MaxDP=2.24D-08 DE=-1.27D-14 OVMax= 1.27D-07 SCF Done: E(UCAM-B3LYP) = -0.933993046005 A.U. after 6 cycles NFock= 6 Conv=0.10D-08 -V/T= 2.2457 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.497798473358D-01 PE=-2.192854415718D+00 EE= 3.055518267665D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:03:36 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 0.12419826D+02 **** Warning!!: The largest beta MO coefficient is 0.12419826D+02 Leave Link 801 at Tue Feb 23 10:03:36 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 13 was old state 14 New state 14 was old state 13 Excitation Energies [eV] at current iteration: Root 1 : -1.878649104722018 Root 2 : 6.885020364424419 Root 3 : 10.315104349152440 Root 4 : 11.067867971360400 Root 5 : 12.012153553492120 Root 6 : 12.758763920429250 Root 7 : 12.922345765596790 Root 8 : 14.136210529217910 Root 9 : 14.136210529229820 Root 10 : 14.883738636036350 Root 11 : 15.885053234978110 Root 12 : 15.885053234985470 Root 13 : 16.094846870286740 Root 14 : 16.094846871027450 Root 15 : 17.414594919192420 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001148373159470 Root 4 not converged, maximum delta is 0.003367455213884 Root 5 not converged, maximum delta is 0.001236957494528 Root 6 not converged, maximum delta is 0.003888192435062 Root 7 not converged, maximum delta is 0.004556467803927 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.003820749112341 Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.088607085991636 Root 14 not converged, maximum delta is 0.088608387908979 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.878704521981643 Change is -0.000055417259624 Root 2 : 6.884900685480092 Change is -0.000119678944327 Root 3 : 10.314770538323110 Change is -0.000333810829338 Root 4 : 11.067237204302880 Change is -0.000630767057518 Root 5 : 12.011874651674350 Change is -0.000278901817776 Root 6 : 12.757199973247590 Change is -0.001563947181659 Root 7 : 12.921648187404490 Change is -0.000697578192299 Root 8 : 14.136003496421350 Change is -0.000207032796565 Root 9 : 14.136003496433230 Change is -0.000207032796589 Root 10 : 14.882271992810740 Change is -0.001466643225613 Root 11 : 15.885001720008630 Change is -0.000051514969480 Root 12 : 15.885001720015960 Change is -0.000051514969516 Root 13 : 16.094657531298530 Change is -0.000189338988209 Root 14 : 16.094657531334200 Change is -0.000189339693255 Root 15 : 17.414483975449080 Change is -0.000110943743333 Iteration 3 Dimension 38 NMult 30 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 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.061161699947374 Root 14 not converged, maximum delta is 0.061162072864684 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.878704651616399 Change is -0.000000129634757 Root 2 : 6.884900641047595 Change is -0.000000044432497 Root 3 : 10.314768770355930 Change is -0.000001767967175 Root 4 : 11.067221275186630 Change is -0.000015929116251 Root 5 : 12.011874328917350 Change is -0.000000322757002 Root 6 : 12.757196482120930 Change is -0.000003491126659 Root 7 : 12.921636419564650 Change is -0.000011767839838 Root 8 : 14.136003496421410 Change is 0.000000000000060 Root 9 : 14.136003496433260 Change is 0.000000000000036 Root 10 : 14.882270919558750 Change is -0.000001073251986 Root 11 : 15.885001720008570 Change is -0.000000000000054 Root 12 : 15.885001720015970 Change is 0.000000000000012 Root 13 : 16.094657024061920 Change is -0.000000507236611 Root 14 : 16.094657024072720 Change is -0.000000507261475 Root 15 : 17.414483975446840 Change is -0.000000000002248 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2.000 S2= 2.000 ExtSpn: IState= 2 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= 3 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= 4 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= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 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= 7 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= 8 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= 9 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= 10 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= 11 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 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= 0.000 S2= 0.000 ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 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= 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= 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 3.4693 12.0364 2.0303 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.5821 0.3389 0.1073 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 1.4626 -0.0592 0.0000 2.1427 0.8339 12 0.0592 1.4626 0.0000 2.1427 0.8339 13 0.0000 0.0000 0.0000 0.0000 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 -0.2071 0.0429 0.1130 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.1454 0.0211 0.0297 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 -0.6112 0.0247 0.0000 0.3742 0.4274 12 -0.0247 -0.6112 0.0000 0.3742 0.4274 13 0.0000 0.0000 0.0000 0.0000 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 -0.0608 -1.5016 0.0000 12 1.5016 -0.0608 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.2261 -1.3362 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 -1.0173 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 -0.8354 -0.8354 -0.4086 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.7145 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 -0.0855 -0.0855 -2.7686 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 -1.5016 0.0608 12 0.0000 0.0000 0.0000 0.0000 -0.0608 -1.5016 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 -1.6413 0.2777 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 62.8510 -62.8515 0.0000 -0.0002 12 -62.8515 62.8510 0.0000 -0.0002 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 -0.7183 0.7183 0.4789 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.0847 -0.0847 -0.0564 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 -0.8940 -0.0015 0.0000 0.8955 0.5970 12 -0.0015 -0.8940 0.0000 0.8955 0.5970 13 0.0000 0.0000 0.0000 0.0000 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 -1.8787 eV -659.95 nm f=-0.0000 =2.000 1A -> 2A 0.70214 1B -> 2B -0.70214 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00303417457 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 6.8849 eV 180.08 nm f=2.0303 =0.000 1A -> 2A 0.67409 1A -> 4A -0.21074 1B -> 2B 0.67409 1B -> 4B -0.21074 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.3148 eV 120.20 nm f=0.0000 =2.000 1A -> 3A 0.69911 1B -> 3B -0.69911 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.0672 eV 112.03 nm f=0.0000 =2.000 1A -> 4A 0.70079 1B -> 4B -0.70079 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.0119 eV 103.22 nm f=0.0000 =0.000 1A -> 3A 0.70600 1B -> 3B 0.70600 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.7572 eV 97.19 nm f=0.0000 =2.000 1A -> 5A -0.70014 1B -> 5B 0.70014 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.9216 eV 95.95 nm f=0.1073 =0.000 1A -> 2A 0.20970 1A -> 4A 0.67481 1B -> 2B 0.20970 1B -> 4B 0.67481 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.1360 eV 87.71 nm f=0.0000 =2.000 1A -> 6A -0.65156 1A -> 7A -0.27392 1B -> 6B 0.27392 1B -> 7B 0.65156 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.1360 eV 87.71 nm f=0.0000 =2.000 1A -> 6A 0.27392 1A -> 7A -0.65156 1B -> 6B 0.65156 1B -> 7B -0.27392 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.8823 eV 83.31 nm f=0.0000 =0.000 1A -> 5A -0.70604 1B -> 5B -0.70604 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 15.8850 eV 78.05 nm f=0.8339 =0.000 1A -> 6A 0.67289 1A -> 7A 0.21729 1B -> 6B 0.21729 1B -> 7B 0.67289 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.8850 eV 78.05 nm f=0.8339 =0.000 1A -> 6A -0.21729 1A -> 7A 0.67289 1B -> 6B 0.67289 1B -> 7B -0.21729 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 16.0947 eV 77.03 nm f=0.0000 =2.000 1A -> 8A -0.39377 1A -> 9A -0.58687 1B -> 8B 0.58687 1B -> 9B 0.39377 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 16.0947 eV 77.03 nm f=0.0000 =2.000 1A -> 8A 0.58687 1A -> 9A -0.39377 1B -> 8B 0.39377 1B -> 9B -0.58687 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 17.4145 eV 71.20 nm f=0.0000 =0.000 1A -> 8A 0.38546 1A -> 9A -0.59279 1B -> 8B -0.59279 1B -> 9B 0.38546 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:03:42 2021, MaxMem= 33554432 cpu: 5.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 43 5.007774 Leave Link 108 at Tue Feb 23 10:03:42 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 2.650000( 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 Feb 23 10:03:42 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 0.1996895127 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:03:42 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= 1.73D-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 Feb 23 10:03:42 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:03:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:03:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.747881590807227 Leave Link 401 at Tue Feb 23 10:03:42 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14338274. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.930666166262748 DIIS: error= 4.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.930666166262748 IErMin= 1 ErrMin= 4.94D-04 ErrMax= 4.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-06 BMatP= 6.53D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.473 Goal= None Shift= 0.000 Gap= 1.473 Goal= None Shift= 0.000 RMSDP=3.93D-05 MaxDP=9.10D-04 OVMax= 1.60D-03 Cycle 2 Pass 0 IDiag 1: E=-0.930669791192666 Delta-E= -0.000003624930 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.930669791192666 IErMin= 2 ErrMin= 2.40D-05 ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-08 BMatP= 6.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-01 0.105D+01 Coeff: -0.492D-01 0.105D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=1.35D-04 DE=-3.62D-06 OVMax= 1.52D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.930671722895005 Delta-E= -0.000001931702 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.930671722895005 IErMin= 1 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=1.35D-04 DE=-1.93D-06 OVMax= 2.79D-05 Cycle 4 Pass 1 IDiag 1: E=-0.930671725724543 Delta-E= -0.000000002830 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.930671725724543 IErMin= 2 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-11 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-01 0.107D+01 Coeff: -0.656D-01 0.107D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=3.53D-06 DE=-2.83D-09 OVMax= 4.56D-06 Cycle 5 Pass 1 IDiag 1: E=-0.930671725745647 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 5.86D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.930671725745647 IErMin= 3 ErrMin= 5.86D-07 ErrMax= 5.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-12 BMatP= 8.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.221D+00 0.794D+00 Coeff: -0.148D-01 0.221D+00 0.794D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=4.39D-08 MaxDP=9.19D-07 DE=-2.11D-11 OVMax= 5.49D-06 Cycle 6 Pass 1 IDiag 1: E=-0.930671725738920 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 8.93D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.930671725745647 IErMin= 3 ErrMin= 5.86D-07 ErrMax= 8.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 6.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-02-0.717D-01 0.632D+00 0.436D+00 Coeff: 0.343D-02-0.717D-01 0.632D+00 0.436D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=5.43D-07 DE= 6.73D-12 OVMax= 3.32D-06 Cycle 7 Pass 1 IDiag 1: E=-0.930671725750912 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.56D-09 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.930671725750912 IErMin= 5 ErrMin= 2.56D-09 ErrMax= 2.56D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-16 BMatP= 6.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-03 0.552D-02-0.584D-01-0.384D-01 0.109D+01 Coeff: -0.257D-03 0.552D-02-0.584D-01-0.384D-01 0.109D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=3.57D-10 MaxDP=4.89D-09 DE=-1.20D-11 OVMax= 8.82D-09 SCF Done: E(UCAM-B3LYP) = -0.930671725751 A.U. after 7 cycles NFock= 7 Conv=0.36D-09 -V/T= 2.2384 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.515405672004D-01 PE=-2.184119171310D+00 EE= 3.022173656835D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:03:44 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 0.12411897D+02 **** Warning!!: The largest beta MO coefficient is 0.12411897D+02 Leave Link 801 at Tue Feb 23 10:03:44 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -1.972898126323946 Root 2 : 6.862105847297660 Root 3 : 10.247975876635310 Root 4 : 11.031317893252570 Root 5 : 11.971757759638360 Root 6 : 12.708633369115990 Root 7 : 12.888053145417990 Root 8 : 14.172707834708920 Root 9 : 14.172707834718540 Root 10 : 14.783144632417450 Root 11 : 15.902987863735050 Root 12 : 15.902987863743820 Root 13 : 15.988024247896660 Root 14 : 15.988024248139460 Root 15 : 17.313045399979600 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001190702471166 Root 4 not converged, maximum delta is 0.003392313281428 Root 5 not converged, maximum delta is 0.001060925210125 Root 6 not converged, maximum delta is 0.003926578816094 Root 7 not converged, maximum delta is 0.004610758587467 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.003870341216093 Root 11 has converged. Root 12 has converged. New state 13 was old state 14 Root 13 not converged, maximum delta is 0.325273124924527 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.325274005398397 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.972948634018655 Change is -0.000050507694710 Root 2 : 6.861987378974289 Change is -0.000118468323371 Root 3 : 10.247685967665020 Change is -0.000289908970282 Root 4 : 11.030683079400340 Change is -0.000634813852222 Root 5 : 11.971490846259680 Change is -0.000266913378676 Root 6 : 12.707093507004990 Change is -0.001539862110997 Root 7 : 12.887330568102110 Change is -0.000722577315879 Root 8 : 14.172510236562810 Change is -0.000197598146105 Root 9 : 14.172510236572460 Change is -0.000197598146081 Root 10 : 14.781752596743850 Change is -0.001392035673596 Root 11 : 15.902933063338490 Change is -0.000054800396567 Root 12 : 15.902933063347290 Change is -0.000054800396525 Root 13 : 15.987861234217920 Change is -0.000163013921540 Root 14 : 15.987861234275700 Change is -0.000163013620962 Root 15 : 17.312932736134770 Change is -0.000112663844830 Iteration 3 Dimension 38 NMult 30 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 0.003762863718428 Root 9 not converged, maximum delta is 0.003762863718421 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.022764160146093 Root 14 not converged, maximum delta is 0.022763581489090 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.972948747205985 Change is -0.000000113187330 Root 2 : 6.861987345572053 Change is -0.000000033402236 Root 3 : 10.247684250889910 Change is -0.000001716775111 Root 4 : 11.030666293424660 Change is -0.000016785975682 Root 5 : 11.971490452636680 Change is -0.000000393622996 Root 6 : 12.707090631291240 Change is -0.000002875713755 Root 7 : 12.887317492475820 Change is -0.000013075626281 Root 8 : 14.172510236562800 Change is -0.000000000000012 Root 9 : 14.172510236572410 Change is -0.000000000000054 Root 10 : 14.781752041342800 Change is -0.000000555401055 Root 11 : 15.902933063338440 Change is -0.000000000000042 Root 12 : 15.902933063347250 Change is -0.000000000000036 Root 13 : 15.987860934176810 Change is -0.000000300041108 Root 14 : 15.987860934199190 Change is -0.000000300076509 Root 15 : 17.312932736083510 Change is -0.000000000051268 Iteration 4 Dimension 40 NMult 38 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.002871371754774 Root 9 not converged, maximum delta is 0.002871371754767 Root 10 has converged. Root 11 not converged, maximum delta is 0.004027275615935 Root 12 not converged, maximum delta is 0.004027275615934 Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.972948747206016 Change is -0.000000000000030 Root 2 : 6.861987345572065 Change is 0.000000000000012 Root 3 : 10.247684250889900 Change is -0.000000000000012 Root 4 : 11.030666293424660 Change is 0.000000000000000 Root 5 : 11.971490452636710 Change is 0.000000000000030 Root 6 : 12.707090631291210 Change is -0.000000000000030 Root 7 : 12.887317492475830 Change is 0.000000000000006 Root 8 : 14.172509681606570 Change is -0.000000554956232 Root 9 : 14.172509681616170 Change is -0.000000554956232 Root 10 : 14.781752041342810 Change is 0.000000000000012 Root 11 : 15.902933063336960 Change is -0.000000000001480 Root 12 : 15.902933063345740 Change is -0.000000000001511 Root 13 : 15.987860934176820 Change is 0.000000000000012 Root 14 : 15.987860934199320 Change is 0.000000000000127 Root 15 : 17.312932736083480 Change is -0.000000000000030 Convergence on energies, max DE= 5.55D-07. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 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= 2.000 S2= 2.000 ExtSpn: IState= 5 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= 6 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= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 3.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 8 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= 9 X2= 1.000 Y2= 0.000 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= 10 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= 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= 0.000 S2= 0.000 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= 0.000 S2= 0.000 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= 2.000 S2= 2.000 ExtSpn: IState= 14 X2= 1.000 Y2= 0.000 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= 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 3.5288 12.4522 2.0934 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.5965 0.3559 0.1124 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 1.1672 -0.8827 0.0000 2.1416 0.8344 12 0.8827 1.1672 0.0000 2.1416 0.8344 13 0.0000 0.0000 0.0000 0.0000 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 -0.2000 0.0400 0.1057 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.1499 0.0225 0.0316 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 -0.4876 0.3687 0.0000 0.3738 0.4264 12 -0.3687 -0.4876 0.0000 0.3738 0.4264 13 0.0000 0.0000 0.0000 0.0000 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 -0.9233 -1.2210 0.0000 12 1.2210 -0.9233 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 15 -0.2317 -1.3697 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.0014 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 -0.8258 -0.8258 -0.3595 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.7505 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 -0.1069 -0.1069 -2.8215 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 -1.2210 0.9233 12 0.0000 0.0000 0.0000 0.0000 -0.9233 -1.2210 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 -1.6591 0.2807 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 11 762.1289 -762.1288 0.0000 0.0001 12 -762.1288 762.1289 0.0000 0.0001 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 -0.7056 0.7056 0.4704 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.0894 -0.0894 -0.0596 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 -0.5692 -0.3255 0.0000 0.8947 0.5964 12 -0.3255 -0.5692 0.0000 0.8947 0.5964 13 0.0000 0.0000 0.0000 0.0000 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 -1.9729 eV -628.42 nm f=-0.0000 =2.000 1A -> 2A 0.70226 1B -> 2B -0.70226 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00317626125 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 6.8620 eV 180.68 nm f=2.0934 =0.000 1A -> 2A 0.67360 1A -> 4A -0.21218 1B -> 2B 0.67360 1B -> 4B -0.21218 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.2477 eV 120.99 nm f=0.0000 =2.000 1A -> 3A 0.69811 1A -> 5A 0.10274 1B -> 3B -0.69811 1B -> 5B -0.10274 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.0307 eV 112.40 nm f=0.0000 =2.000 1A -> 4A 0.70092 1B -> 4B -0.70092 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.9715 eV 103.57 nm f=0.0000 =0.000 1A -> 3A 0.70593 1B -> 3B 0.70593 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.7071 eV 97.57 nm f=0.0000 =2.000 1A -> 3A 0.10354 1A -> 5A -0.69920 1B -> 3B -0.10354 1B -> 5B 0.69920 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.8873 eV 96.21 nm f=0.1124 =0.000 1A -> 2A 0.21106 1A -> 4A 0.67434 1B -> 2B 0.21106 1B -> 4B 0.67434 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.1725 eV 87.48 nm f=0.0000 =2.000 1A -> 6A -0.11691 1A -> 7A -0.69706 1B -> 6B 0.10453 1B -> 7B 0.69902 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.1725 eV 87.48 nm f=0.0000 =2.000 1A -> 6A -0.69706 1A -> 7A 0.11691 1B -> 6B 0.69902 1B -> 7B -0.10453 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.7818 eV 83.88 nm f=0.0000 =0.000 1A -> 5A -0.70598 1B -> 5B -0.70598 Excited state symmetry could not be determined. Excited State 11: 1.000-?Sym 15.9029 eV 77.96 nm f=0.8344 =0.000 1A -> 6A -0.39203 1A -> 7A 0.58848 1B -> 6B -0.40240 1B -> 7B 0.58144 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.9029 eV 77.96 nm f=0.8344 =0.000 1A -> 6A 0.58848 1A -> 7A 0.39203 1B -> 6B 0.58144 1B -> 7B 0.40240 Excited state symmetry could not be determined. Excited State 13: 3.000-?Sym 15.9879 eV 77.55 nm f=0.0000 =2.000 1A -> 8A 0.32736 1A -> 9A 0.62635 1B -> 8B 0.60898 1B -> 9B -0.35864 Excited state symmetry could not be determined. Excited State 14: 3.000-?Sym 15.9879 eV 77.55 nm f=0.0000 =2.000 1A -> 8A -0.62635 1A -> 9A 0.32736 1B -> 8B 0.35863 1B -> 9B 0.60899 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 17.3129 eV 71.61 nm f=0.0000 =0.000 1A -> 8A -0.42053 1A -> 9A 0.56845 1B -> 8B -0.58900 1B -> 9B -0.39123 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:03:50 2021, MaxMem= 33554432 cpu: 6.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 44 5.102261 Leave Link 108 at Tue Feb 23 10:03:50 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 2.700000( 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 Feb 23 10:03:50 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 0.1959915587 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:03:50 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= 1.73D-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 Feb 23 10:03:50 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:03:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:03:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.745887814962656 Leave Link 401 at Tue Feb 23 10:03:51 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=14338247. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.927490581556691 DIIS: error= 4.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.927490581556691 IErMin= 1 ErrMin= 4.60D-04 ErrMax= 4.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-06 BMatP= 5.78D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.450 Goal= None Shift= 0.000 Gap= 1.450 Goal= None Shift= 0.000 RMSDP=3.86D-05 MaxDP=8.87D-04 OVMax= 1.53D-03 Cycle 2 Pass 0 IDiag 1: E=-0.927493832880832 Delta-E= -0.000003251324 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.927493832880832 IErMin= 2 ErrMin= 2.42D-05 ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 5.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-01 0.105D+01 Coeff: -0.491D-01 0.105D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.91D-06 MaxDP=1.32D-04 DE=-3.25D-06 OVMax= 1.45D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.927493192519584 Delta-E= 0.000000640361 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.927493192519584 IErMin= 1 ErrMin= 1.85D-05 ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 2.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.91D-06 MaxDP=1.32D-04 DE= 6.40D-07 OVMax= 3.23D-05 Cycle 4 Pass 1 IDiag 1: E=-0.927493196446693 Delta-E= -0.000000003927 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.927493196446693 IErMin= 2 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 2.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.691D-01 0.107D+01 Coeff: -0.691D-01 0.107D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=4.00D-06 DE=-3.93D-09 OVMax= 3.91D-06 Cycle 5 Pass 1 IDiag 1: E=-0.927493196483143 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 9.97D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.927493196483143 IErMin= 3 ErrMin= 9.97D-08 ErrMax= 9.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-13 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-02-0.100D+00 0.110D+01 Coeff: 0.504D-02-0.100D+00 0.110D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=2.23D-07 DE=-3.65D-11 OVMax= 3.04D-07 Cycle 6 Pass 1 IDiag 1: E=-0.927493196483369 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.39D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.927493196483369 IErMin= 4 ErrMin= 4.39D-09 ErrMax= 4.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-16 BMatP= 3.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-03 0.774D-02-0.102D+00 0.109D+01 Coeff: -0.378D-03 0.774D-02-0.102D+00 0.109D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=6.77D-10 MaxDP=1.05D-08 DE=-2.26D-13 OVMax= 1.42D-08 SCF Done: E(UCAM-B3LYP) = -0.927493196483 A.U. after 6 cycles NFock= 6 Conv=0.68D-09 -V/T= 2.2311 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.533777338985D-01 PE=-2.175878543146D+00 EE= 2.990160540274D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:03:52 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 0.12399840D+02 **** Warning!!: The largest beta MO coefficient is 0.12399840D+02 Leave Link 801 at Tue Feb 23 10:03:52 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 11 was old state 13 New state 12 was old state 14 New state 13 was old state 11 New state 14 was old state 12 Excitation Energies [eV] at current iteration: Root 1 : -2.062321737474334 Root 2 : 6.841750936911495 Root 3 : 10.177962678726020 Root 4 : 10.997004438181980 Root 5 : 11.929547548172680 Root 6 : 12.678408032151670 Root 7 : 12.856944457421530 Root 8 : 14.208666121426200 Root 9 : 14.208666121435220 Root 10 : 14.701560564564310 Root 11 : 15.886444401261310 Root 12 : 15.886444401288210 Root 13 : 15.921860092927880 Root 14 : 15.921860092937960 Root 15 : 17.216418538194940 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 496803 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001293399272434 Root 4 not converged, maximum delta is 0.003403856274247 Root 5 not converged, maximum delta is 0.001136541489025 Root 6 not converged, maximum delta is 0.003895078485604 Root 7 not converged, maximum delta is 0.004674128495494 Root 8 not converged, maximum delta is 0.001055071344619 Root 9 not converged, maximum delta is 0.001055071344623 Root 10 not converged, maximum delta is 0.003678009877636 Root 11 not converged, maximum delta is 0.033219697949655 Root 12 not converged, maximum delta is 0.033220386857710 Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.062374505130121 Change is -0.000052767655787 Root 2 : 6.841633131961963 Change is -0.000117804949532 Root 3 : 10.177695070485500 Change is -0.000267608240528 Root 4 : 10.996362335418850 Change is -0.000642102763136 Root 5 : 11.929256602356420 Change is -0.000290945816256 Root 6 : 12.676869950853090 Change is -0.001538081298580 Root 7 : 12.856189844198020 Change is -0.000754613223512 Root 8 : 14.208423541302410 Change is -0.000242580123782 Root 9 : 14.208423541311450 Change is -0.000242580123770 Root 10 : 14.700232556483720 Change is -0.001328008080586 Root 11 : 15.886252530717290 Change is -0.000191870544019 Root 12 : 15.886252530725650 Change is -0.000191870562563 Root 13 : 15.921803887403580 Change is -0.000056205524309 Root 14 : 15.921803887413630 Change is -0.000056205524336 Root 15 : 17.216228526815410 Change is -0.000190011379530 Iteration 3 Dimension 40 NMult 30 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001630078134214 Root 9 not converged, maximum delta is 0.001630078134211 Root 10 has converged. Root 11 not converged, maximum delta is 0.225245288857046 Root 12 not converged, maximum delta is 0.225244758028147 Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.062374582311681 Change is -0.000000077181560 Root 2 : 6.841633105598468 Change is -0.000000026363495 Root 3 : 10.177693333831080 Change is -0.000001736654416 Root 4 : 10.996344143851200 Change is -0.000018191567646 Root 5 : 11.929256164513130 Change is -0.000000437843291 Root 6 : 12.676867303732610 Change is -0.000002647120482 Root 7 : 12.856175166568090 Change is -0.000014677629927 Root 8 : 14.208422979086900 Change is -0.000000562215511 Root 9 : 14.208422979095910 Change is -0.000000562215541 Root 10 : 14.700204881147400 Change is -0.000027675336324 Root 11 : 15.886252004134350 Change is -0.000000526582943 Root 12 : 15.886252004139970 Change is -0.000000526585680 Root 13 : 15.921803887403570 Change is -0.000000000000009 Root 14 : 15.921803887413660 Change is 0.000000000000030 Root 15 : 17.216228526800080 Change is -0.000000000015329 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 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= 4 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= 5 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= 6 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= 2.000 S2= 2.000 ExtSpn: IState= 7 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= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 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= 10 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= 11 X2= 1.000 Y2= 0.000 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= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 13 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= 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 3.5881 12.8743 2.1579 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.6121 0.3747 0.1180 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 1.4205 -0.3497 0.0000 2.1401 0.8348 14 0.3497 1.4205 0.0000 2.1401 0.8348 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 -0.1930 0.0373 0.0988 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.1540 0.0237 0.0335 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 -0.5933 0.1461 0.0000 0.3734 0.4254 14 -0.1461 -0.5933 0.0000 0.3734 0.4254 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 -0.3726 -1.5137 0.0000 14 1.5137 -0.3726 0.0000 15 -0.2375 -1.4030 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 -0.9849 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 -0.8153 -0.8153 -0.3047 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.7857 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 -0.1283 -0.1283 -2.8769 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 -1.5137 0.3726 14 0.0000 0.0000 0.0000 0.0000 -0.3726 -1.5137 15 0.0000 0.0000 0.0000 0.0000 -1.6774 0.2839 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 13 374.3161 -374.3161 0.0000 0.0000 14 -374.3161 374.3161 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 -0.6926 0.6926 0.4618 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.0943 -0.0943 -0.0628 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 -0.8428 -0.0511 0.0000 0.8939 0.5959 14 -0.0511 -0.8428 0.0000 0.8939 0.5959 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 -2.0624 eV -601.17 nm f=-0.0000 =2.000 1A -> 2A 0.70237 1B -> 2B -0.70237 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00328407110 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 6.8416 eV 181.22 nm f=2.1579 =0.000 1A -> 2A 0.67308 1A -> 4A -0.21366 1B -> 2B 0.67308 1B -> 4B -0.21366 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.1777 eV 121.82 nm f=0.0000 =2.000 1A -> 3A 0.69737 1A -> 5A 0.10767 1B -> 3B -0.69737 1B -> 5B -0.10767 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.9963 eV 112.75 nm f=0.0000 =2.000 1A -> 4A 0.70105 1B -> 4B -0.70105 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.9293 eV 103.93 nm f=0.0000 =0.000 1A -> 3A 0.70585 1B -> 3B 0.70585 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.6769 eV 97.80 nm f=0.0000 =2.000 1A -> 3A 0.10832 1A -> 5A -0.69851 1B -> 3B -0.10832 1B -> 5B 0.69851 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.8562 eV 96.44 nm f=0.1180 =0.000 1A -> 2A 0.21244 1A -> 4A 0.67386 1B -> 2B 0.21244 1B -> 4B 0.67386 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.2084 eV 87.26 nm f=0.0000 =2.000 1A -> 6A 0.19333 1A -> 7A -0.67984 1B -> 6B -0.19333 1B -> 7B 0.67984 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.2084 eV 87.26 nm f=0.0000 =2.000 1A -> 6A -0.67984 1A -> 7A -0.19333 1B -> 6B 0.67984 1B -> 7B 0.19333 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.7002 eV 84.34 nm f=0.0000 =0.000 1A -> 5A -0.70591 1B -> 5B -0.70591 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 15.8863 eV 78.04 nm f=0.0000 =2.000 1A -> 8A -0.62704 1A -> 9A 0.32606 1B -> 8B -0.32606 1B -> 9B 0.62704 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.8863 eV 78.04 nm f=0.0000 =2.000 1A -> 8A -0.32606 1A -> 9A -0.62703 1B -> 8B 0.62704 1B -> 9B 0.32606 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 15.9218 eV 77.87 nm f=0.8348 =0.000 1A -> 6A -0.39861 1A -> 7A 0.58404 1B -> 6B -0.39860 1B -> 7B 0.58405 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 15.9218 eV 77.87 nm f=0.8348 =0.000 1A -> 6A 0.58404 1A -> 7A 0.39861 1B -> 6B 0.58405 1B -> 7B 0.39860 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 17.2162 eV 72.02 nm f=0.0000 =0.000 1A -> 8A -0.70459 1B -> 9B -0.70459 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:03:58 2021, MaxMem= 33554432 cpu: 5.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 45 5.196747 Leave Link 108 at Tue Feb 23 10:03:58 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 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 Feb 23 10:03:58 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 0.1924280759 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:03:58 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= 1.74D-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 Feb 23 10:03:58 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:03:58 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:03:58 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.743986949643540 Leave Link 401 at Tue Feb 23 10:03:59 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=14338247. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.924451811882570 DIIS: error= 4.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.924451811882570 IErMin= 1 ErrMin= 4.29D-04 ErrMax= 4.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-06 BMatP= 5.12D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.428 Goal= None Shift= 0.000 Gap= 1.428 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=8.62D-04 OVMax= 1.45D-03 Cycle 2 Pass 0 IDiag 1: E=-0.924454726942234 Delta-E= -0.000002915060 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.924454726942234 IErMin= 2 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 5.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-01 0.105D+01 Coeff: -0.488D-01 0.105D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=1.28D-04 DE=-2.92D-06 OVMax= 1.37D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.924451451930492 Delta-E= 0.000003275012 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.924451451930492 IErMin= 1 ErrMin= 2.19D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=1.28D-04 DE= 3.28D-06 OVMax= 3.53D-05 Cycle 4 Pass 1 IDiag 1: E=-0.924451456954844 Delta-E= -0.000000005024 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.924451456954844 IErMin= 2 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-01 0.107D+01 Coeff: -0.684D-01 0.107D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=4.57D-06 DE=-5.02D-09 OVMax= 4.24D-06 Cycle 5 Pass 1 IDiag 1: E=-0.924451457000192 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.924451457000192 IErMin= 3 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-13 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-02-0.101D+00 0.110D+01 Coeff: 0.509D-02-0.101D+00 0.110D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=2.49D-07 DE=-4.53D-11 OVMax= 3.45D-07 Cycle 6 Pass 1 IDiag 1: E=-0.924451457000591 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.84D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.924451457000591 IErMin= 4 ErrMin= 5.84D-09 ErrMax= 5.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-15 BMatP= 4.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-03 0.632D-02-0.882D-01 0.108D+01 Coeff: -0.311D-03 0.632D-02-0.882D-01 0.108D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.09D-09 MaxDP=2.94D-08 DE=-3.99D-13 OVMax= 8.08D-08 SCF Done: E(UCAM-B3LYP) = -0.924451457001 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.2240 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.552782988201D-01 PE=-2.168100329741D+00 EE= 2.959424980699D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:04:00 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 0.12385127D+02 **** Warning!!: The largest beta MO coefficient is 0.12385127D+02 Leave Link 801 at Tue Feb 23 10:04:00 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -2.147234820314448 Root 2 : 6.823738338056461 Root 3 : 10.105681800194580 Root 4 : 10.964679057081720 Root 5 : 11.884885326751870 Root 6 : 12.667628099092790 Root 7 : 12.828687775000570 Root 8 : 14.243611226355180 Root 9 : 14.243611226363140 Root 10 : 14.640247179594510 Root 11 : 15.789940270667910 Root 12 : 15.789940270678200 Root 13 : 15.941309036667200 Root 14 : 15.941309036672070 Root 15 : 17.124423376154190 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001355004011598 Root 4 not converged, maximum delta is 0.003429114681250 Root 5 not converged, maximum delta is 0.001356074361711 Root 6 not converged, maximum delta is 0.003795789990278 Root 7 not converged, maximum delta is 0.004755595235862 Root 8 not converged, maximum delta is 0.001029672865812 Root 9 not converged, maximum delta is 0.001029672865812 Root 10 not converged, maximum delta is 0.002941746554258 Root 11 not converged, maximum delta is 0.217894347237345 Root 12 not converged, maximum delta is 0.217894567681326 Root 13 not converged, maximum delta is 0.002961917335551 Root 14 not converged, maximum delta is 0.002961917335552 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.147275308310190 Change is -0.000040487995742 Root 2 : 6.823620922798748 Change is -0.000117415257713 Root 3 : 10.105436164953850 Change is -0.000245635240736 Root 4 : 10.964027179717940 Change is -0.000651877363777 Root 5 : 11.884599872586380 Change is -0.000285454165489 Root 6 : 12.666087990166590 Change is -0.001540108926196 Root 7 : 12.827898334030890 Change is -0.000789440969687 Root 8 : 14.243428776422430 Change is -0.000182449932752 Root 9 : 14.243428776430400 Change is -0.000182449932746 Root 10 : 14.639008216635580 Change is -0.001238962958933 Root 11 : 15.789697534694580 Change is -0.000242735973332 Root 12 : 15.789697534701790 Change is -0.000242735976407 Root 13 : 15.941230493183120 Change is -0.000078543484086 Root 14 : 15.941230493187990 Change is -0.000078543484074 Root 15 : 17.124282569679390 Change is -0.000140806474802 Iteration 3 Dimension 42 NMult 30 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 0.023630600401364 Root 9 not converged, maximum delta is 0.023630600401361 Root 10 has converged. Root 11 not converged, maximum delta is 0.045529703323578 Root 12 not converged, maximum delta is 0.045530008996002 Root 13 not converged, maximum delta is 0.001581689922743 Root 14 not converged, maximum delta is 0.001581689922742 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.147275381885948 Change is -0.000000073575758 Root 2 : 6.823620900366344 Change is -0.000000022432403 Root 3 : 10.105434458730310 Change is -0.000001706223533 Root 4 : 10.964007832265280 Change is -0.000019347452664 Root 5 : 11.884599480694100 Change is -0.000000391892279 Root 6 : 12.666085304393090 Change is -0.000002685773507 Root 7 : 12.827881939813100 Change is -0.000016394217792 Root 8 : 14.243428262575020 Change is -0.000000513847414 Root 9 : 14.243428262582870 Change is -0.000000513847529 Root 10 : 14.638795602605850 Change is -0.000212614029731 Root 11 : 15.789696790088560 Change is -0.000000744606011 Root 12 : 15.789696790096970 Change is -0.000000744604814 Root 13 : 15.941230358451940 Change is -0.000000134731176 Root 14 : 15.941230358456960 Change is -0.000000134731031 Root 15 : 17.124282569679420 Change is 0.000000000000030 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 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= 5 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= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 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= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 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= 11 X2= 1.000 Y2= 0.000 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= 1.000 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= 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=-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 3.6472 13.3023 2.2238 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.6287 0.3953 0.1242 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 0.9761 -1.0888 0.0000 2.1383 0.8351 14 1.0888 0.9761 0.0000 2.1383 0.8351 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 -0.1863 0.0347 0.0923 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.1578 0.0249 0.0352 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 -0.4077 0.4548 0.0000 0.3731 0.4246 14 -0.4548 -0.4077 0.0000 0.3731 0.4246 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 -1.1818 -1.0594 0.0000 14 1.0594 -1.1818 0.0000 15 -0.2431 -1.4363 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 -0.9681 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 -0.8042 -0.8042 -0.2450 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.8203 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 -0.1492 -0.1492 -2.9344 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 -1.0594 1.1818 14 0.0000 0.0000 0.0000 0.0000 -1.1818 -1.0594 15 0.0000 0.0000 0.0000 0.0000 -1.6962 0.2870 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 13 815.7325 -815.7325 0.0000 0.0000 14 -815.7326 815.7324 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 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0992 -0.0992 -0.0662 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 -0.3980 -0.4952 0.0000 0.8932 0.5955 14 -0.4952 -0.3980 0.0000 0.8932 0.5955 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 -2.1473 eV -577.40 nm f=-0.0000 =2.000 1A -> 2A 0.70247 1B -> 2B -0.70247 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00336237873 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 6.8236 eV 181.70 nm f=2.2238 =0.000 1A -> 2A 0.67255 1A -> 4A 0.21517 1B -> 2B 0.67255 1B -> 4B 0.21517 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.1054 eV 122.69 nm f=0.0000 =2.000 1A -> 3A 0.69697 1A -> 5A 0.11031 1B -> 3B -0.69697 1B -> 5B -0.11031 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.9640 eV 113.08 nm f=0.0000 =2.000 1A -> 4A -0.70117 1B -> 4B 0.70117 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.8846 eV 104.32 nm f=0.0000 =0.000 1A -> 3A 0.70577 1B -> 3B 0.70577 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.6661 eV 97.89 nm f=0.0000 =2.000 1A -> 3A 0.11081 1A -> 5A -0.69814 1B -> 3B -0.11081 1B -> 5B 0.69814 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.8279 eV 96.65 nm f=0.1242 =0.000 1A -> 2A 0.21385 1A -> 4A -0.67335 1B -> 2B 0.21385 1B -> 4B -0.67335 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.2434 eV 87.05 nm f=0.0000 =2.000 1A -> 6A -0.39380 1A -> 7A -0.58692 1B -> 6B 0.39221 1B -> 7B 0.58799 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.2434 eV 87.05 nm f=0.0000 =2.000 1A -> 6A -0.58692 1A -> 7A 0.39380 1B -> 6B 0.58799 1B -> 7B -0.39221 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.6388 eV 84.70 nm f=0.0000 =0.000 1A -> 5A -0.70583 1B -> 5B -0.70583 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 15.7897 eV 78.52 nm f=0.0000 =2.000 1A -> 8A -0.69093 1A -> 9A 0.14871 1B -> 8B 0.69229 1B -> 9B -0.14222 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.7897 eV 78.52 nm f=0.0000 =2.000 1A -> 8A -0.14871 1A -> 9A -0.69093 1B -> 8B 0.14222 1B -> 9B 0.69229 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 15.9412 eV 77.78 nm f=0.8351 =0.000 1A -> 6A -0.16286 1A -> 7A 0.68809 1B -> 6B -0.16472 1B -> 7B 0.68765 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 15.9412 eV 77.78 nm f=0.8351 =0.000 1A -> 6A 0.68809 1A -> 7A 0.16286 1B -> 6B 0.68765 1B -> 7B 0.16472 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 17.1243 eV 72.40 nm f=0.0000 =0.000 1A -> 8A -0.69087 1A -> 9A 0.15063 1B -> 8B -0.69225 1B -> 9B 0.14415 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:04:06 2021, MaxMem= 33554432 cpu: 5.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 46 5.291233 Leave Link 108 at Tue Feb 23 10:04:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 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 Feb 23 10:04:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1889918602 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:04:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.74D-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 Feb 23 10:04:06 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:04:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:04:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.742174401059721 Leave Link 401 at Tue Feb 23 10:04:06 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=14338247. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.921543244405057 DIIS: error= 4.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.921543244405057 IErMin= 1 ErrMin= 4.02D-04 ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-06 BMatP= 4.54D-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= 1.408 Goal= None Shift= 0.000 Gap= 1.408 Goal= None Shift= 0.000 RMSDP=3.69D-05 MaxDP=8.37D-04 OVMax= 1.38D-03 Cycle 2 Pass 0 IDiag 1: E=-0.921545859767305 Delta-E= -0.000002615362 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.921545859767305 IErMin= 2 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 4.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.105D+01 Coeff: -0.484D-01 0.105D+01 Gap= 0.153 Goal= None Shift= 0.000 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=1.23D-04 DE=-2.62D-06 OVMax= 1.30D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.921540693959535 Delta-E= 0.000005165808 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.921540693959535 IErMin= 1 ErrMin= 2.57D-05 ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-08 BMatP= 4.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.153 Goal= None Shift= 0.000 Gap= 0.153 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 302278 trying DSYEV. RMSDP=5.53D-06 MaxDP=1.23D-04 DE= 5.17D-06 OVMax= 3.75D-05 Cycle 4 Pass 1 IDiag 1: E=-0.921540700359381 Delta-E= -0.000000006400 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.921540700359381 IErMin= 2 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 4.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-01 0.106D+01 Coeff: -0.612D-01 0.106D+01 Gap= 0.153 Goal= None Shift= 0.000 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=5.17D-06 DE=-6.40D-09 OVMax= 5.63D-06 Cycle 5 Pass 1 IDiag 1: E=-0.921540700406994 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 6.64D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.921540700406994 IErMin= 3 ErrMin= 6.64D-07 ErrMax= 6.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-12 BMatP= 1.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.869D-02 0.132D+00 0.877D+00 Coeff: -0.869D-02 0.132D+00 0.877D+00 Gap= 0.153 Goal= None Shift= 0.000 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=6.07D-08 MaxDP=1.35D-06 DE=-4.76D-11 OVMax= 7.46D-06 Cycle 6 Pass 1 IDiag 1: E=-0.921540700386771 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.921540700406994 IErMin= 3 ErrMin= 6.64D-07 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-11 BMatP= 8.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-02-0.743D-01 0.708D+00 0.363D+00 Coeff: 0.341D-02-0.743D-01 0.708D+00 0.363D+00 Gap= 0.153 Goal= None Shift= 0.000 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=8.34D-07 DE= 2.02D-11 OVMax= 5.01D-06 Cycle 7 Pass 1 IDiag 1: E=-0.921540700414298 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 4.34D-09 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.921540700414298 IErMin= 5 ErrMin= 4.34D-09 ErrMax= 4.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-16 BMatP= 8.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-03 0.650D-02-0.769D-01-0.365D-01 0.111D+01 Coeff: -0.292D-03 0.650D-02-0.769D-01-0.365D-01 0.111D+01 Gap= 0.153 Goal= None Shift= 0.000 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=9.44D-10 MaxDP=2.18D-08 DE=-2.75D-11 OVMax= 2.13D-08 SCF Done: E(UCAM-B3LYP) = -0.921540700414 A.U. after 7 cycles NFock= 7 Conv=0.94D-09 -V/T= 2.2170 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.572302181065D-01 PE=-2.160754224731D+00 EE= 2.929914459993D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:04:08 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 0.12369115D+02 **** Warning!!: The largest beta MO coefficient is 0.12369115D+02 Leave Link 801 at Tue Feb 23 10:04:08 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -2.227890503808215 Root 2 : 6.807858870505024 Root 3 : 10.031888667369060 Root 4 : 10.934086221924410 Root 5 : 11.837347921111270 Root 6 : 12.675618249119020 Root 7 : 12.802961308734420 Root 8 : 14.277445594950550 Root 9 : 14.277445594952700 Root 10 : 14.599808102181990 Root 11 : 15.698326754845160 Root 12 : 15.698326755005370 Root 13 : 15.960924322401280 Root 14 : 15.960924322405610 Root 15 : 17.037151415632640 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001373843521394 Root 4 not converged, maximum delta is 0.003467730206217 Root 5 not converged, maximum delta is 0.001483967872612 Root 6 not converged, maximum delta is 0.003603427246362 Root 7 not converged, maximum delta is 0.004854746887102 Root 8 not converged, maximum delta is 0.001232235085603 Root 9 not converged, maximum delta is 0.001232235085603 Root 10 not converged, maximum delta is 0.003888780037788 Root 11 not converged, maximum delta is 0.110831800946579 Root 12 not converged, maximum delta is 0.110839360028860 Root 13 not converged, maximum delta is 0.001391810711982 Root 14 not converged, maximum delta is 0.001391810711977 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.227924199357168 Change is -0.000033695548953 Root 2 : 6.807741725009455 Change is -0.000117145495568 Root 3 : 10.031650611469450 Change is -0.000238055899608 Root 4 : 10.933426231921460 Change is -0.000659990002950 Root 5 : 11.837070838986170 Change is -0.000277082125095 Root 6 : 12.673952473121930 Change is -0.001665775997088 Root 7 : 12.802138797579140 Change is -0.000822511155278 Root 8 : 14.277249495066970 Change is -0.000196099883579 Root 9 : 14.277249495069130 Change is -0.000196099883566 Root 10 : 14.598268997881250 Change is -0.001539104300745 Root 11 : 15.698089179911910 Change is -0.000237574933253 Root 12 : 15.698089180685680 Change is -0.000237574319692 Root 13 : 15.960859231970890 Change is -0.000065090430387 Root 14 : 15.960859231975210 Change is -0.000065090430399 Root 15 : 17.037035407068600 Change is -0.000116008564033 Iteration 3 Dimension 42 NMult 30 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 0.010526742188667 Root 9 not converged, maximum delta is 0.010526742188677 Root 10 has converged. New state 11 was old state 12 Root 11 not converged, maximum delta is 0.047342397811421 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.047340878356881 Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.227924268783148 Change is -0.000000069425979 Root 2 : 6.807741704241342 Change is -0.000000020768113 Root 3 : 10.031648960897100 Change is -0.000001650572357 Root 4 : 10.933405771156350 Change is -0.000020460765114 Root 5 : 11.837070316807890 Change is -0.000000522178276 Root 6 : 12.673948998852600 Change is -0.000003474269328 Root 7 : 12.802120714304530 Change is -0.000018083274612 Root 8 : 14.277249006437690 Change is -0.000000488629288 Root 9 : 14.277249006439760 Change is -0.000000488629373 Root 10 : 14.598240407392550 Change is -0.000028590488700 Root 11 : 15.698088494464580 Change is -0.000000686221099 Root 12 : 15.698088494536860 Change is -0.000000685375048 Root 13 : 15.960859138559190 Change is -0.000000093411705 Root 14 : 15.960859138563620 Change is -0.000000093411590 Root 15 : 17.037035406545010 Change is -0.000000000523600 Iteration 4 Dimension 43 NMult 42 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 0.006577870240257 Root 9 not converged, maximum delta is 0.006577870240270 Root 10 has converged. New state 11 was old state 12 Root 11 not converged, maximum delta is 0.001092329998832 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.001093500142713 Root 13 not converged, maximum delta is 0.005493887024988 Root 14 not converged, maximum delta is 0.005493887024971 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.227924268783163 Change is -0.000000000000015 Root 2 : 6.807741704241354 Change is 0.000000000000012 Root 3 : 10.031648960897110 Change is 0.000000000000012 Root 4 : 10.933405771156390 Change is 0.000000000000048 Root 5 : 11.837070316807910 Change is 0.000000000000012 Root 6 : 12.673948998852600 Change is -0.000000000000006 Root 7 : 12.802120714304560 Change is 0.000000000000030 Root 8 : 14.277249006437750 Change is 0.000000000000060 Root 9 : 14.277249006439880 Change is 0.000000000000127 Root 10 : 14.598240407392620 Change is 0.000000000000073 Root 11 : 15.698088494300600 Change is -0.000000000236266 Root 12 : 15.698088494464610 Change is 0.000000000000030 Root 13 : 15.960859138559190 Change is 0.000000000000006 Root 14 : 15.960859138563500 Change is -0.000000000000121 Root 15 : 17.037035396720160 Change is -0.000000009824848 Convergence on energies, max DE= 9.82D-09. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 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= 5 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= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 8 X2= 1.000 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= 9 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= 10 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= 11 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= 12 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 13 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= 14 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 15 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.67D-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 3.7062 13.7363 2.2910 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.6464 0.4178 0.1310 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 -0.0046 -1.4616 0.0000 2.1363 0.8353 14 1.4616 -0.0046 0.0000 2.1363 0.8353 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 -0.1797 0.0323 0.0860 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.1615 0.0261 0.0369 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 0.0019 0.6106 0.0000 0.3729 0.4238 14 -0.6106 0.0019 0.0000 0.3729 0.4238 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 -1.6155 0.0051 0.0000 14 -0.0051 -1.6155 0.0000 15 -0.2487 -1.4694 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 -0.9508 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 -0.7925 -0.7925 -0.1820 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.8543 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 -0.1692 -0.1692 -2.9935 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 0.0051 1.6155 14 0.0000 0.0000 0.0000 0.0000 -1.6155 0.0051 15 0.0000 0.0000 0.0000 0.0000 -1.7154 0.2903 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -5.2668 5.2668 0.0000 0.0000 14 5.2668 -5.2668 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 -0.6660 0.6660 0.4440 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.1044 -0.1044 -0.0696 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 -0.8925 0.0000 0.8925 0.5950 14 -0.8925 0.0000 0.0000 0.8925 0.5950 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 -2.2279 eV -556.50 nm f=-0.0000 =2.000 1A -> 2A 0.70257 1B -> 2B -0.70257 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00341541433 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 6.8077 eV 182.12 nm f=2.2910 =0.000 1A -> 2A 0.67199 1A -> 4A -0.21673 1B -> 2B 0.67199 1B -> 4B -0.21673 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.0316 eV 123.59 nm f=0.0000 =2.000 1A -> 3A 0.69694 1A -> 5A 0.11062 1B -> 3B -0.69694 1B -> 5B -0.11062 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.9334 eV 113.40 nm f=0.0000 =2.000 1A -> 4A 0.70129 1B -> 4B -0.70129 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.8371 eV 104.74 nm f=0.0000 =0.000 1A -> 3A 0.70569 1B -> 3B 0.70569 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.6739 eV 97.83 nm f=0.0000 =2.000 1A -> 3A 0.11099 1A -> 5A -0.69812 1B -> 3B -0.11099 1B -> 5B 0.69812 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.8021 eV 96.85 nm f=0.1310 =0.000 1A -> 2A 0.21529 1A -> 4A 0.67283 1B -> 2B 0.21529 1B -> 4B 0.67283 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.2772 eV 86.84 nm f=0.0000 =2.000 1A -> 6A -0.26886 1A -> 7A -0.65366 1B -> 6B 0.64716 1B -> 7B 0.28415 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.2772 eV 86.84 nm f=0.0000 =2.000 1A -> 6A -0.65366 1A -> 7A 0.26886 1B -> 6B 0.28415 1B -> 7B -0.64716 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.5982 eV 84.93 nm f=0.0000 =0.000 1A -> 5A -0.70575 1B -> 5B -0.70575 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 15.6981 eV 78.98 nm f=0.0000 =2.000 1A -> 8A 0.32555 1A -> 9A -0.62731 1B -> 8B 0.60637 1B -> 9B -0.36307 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.6981 eV 78.98 nm f=0.0000 =2.000 1A -> 8A -0.62732 1A -> 9A -0.32554 1B -> 8B 0.36307 1B -> 9B 0.60637 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 15.9609 eV 77.68 nm f=0.8353 =0.000 1A -> 6A -0.66653 1A -> 7A -0.23609 1B -> 6B -0.64379 1B -> 7B 0.29246 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 15.9609 eV 77.68 nm f=0.8353 =0.000 1A -> 6A -0.23609 1A -> 7A 0.66653 1B -> 6B 0.29246 1B -> 7B 0.64379 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 17.0370 eV 72.77 nm f=0.0000 =0.000 1A -> 8A 0.44464 1A -> 9A -0.54980 1B -> 8B -0.52176 1B -> 9B 0.47724 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:04:14 2021, MaxMem= 33554432 cpu: 5.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 47 5.385719 Leave Link 108 at Tue Feb 23 10:04:14 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 Feb 23 10:04:14 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:04:14 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 Feb 23 10:04:14 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:04:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:04:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.740446261779119 Leave Link 401 at Tue Feb 23 10:04:14 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=14338219. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.918758585126219 DIIS: error= 3.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.918758585126219 IErMin= 1 ErrMin= 3.77D-04 ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 4.00D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.391 Goal= None Shift= 0.000 Gap= 1.391 Goal= None Shift= 0.000 RMSDP=3.57D-05 MaxDP=8.11D-04 OVMax= 1.31D-03 Cycle 2 Pass 0 IDiag 1: E=-0.918760935711798 Delta-E= -0.000002350586 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.918760935711798 IErMin= 2 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 4.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-01 0.105D+01 Coeff: -0.480D-01 0.105D+01 Gap= 0.150 Goal= None Shift= 0.000 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=1.18D-04 DE=-2.35D-06 OVMax= 1.23D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.918755280643055 Delta-E= 0.000005655069 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.918755280643055 IErMin= 1 ErrMin= 3.99D-05 ErrMax= 3.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-08 BMatP= 6.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.150 Goal= None Shift= 0.000 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=1.18D-04 DE= 5.66D-06 OVMax= 3.97D-05 Cycle 4 Pass 1 IDiag 1: E=-0.918755289136992 Delta-E= -0.000000008494 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.918755289136992 IErMin= 2 ErrMin= 1.81D-06 ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 6.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-01 0.105D+01 Coeff: -0.503D-01 0.105D+01 Gap= 0.150 Goal= None Shift= 0.000 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=3.81D-07 MaxDP=5.66D-06 DE=-8.49D-09 OVMax= 4.82D-06 Cycle 5 Pass 1 IDiag 1: E=-0.918755289199118 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.918755289199118 IErMin= 3 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-13 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-02-0.107D+00 0.110D+01 Coeff: 0.405D-02-0.107D+00 0.110D+01 Gap= 0.150 Goal= None Shift= 0.000 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=4.15D-07 DE=-6.21D-11 OVMax= 5.21D-07 Cycle 6 Pass 1 IDiag 1: E=-0.918755289200192 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.93D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.918755289200192 IErMin= 4 ErrMin= 6.93D-09 ErrMax= 6.93D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-15 BMatP= 8.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-03 0.944D-02-0.122D+00 0.111D+01 Coeff: -0.351D-03 0.944D-02-0.122D+00 0.111D+01 Gap= 0.150 Goal= None Shift= 0.000 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=1.73D-09 MaxDP=3.93D-08 DE=-1.07D-12 OVMax= 3.19D-08 SCF Done: E(UCAM-B3LYP) = -0.918755289200 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.2101 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.592225126164D-01 PE=-2.153811834837D+00 EE= 2.901578194801D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:04:16 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 0.12352983D+02 **** Warning!!: The largest beta MO coefficient is 0.12352983D+02 Leave Link 801 at Tue Feb 23 10:04:16 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 11 was old state 12 New state 12 was old state 11 Excitation Energies [eV] at current iteration: Root 1 : -2.304546560499208 Root 2 : 6.793920894434728 Root 3 : 9.957358459008322 Root 4 : 10.905015356625960 Root 5 : 11.786717669994510 Root 6 : 12.700978392091520 Root 7 : 12.779495013401600 Root 8 : 14.309825059047600 Root 9 : 14.309825059049270 Root 10 : 14.580149029219920 Root 11 : 15.611528584877650 Root 12 : 15.611528655315280 Root 13 : 15.980419590422000 Root 14 : 15.980419590424970 Root 15 : 16.954542945946100 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001356558162207 Root 4 not converged, maximum delta is 0.003512089748827 Root 5 not converged, maximum delta is 0.001580811519911 Root 6 not converged, maximum delta is 0.003377518611988 Root 7 not converged, maximum delta is 0.004967366947519 Root 8 not converged, maximum delta is 0.003560512489835 Root 9 not converged, maximum delta is 0.003560512489843 Root 10 not converged, maximum delta is 0.003681106387047 New state 11 was old state 12 Root 11 not converged, maximum delta is 0.279796148245097 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.279798113901913 Root 13 not converged, maximum delta is 0.002341702117164 Root 14 not converged, maximum delta is 0.002341702117158 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.304578027281833 Change is -0.000031466782625 Root 2 : 6.793804007482916 Change is -0.000116886951812 Root 3 : 9.957153761050606 Change is -0.000204697957717 Root 4 : 10.904351126843930 Change is -0.000664229782030 Root 5 : 11.786452030477190 Change is -0.000265639517314 Root 6 : 12.699366631890080 Change is -0.001611760201444 Root 7 : 12.778644489014230 Change is -0.000850524387370 Root 8 : 14.309646770186530 Change is -0.000178288861078 Root 9 : 14.309646770188180 Change is -0.000178288861090 Root 10 : 14.578741517194680 Change is -0.001407512025233 Root 11 : 15.611338580192420 Change is -0.000190075122867 Root 12 : 15.611338580389760 Change is -0.000190004487888 Root 13 : 15.980368368430570 Change is -0.000051221991429 Root 14 : 15.980368368433580 Change is -0.000051221991387 Root 15 : 16.954445023094870 Change is -0.000097922851236 Iteration 3 Dimension 42 NMult 30 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 0.013378919775625 Root 9 not converged, maximum delta is 0.013378919775620 Root 10 has converged. New state 11 was old state 12 Root 11 not converged, maximum delta is 0.166140795011310 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.166140925940594 Root 13 not converged, maximum delta is 0.001600417376111 Root 14 not converged, maximum delta is 0.001600417376106 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.304578095163740 Change is -0.000000067881907 Root 2 : 6.793803986708519 Change is -0.000000020774397 Root 3 : 9.957152254557275 Change is -0.000001506493330 Root 4 : 10.904329577423800 Change is -0.000021549420130 Root 5 : 11.786451464935730 Change is -0.000000565541465 Root 6 : 12.699362998486000 Change is -0.000003633404077 Root 7 : 12.778624832336720 Change is -0.000019656677512 Root 8 : 14.309646275551000 Change is -0.000000494635521 Root 9 : 14.309646275552650 Change is -0.000000494635527 Root 10 : 14.578734949035790 Change is -0.000006568158890 Root 11 : 15.611338105689710 Change is -0.000000474700051 Root 12 : 15.611338105694640 Change is -0.000000474497778 Root 13 : 15.980368313939490 Change is -0.000000054491079 Root 14 : 15.980368313942300 Change is -0.000000054491278 Root 15 : 16.954445023093760 Change is -0.000000000001100 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.66D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 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= 4 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= 5 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= 6 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= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 8 X2= 1.000 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= 9 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= 10 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= 11 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= 2.000 S2= 2.000 ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 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= 13 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= 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=-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 3.7651 14.1760 2.3595 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.6650 0.4423 0.1385 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 0.8391 -1.1957 0.0000 2.1339 0.8355 14 1.1957 0.8391 0.0000 2.1339 0.8355 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 -0.1733 0.0300 0.0802 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.1648 0.0272 0.0386 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 -0.3507 0.4997 0.0000 0.3727 0.4231 14 -0.4997 -0.3507 0.0000 0.3727 0.4231 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 -1.3457 -0.9444 0.0000 14 0.9444 -1.3457 0.0000 15 -0.2543 -1.5024 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 -0.9331 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 -0.7806 -0.7806 -0.1177 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.8878 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 -0.1876 -0.1876 -3.0539 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 -0.9444 1.3457 14 0.0000 0.0000 0.0000 0.0000 -1.3457 -0.9444 15 0.0000 0.0000 0.0000 0.0000 -1.7351 0.2936 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 13 798.5403 -798.5403 0.0000 0.0000 14 -798.5403 798.5403 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 -0.6523 0.6523 0.4349 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.1096 -0.1096 -0.0731 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 -0.2943 -0.5975 0.0000 0.8918 0.5945 14 -0.5975 -0.2943 0.0000 0.8918 0.5945 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 -2.3046 eV -537.99 nm f=-0.0000 =2.000 1A -> 2A 0.70265 1B -> 2B -0.70265 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00344697952 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 6.7938 eV 182.50 nm f=2.3595 =0.000 1A -> 2A 0.67142 1A -> 4A -0.21832 1B -> 2B 0.67142 1B -> 4B -0.21832 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.9572 eV 124.52 nm f=0.0000 =2.000 1A -> 3A 0.69726 1A -> 5A 0.10879 1B -> 3B -0.69726 1B -> 5B -0.10879 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.9043 eV 113.70 nm f=0.0000 =2.000 1A -> 4A 0.70139 1B -> 4B -0.70139 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.7865 eV 105.19 nm f=0.0000 =0.000 1A -> 3A 0.70563 1B -> 3B 0.70563 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.6994 eV 97.63 nm f=0.0000 =2.000 1A -> 3A 0.10903 1A -> 5A -0.69843 1B -> 3B -0.10903 1B -> 5B 0.69843 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.7786 eV 97.02 nm f=0.1385 =0.000 1A -> 2A 0.21676 1A -> 4A 0.67229 1B -> 2B 0.21676 1B -> 4B 0.67229 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.3096 eV 86.64 nm f=0.0000 =2.000 1A -> 6A -0.19185 1A -> 7A -0.68025 1B -> 6B 0.19184 1B -> 7B 0.68026 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.3096 eV 86.64 nm f=0.0000 =2.000 1A -> 6A -0.68025 1A -> 7A 0.19185 1B -> 6B 0.68026 1B -> 7B -0.19184 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.5787 eV 85.04 nm f=0.0000 =0.000 1A -> 5A -0.70570 1B -> 5B -0.70570 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 15.6113 eV 79.42 nm f=0.0000 =2.000 1A -> 8A -0.68179 1A -> 9A 0.18622 1B -> 8B -0.18623 1B -> 9B 0.68178 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.6113 eV 79.42 nm f=0.0000 =2.000 1A -> 8A -0.18622 1A -> 9A -0.68179 1B -> 8B 0.68178 1B -> 9B 0.18623 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 15.9804 eV 77.59 nm f=0.8355 =0.000 1A -> 6A -0.67177 1A -> 7A 0.22072 1B -> 6B -0.67178 1B -> 7B 0.22071 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 15.9804 eV 77.59 nm f=0.8355 =0.000 1A -> 6A 0.22072 1A -> 7A 0.67177 1B -> 6B 0.22071 1B -> 7B 0.67178 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.9544 eV 73.13 nm f=0.0000 =0.000 1A -> 8A -0.11590 1A -> 9A -0.69753 1B -> 8B -0.69753 1B -> 9B -0.11591 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:04:21 2021, MaxMem= 33554432 cpu: 5.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 48 5.480206 Leave Link 108 at Tue Feb 23 10:04:21 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 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 Feb 23 10:04:21 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 0.1824748995 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:04:22 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= 1.76D-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 Feb 23 10:04:22 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:04:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:04:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.738799180034423 Leave Link 401 at Tue Feb 23 10:04:22 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14338165. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.916092176026115 DIIS: error= 3.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.916092176026115 IErMin= 1 ErrMin= 3.54D-04 ErrMax= 3.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 3.53D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.374 Goal= None Shift= 0.000 Gap= 1.374 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=7.85D-04 OVMax= 1.25D-03 Cycle 2 Pass 0 IDiag 1: E=-0.916094294279203 Delta-E= -0.000002118253 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.916094294279203 IErMin= 2 ErrMin= 1.66D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 3.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-01 0.105D+01 Coeff: -0.475D-01 0.105D+01 Gap= 0.146 Goal= None Shift= 0.000 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=1.13D-04 DE=-2.12D-06 OVMax= 1.16D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.916089725950235 Delta-E= 0.000004568329 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.916089725950235 IErMin= 1 ErrMin= 5.92D-05 ErrMax= 5.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.146 Goal= None Shift= 0.000 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=1.13D-04 DE= 4.57D-06 OVMax= 4.23D-05 Cycle 4 Pass 1 IDiag 1: E=-0.916089737641890 Delta-E= -0.000000011692 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.916089737641890 IErMin= 2 ErrMin= 2.34D-06 ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-01 0.104D+01 Coeff: -0.397D-01 0.104D+01 Gap= 0.146 Goal= None Shift= 0.000 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=6.00D-06 DE=-1.17D-08 OVMax= 5.23D-06 Cycle 5 Pass 1 IDiag 1: E=-0.916089737713465 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.916089737713465 IErMin= 3 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 2.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-02-0.112D+00 0.111D+01 Coeff: 0.347D-02-0.112D+00 0.111D+01 Gap= 0.146 Goal= None Shift= 0.000 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=7.06D-07 DE=-7.16D-11 OVMax= 8.12D-07 Cycle 6 Pass 1 IDiag 1: E=-0.916089737714912 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.97D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.916089737714912 IErMin= 4 ErrMin= 9.97D-08 ErrMax= 9.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-13 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.531D-01 0.509D+00 0.542D+00 Coeff: 0.166D-02-0.531D-01 0.509D+00 0.542D+00 Gap= 0.146 Goal= None Shift= 0.000 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=5.82D-09 MaxDP=1.36D-07 DE=-1.45D-12 OVMax= 7.29D-07 SCF Done: E(UCAM-B3LYP) = -0.916089737715 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.2034 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.612451518773D-01 PE=-2.147246492394D+00 EE= 2.874367032876D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:04:23 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 0.12356640D+02 **** Warning!!: The largest beta MO coefficient is 0.12356640D+02 Leave Link 801 at Tue Feb 23 10:04:23 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 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 : -2.377445970729238 Root 2 : 6.781760909197931 Root 3 : 9.882947026540306 Root 4 : 10.877297529958390 Root 5 : 11.733040195613100 Root 6 : 12.742474439827010 Root 7 : 12.758166373133280 Root 8 : 14.340576314925200 Root 9 : 14.340576314928040 Root 10 : 14.581177295905450 Root 11 : 15.529548030489370 Root 12 : 15.529548030535250 Root 13 : 15.999523521311320 Root 14 : 15.999523521320410 Root 15 : 16.876585525305380 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001297230483633 Root 4 not converged, maximum delta is 0.003553208656030 Root 5 not converged, maximum delta is 0.001627209316915 Root 6 not converged, maximum delta is 0.003091735468897 Root 7 not converged, maximum delta is 0.004924998601800 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.003350931923658 Root 11 not converged, maximum delta is 0.334111305559524 Root 12 not converged, maximum delta is 0.334111191420956 Root 13 not converged, maximum delta is 0.001383223016809 Root 14 not converged, maximum delta is 0.001383223016812 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.377478600367543 Change is -0.000032629638305 Root 2 : 6.781631123166290 Change is -0.000129786031640 Root 3 : 9.882766193442938 Change is -0.000180833097366 Root 4 : 10.876634582852370 Change is -0.000662947106018 Root 5 : 11.732788813297430 Change is -0.000251382315670 Root 6 : 12.740986548483430 Change is -0.001487891343586 Root 7 : 12.757203705134520 Change is -0.000962667998756 Root 8 : 14.340419249371870 Change is -0.000157065553339 Root 9 : 14.340419249374660 Change is -0.000157065553375 Root 10 : 14.579898923668360 Change is -0.001278372237089 Root 11 : 15.529366754169190 Change is -0.000181276320176 Root 12 : 15.529366754170950 Change is -0.000181276364302 Root 13 : 15.999468799758030 Change is -0.000054721553286 Root 14 : 15.999468799767060 Change is -0.000054721553352 Root 15 : 16.876476404381770 Change is -0.000109120923615 Iteration 3 Dimension 40 NMult 30 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.005887700826995 Root 9 not converged, maximum delta is 0.005887700826994 Root 10 has converged. Root 11 not converged, maximum delta is 0.347896245184172 Root 12 not converged, maximum delta is 0.347896851976365 Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.377478671091609 Change is -0.000000070724067 Root 2 : 6.781631120225840 Change is -0.000000002940450 Root 3 : 9.882764855934964 Change is -0.000001337507976 Root 4 : 10.876611915907610 Change is -0.000022666944756 Root 5 : 11.732788241052700 Change is -0.000000572244731 Root 6 : 12.740983056970750 Change is -0.000003491512674 Root 7 : 12.757176532787810 Change is -0.000027172346715 Root 8 : 14.340419249371810 Change is -0.000000000000054 Root 9 : 14.340419249374640 Change is -0.000000000000024 Root 10 : 14.579895392251310 Change is -0.000003531417051 Root 11 : 15.529366269384360 Change is -0.000000484784831 Root 12 : 15.529366269386720 Change is -0.000000484784227 Root 13 : 15.999468743247290 Change is -0.000000056510743 Root 14 : 15.999468743256410 Change is -0.000000056510652 Root 15 : 16.876476404381800 Change is 0.000000000000042 Iteration 4 Dimension 42 NMult 40 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.019729616219041 Root 9 not converged, maximum delta is 0.019729616219043 Root 10 has converged. Root 11 not converged, maximum delta is 0.001700027330129 Root 12 not converged, maximum delta is 0.001700027958382 Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.377478671091631 Change is -0.000000000000021 Root 2 : 6.781631120225858 Change is 0.000000000000018 Root 3 : 9.882764855934951 Change is -0.000000000000012 Root 4 : 10.876611915907670 Change is 0.000000000000060 Root 5 : 11.732788241052750 Change is 0.000000000000048 Root 6 : 12.740983056970730 Change is -0.000000000000018 Root 7 : 12.757176532787780 Change is -0.000000000000024 Root 8 : 14.340418782239980 Change is -0.000000467131828 Root 9 : 14.340418782242900 Change is -0.000000467131743 Root 10 : 14.579895392251340 Change is 0.000000000000030 Root 11 : 15.529366269384420 Change is 0.000000000000060 Root 12 : 15.529366269386770 Change is 0.000000000000054 Root 13 : 15.999468743247330 Change is 0.000000000000042 Root 14 : 15.999468743256310 Change is -0.000000000000097 Root 15 : 16.876476404381770 Change is -0.000000000000036 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 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= 5 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= 6 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= 7 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= 8 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= 9 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= 10 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= 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= 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=-1.55D-15 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=-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 3.8238 14.6212 2.4293 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.6846 0.4686 0.1465 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 1.4463 0.1989 0.0000 2.1315 0.8355 14 0.1989 -1.4463 0.0000 2.1315 0.8355 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 -0.1670 0.0279 0.0746 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.1680 0.0282 0.0402 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 -0.6047 -0.0831 0.0000 0.3726 0.4225 14 -0.0831 0.6047 0.0000 0.3726 0.4225 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 0.2278 -1.6570 0.0000 14 -1.6570 -0.2278 0.0000 15 -0.2599 -1.5353 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 -0.9151 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 -0.7687 -0.7687 -0.0542 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.9209 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 -0.2040 -0.2040 -3.1155 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 -1.6570 -0.2278 14 0.0000 0.0000 0.0000 0.0000 -0.2278 1.6570 15 0.0000 0.0000 0.0000 0.0000 -1.7553 0.2971 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -0.0001 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 -233.0231 233.0232 0.0000 0.0001 14 233.0232 -233.0233 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 -0.6385 0.6385 0.4257 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.1150 -0.1150 -0.0767 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 -0.8746 -0.0165 0.0000 0.8912 0.5941 14 -0.0165 -0.8746 0.0000 0.8912 0.5941 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 -2.3775 eV -521.49 nm f=-0.0000 =2.000 1A -> 2A 0.70273 1B -> 2B -0.70273 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00346047502 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 6.7816 eV 182.82 nm f=2.4293 =0.000 1A -> 2A 0.67082 1A -> 4A -0.21994 1B -> 2B 0.67082 1B -> 4B -0.21994 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.8828 eV 125.45 nm f=0.0000 =2.000 1A -> 3A 0.69785 1A -> 5A 0.10515 1B -> 3B -0.69785 1B -> 5B -0.10515 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.8766 eV 113.99 nm f=0.0000 =2.000 1A -> 4A 0.70149 1B -> 4B -0.70149 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.7328 eV 105.67 nm f=0.0000 =0.000 1A -> 3A 0.70559 1B -> 3B 0.70559 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.7410 eV 97.31 nm f=0.0000 =2.000 1A -> 3A 0.10527 1A -> 5A -0.69900 1B -> 3B -0.10527 1B -> 5B 0.69900 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.7572 eV 97.19 nm f=0.1465 =0.000 1A -> 2A 0.21825 1A -> 4A 0.67172 1B -> 2B 0.21825 1B -> 4B 0.67172 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.3404 eV 86.46 nm f=0.0000 =2.000 1A -> 6A -0.10514 1A -> 7A -0.69893 1B -> 6B 0.69893 1B -> 7B 0.10514 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.3404 eV 86.46 nm f=0.0000 =2.000 1A -> 6A -0.69893 1A -> 7A 0.10514 1B -> 6B -0.10514 1B -> 7B 0.69893 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.5799 eV 85.04 nm f=0.0000 =0.000 1A -> 5A -0.70566 1B -> 5B -0.70566 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 15.5294 eV 79.84 nm f=0.0000 =2.000 1A -> 8A -0.55294 1A -> 9A 0.44020 1B -> 8B 0.55294 1B -> 9B -0.44020 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.5294 eV 79.84 nm f=0.0000 =2.000 1A -> 8A -0.44020 1A -> 9A -0.55294 1B -> 8B 0.44020 1B -> 9B 0.55294 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 15.9995 eV 77.49 nm f=0.8355 =0.000 1A -> 6A -0.12212 1A -> 7A 0.69648 1B -> 6B 0.69648 1B -> 7B -0.12212 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 15.9995 eV 77.49 nm f=0.8355 =0.000 1A -> 6A -0.69648 1A -> 7A -0.12212 1B -> 6B -0.12212 1B -> 7B -0.69648 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.8765 eV 73.47 nm f=0.0000 =0.000 1A -> 8A -0.60298 1A -> 9A 0.36933 1B -> 8B -0.60298 1B -> 9B 0.36933 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:04:29 2021, MaxMem= 33554432 cpu: 5.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 49 5.574692 Leave Link 108 at Tue Feb 23 10:04:29 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 Feb 23 10:04:29 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:04:29 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.77D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Tue Feb 23 10:04:30 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:04:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:04:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.737229669854616 Leave Link 401 at Tue Feb 23 10:04:30 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=14338165. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.913539118382720 DIIS: error= 3.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.913539118382720 IErMin= 1 ErrMin= 3.31D-04 ErrMax= 3.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-06 BMatP= 3.14D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.360 Goal= None Shift= 0.000 Gap= 1.360 Goal= None Shift= 0.000 RMSDP=3.30D-05 MaxDP=7.57D-04 OVMax= 1.19D-03 Cycle 2 Pass 0 IDiag 1: E=-0.913541032694080 Delta-E= -0.000001914311 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.913541032694080 IErMin= 2 ErrMin= 1.58D-05 ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 3.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-01 0.105D+01 Coeff: -0.471D-01 0.105D+01 Gap= 0.142 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=1.08D-04 DE=-1.91D-06 OVMax= 1.10D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.913538698311364 Delta-E= 0.000002334383 Rises=F Damp=F DIIS: error= 7.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.913538698311364 IErMin= 1 ErrMin= 7.76D-05 ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 2.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=1.08D-04 DE= 2.33D-06 OVMax= 4.67D-05 Cycle 4 Pass 1 IDiag 1: E=-0.913538713888504 Delta-E= -0.000000015577 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.913538713888504 IErMin= 2 ErrMin= 2.74D-06 ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 2.12D-07 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= 0.142 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.91D-07 MaxDP=9.09D-06 DE=-1.56D-08 OVMax= 3.20D-05 Cycle 5 Pass 1 IDiag 1: E=-0.913538713440224 Delta-E= 0.000000000448 Rises=F Damp=F DIIS: error= 6.34D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.913538713888504 IErMin= 2 ErrMin= 2.74D-06 ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-10 BMatP= 4.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-01 0.708D+00 0.315D+00 Coeff: -0.224D-01 0.708D+00 0.315D+00 Gap= 0.142 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=4.42D-06 DE= 4.48D-10 OVMax= 2.76D-05 Cycle 6 Pass 1 IDiag 1: E=-0.913538714022634 Delta-E= -0.000000000582 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.913538714022634 IErMin= 4 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 4.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-02-0.893D-01 0.141D+00 0.946D+00 Coeff: 0.238D-02-0.893D-01 0.141D+00 0.946D+00 Gap= 0.142 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=1.28D-06 DE=-5.82D-10 OVMax= 4.28D-06 Cycle 7 Pass 1 IDiag 1: E=-0.913538714043914 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 5.51D-09 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.913538714043914 IErMin= 5 ErrMin= 5.51D-09 ErrMax= 5.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-15 BMatP= 2.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03 0.653D-02-0.146D-01-0.918D-01 0.110D+01 Coeff: -0.170D-03 0.653D-02-0.146D-01-0.918D-01 0.110D+01 Gap= 0.142 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.78D-09 MaxDP=4.20D-08 DE=-2.13D-11 OVMax= 3.12D-08 SCF Done: E(UCAM-B3LYP) = -0.913538714044 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.1968 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.632889771073D-01 PE=-2.141033160633D+00 EE= 2.848233648753D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:04:32 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 0.12367224D+02 **** Warning!!: The largest beta MO coefficient is 0.12367224D+02 Leave Link 801 at Tue Feb 23 10:04:32 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 6 was old state 7 New state 7 was old state 6 New state 8 was old state 9 New state 9 was old state 8 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 : -2.446815031099508 Root 2 : 6.771182393156807 Root 3 : 9.809413506138627 Root 4 : 10.850812916598130 Root 5 : 11.676574069679610 Root 6 : 12.738616700970470 Root 7 : 12.798741505787650 Root 8 : 14.369552459506240 Root 9 : 14.369552459511340 Root 10 : 14.601924188562660 Root 11 : 15.452249305103320 Root 12 : 15.452249305126590 Root 13 : 16.017957217724830 Root 14 : 16.017957217736910 Root 15 : 16.803193522611370 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001219544179752 Root 4 not converged, maximum delta is 0.003578340552987 Root 5 not converged, maximum delta is 0.001623681694791 Root 6 not converged, maximum delta is 0.005053215520497 Root 7 not converged, maximum delta is 0.002740324073552 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.002985808359475 Root 11 not converged, maximum delta is 0.047956857444498 Root 12 not converged, maximum delta is 0.047952951252768 Root 13 not converged, maximum delta is 0.006812722872164 Root 14 not converged, maximum delta is 0.006812722872161 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.446850813814152 Change is -0.000035782714644 Root 2 : 6.771061545384477 Change is -0.000120847772330 Root 3 : 9.809262138751780 Change is -0.000151367386848 Root 4 : 10.850157865460930 Change is -0.000655051137205 Root 5 : 11.676383213019010 Change is -0.000190856660600 Root 6 : 12.737646344062040 Change is -0.000970356908425 Root 7 : 12.797257189413950 Change is -0.001484316373701 Root 8 : 14.369402679546200 Change is -0.000149779960042 Root 9 : 14.369402679551250 Change is -0.000149779960090 Root 10 : 14.600752063193320 Change is -0.001172125369345 Root 11 : 15.452095604240820 Change is -0.000153700862497 Root 12 : 15.452095605726690 Change is -0.000153699399900 Root 13 : 16.017904212998990 Change is -0.000053004725844 Root 14 : 16.017904213011390 Change is -0.000053004725524 Root 15 : 16.803090805508860 Change is -0.000102717102512 Iteration 3 Dimension 40 NMult 30 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001007107931703 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.031725192183182 Root 12 not converged, maximum delta is 0.031724994624007 Root 13 not converged, maximum delta is 0.001622622559454 Root 14 not converged, maximum delta is 0.001622622559439 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.446850890641525 Change is -0.000000076827372 Root 2 : 6.771061537873921 Change is -0.000000007510556 Root 3 : 9.809260951464486 Change is -0.000001187287294 Root 4 : 10.850134072936460 Change is -0.000023792524462 Root 5 : 11.676382658285970 Change is -0.000000554733036 Root 6 : 12.737617987876810 Change is -0.000028356185228 Root 7 : 12.797253268616260 Change is -0.000003920797685 Root 8 : 14.369402678527330 Change is -0.000000001018868 Root 9 : 14.369402678532410 Change is -0.000000001018844 Root 10 : 14.600749441652500 Change is -0.000002621540823 Root 11 : 15.452095262995700 Change is -0.000000341245120 Root 12 : 15.452095263013340 Change is -0.000000342713354 Root 13 : 16.017904137902270 Change is -0.000000075096719 Root 14 : 16.017904137914670 Change is -0.000000075096725 Root 15 : 16.803090805387920 Change is -0.000000000120927 Iteration 4 Dimension 41 NMult 40 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 has converged. Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.001354067425049 Root 12 not converged, maximum delta is 0.001354067388471 Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.446850890641573 Change is -0.000000000000048 Root 2 : 6.771061499637730 Change is -0.000000038236191 Root 3 : 9.809260951464438 Change is -0.000000000000048 Root 4 : 10.850134072936480 Change is 0.000000000000018 Root 5 : 11.676382658285970 Change is -0.000000000000006 Root 6 : 12.737617856686830 Change is -0.000000131189980 Root 7 : 12.797253268616300 Change is 0.000000000000036 Root 8 : 14.369402678527350 Change is 0.000000000000018 Root 9 : 14.369402678532450 Change is 0.000000000000036 Root 10 : 14.600749441652480 Change is -0.000000000000018 Root 11 : 15.452095262995690 Change is -0.000000000000006 Root 12 : 15.452095263013370 Change is 0.000000000000030 Root 13 : 16.017904137902300 Change is 0.000000000000030 Root 14 : 16.017904137914680 Change is 0.000000000000018 Root 15 : 16.803090805387900 Change is -0.000000000000030 Convergence on energies, max DE= 1.31D-07. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2.000 S2= 2.000 ExtSpn: IState= 2 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= 3 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= 4 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= 2.000 S2= 2.000 ExtSpn: IState= 5 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= 6 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= 7 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= 8 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= 9 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= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 11 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= 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= 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 3.8823 15.0720 2.5003 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.7049 0.4969 0.1551 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0547 -1.0082 0.0000 2.1288 0.8354 14 1.0082 1.0547 0.0000 2.1288 0.8354 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 -0.1609 0.0259 0.0693 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1711 0.0293 0.0417 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.4412 0.4218 0.0000 0.3725 0.4219 14 -0.4218 -0.4412 0.0000 0.3725 0.4219 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 -1.1756 -1.2298 0.0000 14 1.2298 -1.1756 0.0000 15 -0.2654 -1.5681 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 -0.8968 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 -0.7571 -0.7571 0.0065 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.9537 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 -0.2180 -0.2180 -3.1781 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 -1.2298 1.1756 14 0.0000 0.0000 0.0000 0.0000 -1.1756 -1.2298 15 0.0000 0.0000 0.0000 0.0000 -1.7760 0.3005 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 13 876.8042 -876.8041 0.0000 0.0000 14 -876.8041 876.8042 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 -0.6245 0.6245 0.4163 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1206 -0.1206 -0.0804 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.4653 -0.4252 0.0000 0.8906 0.5937 14 -0.4252 -0.4653 0.0000 0.8906 0.5937 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 -2.4469 eV -506.71 nm f=-0.0000 =2.000 1A -> 2A 0.70281 1B -> 2B -0.70281 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00345883362 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 6.7711 eV 183.11 nm f=2.5003 =0.000 1A -> 2A 0.67020 1A -> 4A -0.22160 1B -> 2B 0.67020 1B -> 4B -0.22160 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.8093 eV 126.40 nm f=0.0000 =2.000 1A -> 3A 0.69863 1A -> 5A 0.10009 1B -> 3B -0.69863 1B -> 5B -0.10009 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.8501 eV 114.27 nm f=0.0000 =2.000 1A -> 4A 0.70159 1B -> 4B -0.70159 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.6764 eV 106.18 nm f=0.0000 =0.000 1A -> 3A 0.70558 1B -> 3B 0.70558 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.7376 eV 97.34 nm f=0.1551 =0.000 1A -> 2A 0.21976 1A -> 4A 0.67114 1B -> 2B 0.21976 1B -> 4B 0.67114 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 12.7973 eV 96.88 nm f=0.0000 =2.000 1A -> 3A 0.10012 1A -> 5A -0.69974 1B -> 3B -0.10012 1B -> 5B 0.69974 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.3694 eV 86.28 nm f=0.0000 =2.000 1A -> 6A 0.14932 1A -> 7A -0.69084 1B -> 6B -0.15241 1B -> 7B 0.69016 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.3694 eV 86.28 nm f=0.0000 =2.000 1A -> 6A -0.69084 1A -> 7A -0.14932 1B -> 6B 0.69016 1B -> 7B 0.15241 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.6007 eV 84.92 nm f=0.0000 =0.000 1A -> 5A -0.70565 1B -> 5B -0.70565 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 15.4521 eV 80.24 nm f=0.0000 =2.000 1A -> 8A -0.28231 1A -> 9A -0.64794 1B -> 8B -0.21451 1B -> 9B 0.67343 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.4521 eV 80.24 nm f=0.0000 =2.000 1A -> 8A -0.64794 1A -> 9A 0.28231 1B -> 8B 0.67343 1B -> 9B 0.21451 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.0179 eV 77.40 nm f=0.8354 =0.000 1A -> 6A 0.61716 1A -> 7A -0.34513 1B -> 6B 0.61869 1B -> 7B -0.34237 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.0179 eV 77.40 nm f=0.8354 =0.000 1A -> 6A 0.34513 1A -> 7A 0.61716 1B -> 6B 0.34237 1B -> 7B 0.61869 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.8031 eV 73.79 nm f=0.0000 =0.000 1A -> 8A -0.54458 1A -> 9A 0.45101 1B -> 8B -0.70683 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:04:37 2021, MaxMem= 33554432 cpu: 5.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 50 5.669178 Leave Link 108 at Tue Feb 23 10:04:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.000000( 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 Feb 23 10:04:37 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 0.1763924029 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:04:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Tue Feb 23 10:04:37 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:04:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:04:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.735733787682806 Leave Link 401 at Tue Feb 23 10:04:38 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=14338111. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.911095085905615 DIIS: error= 3.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.911095085905615 IErMin= 1 ErrMin= 3.08D-04 ErrMax= 3.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 2.84D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.347 Goal= None Shift= 0.000 Gap= 1.347 Goal= None Shift= 0.000 RMSDP=3.16D-05 MaxDP=7.28D-04 OVMax= 1.14D-03 Cycle 2 Pass 0 IDiag 1: E=-0.911096818671865 Delta-E= -0.000001732766 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.911096818671865 IErMin= 2 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 2.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-01 0.105D+01 Coeff: -0.467D-01 0.105D+01 Gap= 0.139 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=1.01D-04 DE=-1.73D-06 OVMax= 1.04D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.911097044674429 Delta-E= -0.000000226003 Rises=F Damp=F DIIS: error= 8.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.911097044674429 IErMin= 1 ErrMin= 8.69D-05 ErrMax= 8.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-07 BMatP= 3.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.139 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=1.01D-04 DE=-2.26D-07 OVMax= 4.82D-05 Cycle 4 Pass 1 IDiag 1: E=-0.911097063548918 Delta-E= -0.000000018874 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.911097063548918 IErMin= 2 ErrMin= 2.77D-06 ErrMax= 2.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-10 BMatP= 3.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-01 0.103D+01 Coeff: -0.276D-01 0.103D+01 Gap= 0.139 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=6.68D-06 DE=-1.89D-08 OVMax= 6.11D-06 Cycle 5 Pass 1 IDiag 1: E=-0.911097063639215 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.911097063639215 IErMin= 3 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 3.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-02-0.129D+00 0.113D+01 Coeff: 0.306D-02-0.129D+00 0.113D+01 Gap= 0.139 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=1.11D-06 DE=-9.03D-11 OVMax= 8.74D-07 Cycle 6 Pass 1 IDiag 1: E=-0.911097063641813 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.34D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.911097063641813 IErMin= 4 ErrMin= 6.34D-09 ErrMax= 6.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-15 BMatP= 1.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-03 0.780D-02-0.936D-01 0.109D+01 Coeff: -0.181D-03 0.780D-02-0.936D-01 0.109D+01 Gap= 0.139 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.22D-09 MaxDP=5.16D-08 DE=-2.60D-12 OVMax= 3.86D-08 SCF Done: E(UCAM-B3LYP) = -0.911097063642 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.1904 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.653457984737D-01 PE=-2.135148546442D+00 EE= 2.823132814636D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:04:39 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 0.12376302D+02 **** Warning!!: The largest beta MO coefficient is 0.12376302D+02 Leave Link 801 at Tue Feb 23 10:04:39 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 11 was old state 12 New state 12 was old state 11 Excitation Energies [eV] at current iteration: Root 1 : -2.512833469449725 Root 2 : 6.762064914712020 Root 3 : 9.737495443345173 Root 4 : 10.825490097202260 Root 5 : 11.617929503530220 Root 6 : 12.720862539723990 Root 7 : 12.867925969050870 Root 8 : 14.396626970128070 Root 9 : 14.396626970130670 Root 10 : 14.640860679335750 Root 11 : 15.379591113020720 Root 12 : 15.379591114222600 Root 13 : 16.035510895140860 Root 14 : 16.035510895151510 Root 15 : 16.734353038185490 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001108075640411 Root 4 not converged, maximum delta is 0.003579887909742 Root 5 not converged, maximum delta is 0.001573633280057 Root 6 not converged, maximum delta is 0.005117603275448 Root 7 not converged, maximum delta is 0.002930330161149 Root 8 not converged, maximum delta is 0.001020053554595 Root 9 not converged, maximum delta is 0.001020053554592 Root 10 not converged, maximum delta is 0.002606926726143 New state 11 was old state 12 Root 11 not converged, maximum delta is 0.095676067993568 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.095674098310734 Root 13 not converged, maximum delta is 0.003179212395221 Root 14 not converged, maximum delta is 0.003179212395219 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.512902153922329 Change is -0.000068684472604 Root 2 : 6.761948902163619 Change is -0.000116012548402 Root 3 : 9.737332602893495 Change is -0.000162840451679 Root 4 : 10.824851639159930 Change is -0.000638458042330 Root 5 : 11.617746507267220 Change is -0.000182996263001 Root 6 : 12.719885760746850 Change is -0.000976778977138 Root 7 : 12.866432935883650 Change is -0.001493033167227 Root 8 : 14.396466321027350 Change is -0.000160649100719 Root 9 : 14.396466321029910 Change is -0.000160649100762 Root 10 : 14.639766316902940 Change is -0.001094362432812 Root 11 : 15.379440193724160 Change is -0.000150920498446 Root 12 : 15.379440193786430 Change is -0.000150919234285 Root 13 : 16.035448971387260 Change is -0.000061923753593 Root 14 : 16.035448971397840 Change is -0.000061923753666 Root 15 : 16.734235145710120 Change is -0.000117892475367 Iteration 3 Dimension 42 NMult 30 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 not converged, maximum delta is 0.001046324537087 Root 7 has converged. Root 8 not converged, maximum delta is 0.057573589493757 Root 9 not converged, maximum delta is 0.057573589493757 Root 10 has converged. Root 11 not converged, maximum delta is 0.057378280854560 Root 12 not converged, maximum delta is 0.057378130604942 Root 13 not converged, maximum delta is 0.003178150009849 Root 14 not converged, maximum delta is 0.003178150009851 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.512902298881073 Change is -0.000000144958744 Root 2 : 6.761948889749273 Change is -0.000000012414346 Root 3 : 9.737331606786194 Change is -0.000000996107301 Root 4 : 10.824826236715670 Change is -0.000025402444267 Root 5 : 11.617746000905180 Change is -0.000000506362042 Root 6 : 12.719856232451720 Change is -0.000029528295129 Root 7 : 12.866428585050690 Change is -0.000004350832954 Root 8 : 14.396465856246910 Change is -0.000000464780438 Root 9 : 14.396465856249470 Change is -0.000000464780438 Root 10 : 14.639763923323930 Change is -0.000002393579007 Root 11 : 15.379439856427260 Change is -0.000000337296895 Root 12 : 15.379439856436580 Change is -0.000000337349854 Root 13 : 16.035448874662220 Change is -0.000000096725046 Root 14 : 16.035448874672660 Change is -0.000000096725185 Root 15 : 16.734235143478740 Change is -0.000000002231381 Iteration 4 Dimension 43 NMult 42 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 0.056519630244394 Root 9 not converged, maximum delta is 0.056519630244400 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 : -2.512902298881016 Change is 0.000000000000057 Root 2 : 6.761948842382845 Change is -0.000000047366428 Root 3 : 9.737331606786187 Change is -0.000000000000006 Root 4 : 10.824826236715660 Change is -0.000000000000006 Root 5 : 11.617746000905160 Change is -0.000000000000024 Root 6 : 12.719856093249210 Change is -0.000000139202517 Root 7 : 12.866428585050650 Change is -0.000000000000042 Root 8 : 14.396465856246910 Change is -0.000000000000006 Root 9 : 14.396465856249480 Change is 0.000000000000018 Root 10 : 14.639763923323860 Change is -0.000000000000073 Root 11 : 15.379439856427270 Change is 0.000000000000006 Root 12 : 15.379439856436570 Change is -0.000000000000006 Root 13 : 16.035448874662280 Change is 0.000000000000066 Root 14 : 16.035448874672750 Change is 0.000000000000097 Root 15 : 16.734235143478720 Change is -0.000000000000018 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 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= 1.000 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= 5 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= 6 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= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.89D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 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= 1.000 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= 10 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= 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= 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= 2.00D-15 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=-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 3.9406 15.5281 2.5725 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.7261 0.5273 0.1643 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.4030 -0.3969 0.0000 2.1261 0.8353 14 0.3969 1.4030 0.0000 2.1261 0.8353 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 -0.1549 0.0240 0.0644 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1739 0.0303 0.0432 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.5873 0.1661 0.0000 0.3725 0.4214 14 -0.1661 -0.5873 0.0000 0.3725 0.4214 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 -0.4710 -1.6648 0.0000 14 1.6648 -0.4710 0.0000 15 -0.2709 -1.6008 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 -0.8781 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 -0.7462 -0.7462 0.0626 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.9861 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 -0.2294 -0.2294 -3.2418 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 -1.6648 0.4710 14 0.0000 0.0000 0.0000 0.0000 -0.4710 -1.6648 15 0.0000 0.0000 0.0000 0.0000 -1.7971 0.3041 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 13 467.2857 -467.2856 0.0000 0.0000 14 -467.2856 467.2857 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 -0.6104 0.6104 0.4069 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1263 -0.1263 -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 -0.8240 -0.0659 0.0000 0.8900 0.5933 14 -0.0659 -0.8240 0.0000 0.8900 0.5933 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 -2.5129 eV -493.39 nm f=-0.0000 =2.000 1A -> 2A 0.70287 1B -> 2B -0.70287 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00344452792 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 6.7619 eV 183.36 nm f=2.5725 =0.000 1A -> 2A 0.66957 1A -> 4A -0.22330 1B -> 2B 0.66957 1B -> 4B -0.22330 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.7373 eV 127.33 nm f=0.0000 =2.000 1A -> 3A 0.69950 1B -> 3B -0.69950 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.8248 eV 114.54 nm f=0.0000 =2.000 1A -> 4A 0.70168 1B -> 4B -0.70168 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.6177 eV 106.72 nm f=0.0000 =0.000 1A -> 3A 0.70559 1B -> 3B 0.70559 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.7199 eV 97.47 nm f=0.1643 =0.000 1A -> 2A 0.22129 1A -> 4A 0.67055 1B -> 2B 0.22129 1B -> 4B 0.67055 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 12.8664 eV 96.36 nm f=0.0000 =2.000 1A -> 5A -0.70057 1B -> 5B 0.70057 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.3965 eV 86.12 nm f=0.0000 =2.000 1A -> 6A -0.53464 1A -> 7A -0.46229 1B -> 6B 0.53464 1B -> 7B 0.46229 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.3965 eV 86.12 nm f=0.0000 =2.000 1A -> 6A 0.46229 1A -> 7A -0.53464 1B -> 6B -0.46229 1B -> 7B 0.53464 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.6398 eV 84.69 nm f=0.0000 =0.000 1A -> 5A -0.70567 1B -> 5B -0.70567 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 15.3794 eV 80.62 nm f=0.0000 =2.000 1A -> 8A 0.44158 1A -> 9A -0.55185 1B -> 8B -0.44155 1B -> 9B 0.55187 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.3794 eV 80.62 nm f=0.0000 =2.000 1A -> 8A -0.55185 1A -> 9A -0.44158 1B -> 8B 0.55187 1B -> 9B 0.44155 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.0354 eV 77.32 nm f=0.8353 =0.000 1A -> 6A -0.52338 1A -> 7A 0.47547 1B -> 6B -0.52338 1B -> 7B 0.47547 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.0354 eV 77.32 nm f=0.8353 =0.000 1A -> 6A 0.47547 1A -> 7A 0.52338 1B -> 6B 0.47547 1B -> 7B 0.52338 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.7342 eV 74.09 nm f=0.0000 =0.000 1A -> 8A -0.65757 1A -> 9A -0.25999 1B -> 8B -0.65758 1B -> 9B -0.25996 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:04:45 2021, MaxMem= 33554432 cpu: 5.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 51 5.763665 Leave Link 108 at Tue Feb 23 10:04:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.050000( 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 Feb 23 10:04:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1735007241 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:04:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Tue Feb 23 10:04:45 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:04:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:04:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.734307335911230 Leave Link 401 at Tue Feb 23 10:04:45 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=14338111. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.908756003816904 DIIS: error= 2.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.908756003816904 IErMin= 1 ErrMin= 2.84D-04 ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 2.60D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.335 Goal= None Shift= 0.000 Gap= 1.335 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=6.97D-04 OVMax= 1.08D-03 Cycle 2 Pass 0 IDiag 1: E=-0.908757570868523 Delta-E= -0.000001567052 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.908757570868523 IErMin= 2 ErrMin= 1.49D-05 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 2.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-01 0.105D+01 Coeff: -0.466D-01 0.105D+01 Gap= 0.136 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=9.55D-05 DE=-1.57D-06 OVMax= 9.80D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.908759822268657 Delta-E= -0.000002251400 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.908759822268657 IErMin= 1 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 3.61D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=9.55D-05 DE=-2.25D-06 OVMax= 5.13D-05 Cycle 4 Pass 1 IDiag 1: E=-0.908759842225774 Delta-E= -0.000000019957 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.908759842225774 IErMin= 2 ErrMin= 2.42D-06 ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 3.61D-07 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= 0.136 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=9.02D-06 DE=-2.00D-08 OVMax= 6.68D-06 Cycle 5 Pass 1 IDiag 1: E=-0.908759842331585 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.908759842331585 IErMin= 3 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-02-0.132D+00 0.113D+01 Coeff: 0.286D-02-0.132D+00 0.113D+01 Gap= 0.136 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=1.37D-06 DE=-1.06D-10 OVMax= 1.06D-06 Cycle 6 Pass 1 IDiag 1: E=-0.908759842334452 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.908759842334452 IErMin= 4 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-13 BMatP= 2.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.556D-01 0.462D+00 0.592D+00 Coeff: 0.121D-02-0.556D-01 0.462D+00 0.592D+00 Gap= 0.136 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.90D-09 MaxDP=1.54D-07 DE=-2.87D-12 OVMax= 8.66D-07 SCF Done: E(UCAM-B3LYP) = -0.908759842334 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.1842 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.674082982452D-01 PE=-2.129571003254D+00 EE= 2.799021385460D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:04:47 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 0.12383430D+02 **** Warning!!: The largest beta MO coefficient is 0.12383430D+02 Leave Link 801 at Tue Feb 23 10:04:47 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 11 was old state 12 New state 12 was old state 11 Excitation Energies [eV] at current iteration: Root 1 : -2.575755622849106 Root 2 : 6.754274847648731 Root 3 : 9.667758936701366 Root 4 : 10.801306672448840 Root 5 : 11.557708848529520 Root 6 : 12.704764506476070 Root 7 : 12.947885486577480 Root 8 : 14.421669739638830 Root 9 : 14.421669739642100 Root 10 : 14.695955214969530 Root 11 : 15.311487855192920 Root 12 : 15.311487859893070 Root 13 : 16.051946425108650 Root 14 : 16.051946425112630 Root 15 : 16.669904832046250 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.003588360947438 Root 5 not converged, maximum delta is 0.001482482101435 Root 6 not converged, maximum delta is 0.005333248075455 Root 7 not converged, maximum delta is 0.003195947491186 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.002635484962990 New state 11 was old state 12 Root 11 not converged, maximum delta is 0.120070418762127 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.120064953922339 Root 13 not converged, maximum delta is 0.009854444820840 Root 14 not converged, maximum delta is 0.009854444820845 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.575823790566364 Change is -0.000068167717258 Root 2 : 6.754160097895577 Change is -0.000114749753154 Root 3 : 9.667566972743062 Change is -0.000191963958304 Root 4 : 10.800688538794800 Change is -0.000618133654042 Root 5 : 11.557533102024910 Change is -0.000175746504609 Root 6 : 12.703883236176480 Change is -0.000881270299595 Root 7 : 12.946597742549000 Change is -0.001287744028479 Root 8 : 14.421510163021840 Change is -0.000159576616986 Root 9 : 14.421510163025070 Change is -0.000159576617028 Root 10 : 14.694916629377590 Change is -0.001038585591949 Root 11 : 15.311300981760090 Change is -0.000186878132984 Root 12 : 15.311300984552920 Change is -0.000186870639992 Root 13 : 16.051907041896320 Change is -0.000039383212324 Root 14 : 16.051907041900030 Change is -0.000039383212602 Root 15 : 16.669834284391020 Change is -0.000070547655232 Iteration 3 Dimension 39 NMult 30 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 0.019551914368864 Root 9 not converged, maximum delta is 0.019551914368865 Root 10 has converged. Root 11 not converged, maximum delta is 0.018213574512964 Root 12 not converged, maximum delta is 0.018212408046345 Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.575824079449079 Change is -0.000000288882715 Root 2 : 6.754160063228635 Change is -0.000000034666941 Root 3 : 9.667566789647870 Change is -0.000000183095191 Root 4 : 10.800663274945680 Change is -0.000025263849118 Root 5 : 11.557532654356560 Change is -0.000000447668346 Root 6 : 12.703859010879880 Change is -0.000024225296598 Root 7 : 12.946593660692500 Change is -0.000004081856493 Root 8 : 14.421510162910280 Change is -0.000000000111556 Root 9 : 14.421510162913530 Change is -0.000000000111538 Root 10 : 14.694914360043520 Change is -0.000002269334063 Root 11 : 15.311300700409270 Change is -0.000000281350820 Root 12 : 15.311300700444970 Change is -0.000000284107952 Root 13 : 16.051906994974160 Change is -0.000000046922167 Root 14 : 16.051906994977680 Change is -0.000000046922342 Root 15 : 16.669834283126360 Change is -0.000000001264656 Iteration 4 Dimension 41 NMult 39 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 0.017061312831033 Root 9 not converged, maximum delta is 0.017061312831033 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.012231808264367 Root 14 not converged, maximum delta is 0.012231808264357 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.575824079449154 Change is -0.000000000000076 Root 2 : 6.754160063228660 Change is 0.000000000000024 Root 3 : 9.667566789647839 Change is -0.000000000000030 Root 4 : 10.800663274945640 Change is -0.000000000000036 Root 5 : 11.557532654356530 Change is -0.000000000000036 Root 6 : 12.703859010879900 Change is 0.000000000000024 Root 7 : 12.946593660692530 Change is 0.000000000000024 Root 8 : 14.421509752111550 Change is -0.000000410798730 Root 9 : 14.421509752114920 Change is -0.000000410798615 Root 10 : 14.694914360043490 Change is -0.000000000000030 Root 11 : 15.311300700409280 Change is 0.000000000000012 Root 12 : 15.311300700445000 Change is 0.000000000000024 Root 13 : 16.051906994973250 Change is -0.000000000000906 Root 14 : 16.051906994976790 Change is -0.000000000000900 Root 15 : 16.669834283126380 Change is 0.000000000000024 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 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= 4 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= 2.000 S2= 2.000 ExtSpn: IState= 5 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= 6 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= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 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= 11 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= 12 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= 2.000 S2= 2.000 ExtSpn: IState= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.66D-15 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=-1.78D-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= 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 3.9987 15.9893 2.6458 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.7481 0.5597 0.1742 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.3228 -0.6112 0.0000 2.1233 0.8350 14 0.6112 1.3228 0.0000 2.1233 0.8350 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 -0.1491 0.0222 0.0597 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1767 0.0312 0.0446 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.5541 0.2560 0.0000 0.3725 0.4210 14 -0.2560 -0.5541 0.0000 0.3725 0.4210 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 -0.7378 -1.5967 0.0000 14 1.5967 -0.7378 0.0000 15 -0.2764 -1.6335 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 -0.8592 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 -0.7360 -0.7360 0.1129 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.0182 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 -0.2382 -0.2382 -3.3067 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 -1.5967 0.7378 14 0.0000 0.0000 0.0000 0.0000 -0.7378 -1.5967 15 0.0000 0.0000 0.0000 0.0000 -1.8187 0.3077 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -0.0001 0.0001 0.0003 0.0001 90.00 14 0.0001 -0.0001 -0.0003 -0.0001 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 13 690.1721 -690.1717 0.0000 0.0001 14 -690.1723 690.1720 0.0000 -0.0001 15 0.0008 -0.0008 0.0000 0.0000 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 -0.5961 0.5961 0.3974 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1322 -0.1322 -0.0881 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.7329 -0.1565 0.0000 0.8894 0.5929 14 -0.1565 -0.7329 0.0000 0.8894 0.5929 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 -2.5758 eV -481.34 nm f=-0.0000 =2.000 1A -> 2A 0.70294 1B -> 2B -0.70294 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00341963960 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 6.7542 eV 183.57 nm f=2.6458 =0.000 1A -> 2A 0.66891 1A -> 4A 0.22501 1B -> 2B 0.66891 1B -> 4B 0.22501 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.6676 eV 128.25 nm f=0.0000 =2.000 1A -> 3A 0.70039 1B -> 3B -0.70039 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.8007 eV 114.79 nm f=0.0000 =2.000 1A -> 4A -0.70176 1B -> 4B 0.70176 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.5575 eV 107.28 nm f=0.0000 =0.000 1A -> 3A 0.70564 1B -> 3B 0.70564 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.7039 eV 97.60 nm f=0.1742 =0.000 1A -> 2A 0.22283 1A -> 4A -0.66993 1B -> 2B 0.22283 1B -> 4B -0.66993 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 12.9466 eV 95.77 nm f=0.0000 =2.000 1A -> 5A -0.70142 1B -> 5B 0.70142 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.4215 eV 85.97 nm f=0.0000 =2.000 1A -> 6A -0.21735 1A -> 7A -0.67254 1B -> 6B 0.68713 1B -> 7B 0.16554 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.4215 eV 85.97 nm f=0.0000 =2.000 1A -> 6A -0.67254 1A -> 7A 0.21735 1B -> 6B -0.16554 1B -> 7B 0.68713 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.6949 eV 84.37 nm f=0.0000 =0.000 1A -> 5A -0.70572 1B -> 5B -0.70572 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 15.3113 eV 80.98 nm f=0.0000 =2.000 1A -> 8A 0.51221 1A -> 9A 0.48700 1B -> 8B -0.45973 1B -> 9B -0.53682 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.3113 eV 80.98 nm f=0.0000 =2.000 1A -> 8A -0.48700 1A -> 9A 0.51221 1B -> 8B -0.53682 1B -> 9B 0.45973 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.0519 eV 77.24 nm f=0.8350 =0.000 1A -> 6A 0.54867 1A -> 7A -0.44604 1B -> 6B -0.40300 1B -> 7B 0.58102 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.0519 eV 77.24 nm f=0.8350 =0.000 1A -> 6A 0.44604 1A -> 7A 0.54867 1B -> 6B 0.58102 1B -> 7B 0.40300 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.6698 eV 74.38 nm f=0.0000 =0.000 1A -> 8A -0.45145 1A -> 9A 0.54423 1B -> 8B 0.56694 1B -> 9B -0.42257 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:04:52 2021, MaxMem= 33554432 cpu: 5.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 52 5.858151 Leave Link 108 at Tue Feb 23 10:04:52 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 3.100000( 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 Feb 23 10:04:52 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 0.1707023254 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:04:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-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 Feb 23 10:04:53 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:04:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:04:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.732946167018528 Leave Link 401 at Tue Feb 23 10:04:53 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14338084. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.906517774459943 DIIS: error= 2.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.906517774459943 IErMin= 1 ErrMin= 2.61D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 2.39D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.324 Goal= None Shift= 0.000 Gap= 1.324 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=6.64D-04 OVMax= 1.03D-03 Cycle 2 Pass 0 IDiag 1: E=-0.906519187039504 Delta-E= -0.000001412580 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.906519187039504 IErMin= 2 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 2.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.105D+01 Coeff: -0.472D-01 0.105D+01 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=9.06D-05 DE=-1.41D-06 OVMax= 9.30D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.906522320240804 Delta-E= -0.000003133201 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.906522320240804 IErMin= 1 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 3.50D-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= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=9.06D-05 DE=-3.13D-06 OVMax= 6.08D-05 Cycle 4 Pass 1 IDiag 1: E=-0.906522339714816 Delta-E= -0.000000019474 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.906522339714816 IErMin= 2 ErrMin= 4.18D-06 ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-10 BMatP= 3.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-01 0.102D+01 Coeff: -0.241D-01 0.102D+01 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=7.15D-07 MaxDP=2.05D-05 DE=-1.95D-08 OVMax= 6.41D-05 Cycle 5 Pass 1 IDiag 1: E=-0.906522337503099 Delta-E= 0.000000002212 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.906522339714816 IErMin= 2 ErrMin= 4.18D-06 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 7.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.750D+00 0.269D+00 Coeff: -0.188D-01 0.750D+00 0.269D+00 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=4.16D-07 MaxDP=8.54D-06 DE= 2.21D-09 OVMax= 5.28D-05 Cycle 6 Pass 1 IDiag 1: E=-0.906522340089092 Delta-E= -0.000000002586 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.906522340089092 IErMin= 4 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 7.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.923D-01 0.637D-01 0.103D+01 Coeff: 0.192D-02-0.923D-01 0.637D-01 0.103D+01 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=6.11D-08 MaxDP=1.72D-06 DE=-2.59D-09 OVMax= 4.46D-06 Cycle 7 Pass 1 IDiag 1: E=-0.906522340112799 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 6.89D-09 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.906522340112799 IErMin= 5 ErrMin= 6.89D-09 ErrMax= 6.89D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-15 BMatP= 2.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03 0.673D-02-0.615D-02-0.908D-01 0.109D+01 Coeff: -0.134D-03 0.673D-02-0.615D-02-0.908D-01 0.109D+01 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.70D-09 MaxDP=3.87D-08 DE=-2.37D-11 OVMax= 3.16D-08 SCF Done: E(UCAM-B3LYP) = -0.906522340113 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.1781 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.694699760361D-01 PE=-2.124280474229D+00 EE= 2.775858327284D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:04:54 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 0.12388371D+02 **** Warning!!: The largest beta MO coefficient is 0.12388371D+02 Leave Link 801 at Tue Feb 23 10:04:55 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 11 was old state 12 New state 12 was old state 11 Excitation Energies [eV] at current iteration: Root 1 : -2.635743098096132 Root 2 : 6.747689215435113 Root 3 : 9.600593579677099 Root 4 : 10.778269302587440 Root 5 : 11.496636017994280 Root 6 : 12.690529629352960 Root 7 : 13.036986481596780 Root 8 : 14.444597052841640 Root 9 : 14.444597052846590 Root 10 : 14.764782109857070 Root 11 : 15.247697858600700 Root 12 : 15.247697860211230 Root 13 : 16.067160927559320 Root 14 : 16.067160927561300 Root 15 : 16.609875568390000 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.003455070761436 Root 5 not converged, maximum delta is 0.001357627303525 Root 6 not converged, maximum delta is 0.005375550347771 Root 7 not converged, maximum delta is 0.003618412965443 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.003119774500058 New state 11 was old state 12 Root 11 not converged, maximum delta is 0.098093608834615 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.098094119963088 Root 13 not converged, maximum delta is 0.042738350703688 Root 14 not converged, maximum delta is 0.042738350703678 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.635793582064188 Change is -0.000050483968056 Root 2 : 6.747573621786967 Change is -0.000115593648145 Root 3 : 9.600447092634358 Change is -0.000146487042742 Root 4 : 10.777681360502210 Change is -0.000587942085231 Root 5 : 11.496467865241480 Change is -0.000168152752799 Root 6 : 12.689668031787400 Change is -0.000861597565565 Root 7 : 13.035689863546430 Change is -0.001296618050351 Root 8 : 14.444462033771260 Change is -0.000135019070379 Root 9 : 14.444462033776250 Change is -0.000135019070342 Root 10 : 14.763784477671610 Change is -0.000997632185459 Root 11 : 15.247559027999910 Change is -0.000138832211322 Root 12 : 15.247559028012870 Change is -0.000138830587835 Root 13 : 16.067111255405080 Change is -0.000049672154232 Root 14 : 16.067111255408120 Change is -0.000049672153187 Root 15 : 16.609786112670190 Change is -0.000089455719815 Iteration 3 Dimension 39 NMult 30 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 0.005733887210217 Root 9 not converged, maximum delta is 0.005733887210216 Root 10 has converged. Root 11 not converged, maximum delta is 0.109214975266094 Root 12 not converged, maximum delta is 0.109215358042547 Root 13 not converged, maximum delta is 0.043269914749216 Root 14 not converged, maximum delta is 0.043269914749215 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.635793620220604 Change is -0.000000038156416 Root 2 : 6.747573577862421 Change is -0.000000043924546 Root 3 : 9.600446957835244 Change is -0.000000134799114 Root 4 : 10.777655382697040 Change is -0.000025977805172 Root 5 : 11.496467478468700 Change is -0.000000386772779 Root 6 : 12.689643103260100 Change is -0.000024928527296 Root 7 : 13.035686247748020 Change is -0.000003615798414 Root 8 : 14.444462033266450 Change is -0.000000000504815 Root 9 : 14.444462033271450 Change is -0.000000000504803 Root 10 : 14.763782324796370 Change is -0.000002152875246 Root 11 : 15.247558784162140 Change is -0.000000243837771 Root 12 : 15.247558784172100 Change is -0.000000243840768 Root 13 : 16.067111178501630 Change is -0.000000076903458 Root 14 : 16.067111178504590 Change is -0.000000076903524 Root 15 : 16.609786112669350 Change is -0.000000000000840 Iteration 4 Dimension 41 NMult 39 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 0.005258581122497 Root 9 not converged, maximum delta is 0.005258581122495 Root 10 has converged. Root 11 not converged, maximum delta is 0.001006944729685 Root 12 not converged, maximum delta is 0.001006942448891 Root 13 not converged, maximum delta is 0.050196708072587 Root 14 not converged, maximum delta is 0.050196708072588 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.635793620220607 Change is -0.000000000000003 Root 2 : 6.747573577862457 Change is 0.000000000000036 Root 3 : 9.600446957835244 Change is 0.000000000000000 Root 4 : 10.777655382697020 Change is -0.000000000000024 Root 5 : 11.496467478468730 Change is 0.000000000000036 Root 6 : 12.689643103260090 Change is -0.000000000000018 Root 7 : 13.035686247748070 Change is 0.000000000000054 Root 8 : 14.444461669130690 Change is -0.000000364135759 Root 9 : 14.444461669135670 Change is -0.000000364135777 Root 10 : 14.763782324796380 Change is 0.000000000000018 Root 11 : 15.247558784162200 Change is 0.000000000000060 Root 12 : 15.247558784172100 Change is 0.000000000000006 Root 13 : 16.067111178499940 Change is -0.000000000001686 Root 14 : 16.067111178502820 Change is -0.000000000001770 Root 15 : 16.609786112669410 Change is 0.000000000000066 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 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= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 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= 7 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= 8 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 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= 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-15 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 4.0565 16.4555 2.7203 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.7708 0.5942 0.1847 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.1099 -0.9426 0.0000 2.1205 0.8347 14 0.9426 1.1099 0.0000 2.1205 0.8347 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 -0.1434 0.0206 0.0553 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1792 0.0321 0.0459 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.4653 0.3951 0.0000 0.3726 0.4207 14 -0.3951 -0.4653 0.0000 0.3726 0.4207 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 -1.1574 -1.3628 0.0000 14 1.3628 -1.1574 0.0000 15 -0.2818 -1.6660 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 -0.8399 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 -0.7269 -0.7269 0.1565 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.0500 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 -0.2443 -0.2443 -3.3728 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 -1.3628 1.1574 14 0.0000 0.0000 0.0000 0.0000 -1.1574 -1.3628 15 0.0000 0.0000 0.0000 0.0000 -1.8408 0.3114 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 13 908.4191 -908.4192 0.0000 0.0000 14 -908.4192 908.4191 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 -0.5816 0.5816 0.3878 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1382 -0.1382 -0.0921 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.5164 -0.3725 0.0000 0.8889 0.5926 14 -0.3725 -0.5164 0.0000 0.8889 0.5926 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 -2.6358 eV -470.39 nm f=-0.0000 =2.000 1A -> 2A 0.70299 1B -> 2B -0.70299 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00338597754 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 6.7476 eV 183.75 nm f=2.7203 =0.000 1A -> 2A 0.66823 1A -> 4A -0.22676 1B -> 2B 0.66823 1B -> 4B -0.22676 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.6004 eV 129.14 nm f=0.0000 =2.000 1A -> 3A 0.70123 1B -> 3B -0.70123 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.7777 eV 115.04 nm f=0.0000 =2.000 1A -> 4A 0.70185 1B -> 4B -0.70185 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.4965 eV 107.85 nm f=0.0000 =0.000 1A -> 3A 0.70570 1B -> 3B 0.70570 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.6896 eV 97.71 nm f=0.1847 =0.000 1A -> 2A 0.22439 1A -> 4A 0.66929 1B -> 2B 0.22439 1B -> 4B 0.66929 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.0357 eV 95.11 nm f=0.0000 =2.000 1A -> 5A -0.70222 1B -> 5B 0.70222 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.4445 eV 85.84 nm f=0.0000 =2.000 1A -> 6A 0.37157 1A -> 7A -0.60123 1B -> 6B -0.37157 1B -> 7B 0.60123 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.4445 eV 85.84 nm f=0.0000 =2.000 1A -> 6A -0.60123 1A -> 7A -0.37157 1B -> 6B 0.60123 1B -> 7B 0.37157 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.7638 eV 83.98 nm f=0.0000 =0.000 1A -> 5A -0.70579 1B -> 5B -0.70579 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 15.2476 eV 81.31 nm f=0.0000 =2.000 1A -> 8A -0.62903 1A -> 9A -0.32227 1B -> 8B 0.32227 1B -> 9B 0.62903 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.2476 eV 81.31 nm f=0.0000 =2.000 1A -> 8A -0.32227 1A -> 9A 0.62903 1B -> 8B -0.62903 1B -> 9B 0.32227 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.0671 eV 77.17 nm f=0.8347 =0.000 1A -> 6A 0.70710 1B -> 6B 0.70710 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.0671 eV 77.17 nm f=0.8347 =0.000 1A -> 7A 0.70710 1B -> 7B 0.70710 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.6098 eV 74.65 nm f=0.0000 =0.000 1A -> 8A -0.46211 1A -> 9A 0.53520 1B -> 8B 0.53520 1B -> 9B -0.46211 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:05:00 2021, MaxMem= 33554432 cpu: 5.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 53 5.952637 Leave Link 108 at Tue Feb 23 10:05:00 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 3.150000( 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 Feb 23 10:05:00 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 0.1679927646 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:05:00 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= 1.78D-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 Feb 23 10:05:00 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:05:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:05:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.731646862048446 Leave Link 401 at Tue Feb 23 10:05:01 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=14338084. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.904376117498432 DIIS: error= 2.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.904376117498432 IErMin= 1 ErrMin= 2.39D-04 ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 2.20D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.315 Goal= None Shift= 0.000 Gap= 1.315 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=6.30D-04 OVMax= 9.71D-04 Cycle 2 Pass 0 IDiag 1: E=-0.904377386438561 Delta-E= -0.000001268940 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.904377386438561 IErMin= 2 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 2.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.105D+01 Coeff: -0.484D-01 0.105D+01 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=8.42D-05 DE=-1.27D-06 OVMax= 8.78D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.904380062916504 Delta-E= -0.000002676478 Rises=F Damp=F DIIS: error= 9.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.904380062916504 IErMin= 1 ErrMin= 9.63D-05 ErrMax= 9.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 2.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=8.42D-05 DE=-2.68D-06 OVMax= 6.91D-05 Cycle 4 Pass 1 IDiag 1: E=-0.904380084843169 Delta-E= -0.000000021927 Rises=F Damp=F DIIS: error= 3.43D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.904380084843169 IErMin= 2 ErrMin= 3.43D-06 ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-10 BMatP= 2.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-01 0.103D+01 Coeff: -0.300D-01 0.103D+01 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=7.14D-07 MaxDP=1.28D-05 DE=-2.19D-08 OVMax= 8.50D-06 Cycle 5 Pass 1 IDiag 1: E=-0.904380085023374 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.904380085023374 IErMin= 3 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 5.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-02-0.104D+00 0.110D+01 Coeff: 0.231D-02-0.104D+00 0.110D+01 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=1.37D-06 DE=-1.80D-10 OVMax= 9.82D-07 Cycle 6 Pass 1 IDiag 1: E=-0.904380085026687 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.00D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.904380085026687 IErMin= 4 ErrMin= 1.00D-08 ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-15 BMatP= 2.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.808D-02-0.105D+00 0.110D+01 Coeff: -0.162D-03 0.808D-02-0.105D+00 0.110D+01 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=2.61D-09 MaxDP=5.79D-08 DE=-3.31D-12 OVMax= 4.78D-08 SCF Done: E(UCAM-B3LYP) = -0.904380085027 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.1722 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.715251040927D-01 PE=-2.119258403200D+00 EE= 2.753604494491D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:05:02 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 0.12391100D+02 **** Warning!!: The largest beta MO coefficient is 0.12391100D+02 Leave Link 801 at Tue Feb 23 10:05:02 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 11 was old state 12 New state 12 was old state 11 Excitation Energies [eV] at current iteration: Root 1 : -2.692931236546172 Root 2 : 6.742192731151381 Root 3 : 9.536484506417166 Root 4 : 10.756409783469960 Root 5 : 11.435469044998780 Root 6 : 12.678113244970090 Root 7 : 13.132808225895910 Root 8 : 14.465426329620300 Root 9 : 14.465426329623390 Root 10 : 14.844543279821990 Root 11 : 15.188197844121610 Root 12 : 15.188197844216970 Root 13 : 16.080961825571950 Root 14 : 16.080961825575750 Root 15 : 16.554016026153140 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.003350048258570 Root 5 not converged, maximum delta is 0.001213865495683 Root 6 not converged, maximum delta is 0.005350934562473 Root 7 not converged, maximum delta is 0.003938060927140 Root 8 not converged, maximum delta is 0.002133009485596 Root 9 not converged, maximum delta is 0.002133009485602 Root 10 not converged, maximum delta is 0.003543679184793 New state 11 was old state 12 Root 11 not converged, maximum delta is 0.360941423308260 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.360940213567184 Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.692977612435350 Change is -0.000046375889179 Root 2 : 6.742076757812958 Change is -0.000115973338423 Root 3 : 9.536350215558892 Change is -0.000134290858273 Root 4 : 10.755858030729340 Change is -0.000551752740623 Root 5 : 11.435280579392920 Change is -0.000188465605855 Root 6 : 12.677279154282720 Change is -0.000834090687370 Root 7 : 13.131537219011920 Change is -0.001271006883985 Root 8 : 14.465274616943100 Change is -0.000151712677199 Root 9 : 14.465274616946160 Change is -0.000151712677229 Root 10 : 14.843671035219940 Change is -0.000872244602058 Root 11 : 15.188072434787890 Change is -0.000125409429088 Root 12 : 15.188072434793390 Change is -0.000125409328220 Root 13 : 16.080922479987140 Change is -0.000039345584806 Root 14 : 16.080922479990930 Change is -0.000039345584824 Root 15 : 16.553959086500330 Change is -0.000056939652803 Iteration 3 Dimension 39 NMult 30 NNew 9 CISAX will form 9 AO SS matrices at one time. NMat= 9 NSing= 9 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001011430240996 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.003866586622254 Root 9 not converged, maximum delta is 0.003866586622248 Root 10 has converged. Root 11 not converged, maximum delta is 0.153229211885364 Root 12 not converged, maximum delta is 0.153228941117816 Root 13 not converged, maximum delta is 0.002417382352510 Root 14 not converged, maximum delta is 0.002417382352501 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.692977717480748 Change is -0.000000105045397 Root 2 : 6.742076707411841 Change is -0.000000050401117 Root 3 : 9.536350122357847 Change is -0.000000093201046 Root 4 : 10.755832328121270 Change is -0.000025702608067 Root 5 : 11.435280239085530 Change is -0.000000340307392 Root 6 : 12.677253758602200 Change is -0.000025395680525 Root 7 : 13.131534077985400 Change is -0.000003141026522 Root 8 : 14.465274259402410 Change is -0.000000357540689 Root 9 : 14.465274259405430 Change is -0.000000357540726 Root 10 : 14.843669793090380 Change is -0.000001242129554 Root 11 : 15.188072217953230 Change is -0.000000216834658 Root 12 : 15.188072217958150 Change is -0.000000216835238 Root 13 : 16.080922479942690 Change is -0.000000000044452 Root 14 : 16.080922479946470 Change is -0.000000000044458 Root 15 : 16.553959086500270 Change is -0.000000000000060 Iteration 4 Dimension 42 NMult 39 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.004004191954266 Root 9 not converged, maximum delta is 0.004004191954265 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.012754970346540 Root 14 not converged, maximum delta is 0.012754970346537 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.692977717658302 Change is -0.000000000177554 Root 2 : 6.742076707411877 Change is 0.000000000000036 Root 3 : 9.536350122357822 Change is -0.000000000000024 Root 4 : 10.755832084040530 Change is -0.000000244080744 Root 5 : 11.435280239085490 Change is -0.000000000000042 Root 6 : 12.677253758602190 Change is -0.000000000000012 Root 7 : 13.131534077985400 Change is 0.000000000000000 Root 8 : 14.465274259402050 Change is -0.000000000000363 Root 9 : 14.465274259405120 Change is -0.000000000000314 Root 10 : 14.843669793090400 Change is 0.000000000000012 Root 11 : 15.188072217953250 Change is 0.000000000000018 Root 12 : 15.188072217958100 Change is -0.000000000000042 Root 13 : 16.080922430595510 Change is -0.000000049347186 Root 14 : 16.080922430599260 Change is -0.000000049347217 Root 15 : 16.553959086500370 Change is 0.000000000000097 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 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= 5 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= 6 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= 7 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= 8 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= 9 X2= 1.000 Y2= 0.000 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= 10 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= 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= 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=-9.99D-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=-1.67D-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=-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 4.1142 16.9265 2.7959 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.7943 0.6310 0.1960 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.2553 -0.7362 0.0000 2.1177 0.8343 14 0.7362 1.2553 0.0000 2.1177 0.8343 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 -0.1378 0.0190 0.0511 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1817 0.0330 0.0472 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.5266 0.3088 0.0000 0.3727 0.4204 14 -0.3088 -0.5266 0.0000 0.3727 0.4204 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 -0.9192 -1.5673 0.0000 14 1.5673 -0.9192 0.0000 15 -0.2873 -1.6985 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 -0.8205 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 -0.7188 -0.7188 0.1931 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.0813 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 -0.2480 -0.2480 -3.4401 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 -1.5673 0.9192 14 0.0000 0.0000 0.0000 0.0000 -0.9192 -1.5673 15 0.0000 0.0000 0.0000 0.0000 -1.8633 0.3152 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 13 815.9276 -815.9276 0.0000 0.0000 14 -815.9276 815.9276 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 -0.5671 0.5671 0.3780 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1443 -0.1443 -0.0962 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.6610 -0.2274 0.0000 0.8884 0.5922 14 -0.2274 -0.6610 0.0000 0.8884 0.5922 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 -2.6930 eV -460.40 nm f=-0.0000 =2.000 1A -> 2A 0.70305 1B -> 2B -0.70305 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00334519946 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 6.7421 eV 183.90 nm f=2.7959 =0.000 1A -> 2A 0.66754 1A -> 4A -0.22853 1B -> 2B 0.66754 1B -> 4B -0.22853 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.5364 eV 130.01 nm f=0.0000 =2.000 1A -> 3A 0.70200 1B -> 3B -0.70200 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.7558 eV 115.27 nm f=0.0000 =2.000 1A -> 4A 0.70192 1B -> 4B -0.70192 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.4353 eV 108.42 nm f=0.0000 =0.000 1A -> 3A 0.70577 1B -> 3B 0.70577 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.6773 eV 97.80 nm f=0.1960 =0.000 1A -> 2A 0.22595 1A -> 4A 0.66864 1B -> 2B 0.22595 1B -> 4B 0.66864 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.1315 eV 94.42 nm f=0.0000 =2.000 1A -> 5A -0.70294 1B -> 5B 0.70294 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.4653 eV 85.71 nm f=0.0000 =2.000 1A -> 6A 0.46124 1A -> 7A -0.53554 1B -> 6B -0.52069 1B -> 7B 0.47794 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.4653 eV 85.71 nm f=0.0000 =2.000 1A -> 6A -0.53554 1A -> 7A -0.46124 1B -> 6B 0.47794 1B -> 7B 0.52069 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.8437 eV 83.53 nm f=0.0000 =0.000 1A -> 5A -0.70587 1B -> 5B -0.70587 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 15.1881 eV 81.63 nm f=0.0000 =2.000 1A -> 9A -0.70593 1B -> 8B 0.23635 1B -> 9B 0.66609 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.1881 eV 81.63 nm f=0.0000 =2.000 1A -> 8A 0.70593 1B -> 8B -0.66609 1B -> 9B 0.23634 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.0809 eV 77.10 nm f=0.8343 =0.000 1A -> 6A 0.70069 1B -> 6B 0.68478 1B -> 7B 0.17629 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.0809 eV 77.10 nm f=0.8343 =0.000 1A -> 7A 0.70069 1B -> 6B -0.17629 1B -> 7B 0.68478 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.5540 eV 74.90 nm f=0.0000 =0.000 1A -> 8A 0.43636 1A -> 9A -0.55640 1B -> 8B 0.25776 1B -> 9B -0.65844 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:05:08 2021, MaxMem= 33554432 cpu: 5.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 54 6.047124 Leave Link 108 at Tue Feb 23 10:05:08 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 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 Feb 23 10:05:08 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1653678777 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:05:08 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-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 Feb 23 10:05:08 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:05:08 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:05:08 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.730407404647675 Leave Link 401 at Tue Feb 23 10:05:08 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=14338030. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.902326539277741 DIIS: error= 2.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.902326539277741 IErMin= 1 ErrMin= 2.20D-04 ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 2.04D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.307 Goal= None Shift= 0.000 Gap= 1.307 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=5.96D-04 OVMax= 9.17D-04 Cycle 2 Pass 0 IDiag 1: E=-0.902327677911363 Delta-E= -0.000001138634 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.902327677911363 IErMin= 2 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-01 0.105D+01 Coeff: -0.496D-01 0.105D+01 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=7.91D-05 DE=-1.14D-06 OVMax= 8.31D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.902328798198539 Delta-E= -0.000001120287 Rises=F Damp=F DIIS: error= 7.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.902328798198539 IErMin= 1 ErrMin= 7.32D-05 ErrMax= 7.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 2.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=7.91D-05 DE=-1.12D-06 OVMax= 8.52D-05 Cycle 4 Pass 1 IDiag 1: E=-0.902328828536598 Delta-E= -0.000000030338 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.902328828536598 IErMin= 2 ErrMin= 3.50D-06 ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-10 BMatP= 2.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-01 0.104D+01 Coeff: -0.396D-01 0.104D+01 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=9.66D-07 MaxDP=1.40D-05 DE=-3.03D-08 OVMax= 9.66D-06 Cycle 5 Pass 1 IDiag 1: E=-0.902328828773155 Delta-E= -0.000000000237 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.902328828773155 IErMin= 3 ErrMin= 2.05D-07 ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-12 BMatP= 7.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.881D-01 0.109D+01 Coeff: 0.256D-02-0.881D-01 0.109D+01 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=7.15D-08 MaxDP=1.42D-06 DE=-2.37D-10 OVMax= 1.80D-06 Cycle 6 Pass 1 IDiag 1: E=-0.902328828774630 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.902328828774630 IErMin= 3 ErrMin= 2.05D-07 ErrMax= 3.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 3.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-02-0.587D-01 0.703D+00 0.354D+00 Coeff: 0.172D-02-0.587D-01 0.703D+00 0.354D+00 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=3.09D-07 DE=-1.48D-12 OVMax= 1.83D-06 Cycle 7 Pass 1 IDiag 1: E=-0.902328828775871 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.902328828775871 IErMin= 5 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-13 BMatP= 2.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.469D-02-0.763D-01 0.349D+00 0.723D+00 Coeff: -0.114D-03 0.469D-02-0.763D-01 0.349D+00 0.723D+00 Gap= 0.127 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=5.26D-09 MaxDP=1.29D-07 DE=-1.24D-12 OVMax= 6.22D-07 SCF Done: E(UCAM-B3LYP) = -0.902328828776 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.1664 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.735685180375D-01 PE=-2.114487439789D+00 EE= 2.732222152909D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:05:10 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 0.12391735D+02 **** Warning!!: The largest beta MO coefficient is 0.12391735D+02 Leave Link 801 at Tue Feb 23 10:05:10 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 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 : -2.747492804642130 Root 2 : 6.737680365494456 Root 3 : 9.475681476647898 Root 4 : 10.735771210169700 Root 5 : 11.374834280513690 Root 6 : 12.667570144586200 Root 7 : 13.232991324674710 Root 8 : 14.484044791010520 Root 9 : 14.484044791012900 Root 10 : 14.932579006228160 Root 11 : 15.132843780948440 Root 12 : 15.132843780969350 Root 13 : 16.093287687056950 Root 14 : 16.093287687057960 Root 15 : 16.502250163571070 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.003149699660124 Root 5 not converged, maximum delta is 0.001050498391728 Root 6 not converged, maximum delta is 0.005349571791861 Root 7 not converged, maximum delta is 0.004216057441438 Root 8 not converged, maximum delta is 0.004222659466765 Root 9 not converged, maximum delta is 0.004222659466760 Root 10 not converged, maximum delta is 0.003814928054646 New state 11 was old state 12 Root 11 not converged, maximum delta is 0.156323725121863 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.156324019057398 Root 13 not converged, maximum delta is 0.009546602642541 Root 14 not converged, maximum delta is 0.009546602642538 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.747536489064917 Change is -0.000043684422788 Root 2 : 6.737563221234276 Change is -0.000117144260180 Root 3 : 9.475558417164139 Change is -0.000123059483758 Root 4 : 10.735257449868010 Change is -0.000513760301693 Root 5 : 11.374659017389460 Change is -0.000175263124237 Root 6 : 12.666768313185630 Change is -0.000801831400571 Root 7 : 13.231916783972160 Change is -0.001074540702546 Root 8 : 14.483925661336590 Change is -0.000119129673924 Root 9 : 14.483925661339010 Change is -0.000119129673894 Root 10 : 14.931731346998150 Change is -0.000847659230008 Root 11 : 15.132678631720290 Change is -0.000165149249061 Root 12 : 15.132678631723670 Change is -0.000165149224766 Root 13 : 16.093232342790630 Change is -0.000055344266317 Root 14 : 16.093232342791670 Change is -0.000055344266292 Root 15 : 16.502196249515200 Change is -0.000053914055862 Iteration 3 Dimension 41 NMult 30 NNew 11 CISAX will form 11 AO SS matrices at one time. NMat= 11 NSing= 11 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001019004855656 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.005780210060271 Root 9 not converged, maximum delta is 0.005780210060270 Root 10 has converged. Root 11 not converged, maximum delta is 0.027802520982832 Root 12 not converged, maximum delta is 0.027802713464396 Root 13 not converged, maximum delta is 0.044880459736353 Root 14 not converged, maximum delta is 0.044880459736355 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.747536579639357 Change is -0.000000090574439 Root 2 : 6.737563208317864 Change is -0.000000012916412 Root 3 : 9.475558386252045 Change is -0.000000030912095 Root 4 : 10.735233041440050 Change is -0.000024408427957 Root 5 : 11.374658756317120 Change is -0.000000261072338 Root 6 : 12.666745191447380 Change is -0.000023121738248 Root 7 : 13.231915054911180 Change is -0.000001729060989 Root 8 : 14.483925364699130 Change is -0.000000296637467 Root 9 : 14.483925364701490 Change is -0.000000296637522 Root 10 : 14.931730048183200 Change is -0.000001298814951 Root 11 : 15.132678455307660 Change is -0.000000176412626 Root 12 : 15.132678455310510 Change is -0.000000176413164 Root 13 : 16.093232264388240 Change is -0.000000078402386 Root 14 : 16.093232264389290 Change is -0.000000078402374 Root 15 : 16.502196249515210 Change is 0.000000000000006 Iteration 4 Dimension 42 NMult 41 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 has converged. Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.007797100785517 Root 12 not converged, maximum delta is 0.007797102323700 Root 13 not converged, maximum delta is 0.046777820653462 Root 14 not converged, maximum delta is 0.046777820653467 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.747536579996124 Change is -0.000000000356767 Root 2 : 6.737563208317828 Change is -0.000000000000036 Root 3 : 9.475558386251960 Change is -0.000000000000085 Root 4 : 10.735232784283430 Change is -0.000000257156614 Root 5 : 11.374658756317080 Change is -0.000000000000036 Root 6 : 12.666745191447370 Change is -0.000000000000012 Root 7 : 13.231915054911200 Change is 0.000000000000024 Root 8 : 14.483925364699100 Change is -0.000000000000030 Root 9 : 14.483925364701540 Change is 0.000000000000048 Root 10 : 14.931730048183180 Change is -0.000000000000024 Root 11 : 15.132678455307640 Change is -0.000000000000018 Root 12 : 15.132678455310490 Change is -0.000000000000018 Root 13 : 16.093232264388220 Change is -0.000000000000024 Root 14 : 16.093232264389260 Change is -0.000000000000036 Root 15 : 16.502196249515200 Change is -0.000000000000012 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2.000 S2= 2.000 ExtSpn: IState= 2 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= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 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= 5 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= 6 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= 7 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= 8 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= 9 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= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 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= 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=-7.77D-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= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.1716 17.4020 2.8725 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.8186 0.6701 0.2080 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8220 1.1997 0.0000 2.1149 0.8339 14 1.1997 -0.8220 0.0000 2.1149 0.8339 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 -0.1324 0.0175 0.0472 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1839 0.0338 0.0484 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.3451 -0.5036 0.0000 0.3727 0.4202 14 -0.5036 0.3451 0.0000 0.3727 0.4202 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 1.5228 -1.0435 0.0000 14 -1.0435 -1.5228 0.0000 15 -0.2928 -1.7309 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 -0.8007 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 -0.7118 -0.7118 0.2227 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.1122 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 -0.2496 -0.2496 -3.5085 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 -1.0435 -1.5228 14 0.0000 0.0000 0.0000 0.0000 -1.5228 1.0435 15 0.0000 0.0000 0.0000 0.0000 -1.8862 0.3190 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -885.2183 885.2184 0.0000 0.0000 14 885.2184 -885.2183 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 -0.5524 0.5524 0.3682 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1506 -0.1506 -0.1004 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.2837 -0.6042 0.0000 0.8879 0.5919 14 -0.6042 -0.2837 0.0000 0.8879 0.5919 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 -2.7475 eV -451.26 nm f=-0.0000 =2.000 1A -> 2A 0.70309 1B -> 2B -0.70309 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00329894460 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 6.7376 eV 184.02 nm f=2.8725 =0.000 1A -> 2A 0.66683 1A -> 4A -0.23031 1B -> 2B 0.66683 1B -> 4B -0.23031 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.4756 eV 130.85 nm f=0.0000 =2.000 1A -> 3A 0.70267 1B -> 3B -0.70267 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.7352 eV 115.49 nm f=0.0000 =2.000 1A -> 4A 0.70199 1B -> 4B -0.70199 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.3747 eV 109.00 nm f=0.0000 =0.000 1A -> 3A 0.70586 1B -> 3B 0.70586 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.6667 eV 97.88 nm f=0.2080 =0.000 1A -> 2A 0.22753 1A -> 4A 0.66797 1B -> 2B 0.22753 1B -> 4B 0.66797 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.2319 eV 93.70 nm f=0.0000 =2.000 1A -> 5A -0.70357 1B -> 5B 0.70357 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.4839 eV 85.60 nm f=0.0000 =2.000 1A -> 7A -0.70663 1B -> 7B 0.70663 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.4839 eV 85.60 nm f=0.0000 =2.000 1A -> 6A -0.70663 1B -> 6B 0.70663 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.9317 eV 83.03 nm f=0.0000 =0.000 1A -> 5A -0.70596 1B -> 5B -0.70596 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 15.1327 eV 81.93 nm f=0.0000 =2.000 1A -> 8A 0.17074 1A -> 9A 0.68585 1B -> 8B -0.17074 1B -> 9B -0.68585 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.1327 eV 81.93 nm f=0.0000 =2.000 1A -> 8A -0.68585 1A -> 9A 0.17074 1B -> 8B 0.68585 1B -> 9B -0.17074 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.0932 eV 77.04 nm f=0.8339 =0.000 1A -> 6A 0.52108 1A -> 7A 0.47799 1B -> 6B 0.52108 1B -> 7B 0.47799 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.0932 eV 77.04 nm f=0.8339 =0.000 1A -> 6A 0.47799 1A -> 7A -0.52108 1B -> 6B 0.47799 1B -> 7B -0.52108 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.5022 eV 75.13 nm f=0.0000 =0.000 1A -> 8A -0.64849 1A -> 9A 0.28187 1B -> 8B -0.64849 1B -> 9B 0.28187 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:05:15 2021, MaxMem= 33554432 cpu: 5.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 55 6.141610 Leave Link 108 at Tue Feb 23 10:05:15 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.250000( 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 Feb 23 10:05:15 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1628237565 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:05:15 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Tue Feb 23 10:05:16 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:05:16 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:05:16 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.729225862249329 Leave Link 401 at Tue Feb 23 10:05:16 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=14338030. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.900364424987233 DIIS: error= 2.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.900364424987233 IErMin= 1 ErrMin= 2.03D-04 ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 1.94D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.299 Goal= None Shift= 0.000 Gap= 1.299 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=5.65D-04 OVMax= 8.65D-04 Cycle 2 Pass 0 IDiag 1: E=-0.900365447422607 Delta-E= -0.000001022435 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.900365447422607 IErMin= 2 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-01 0.105D+01 Coeff: -0.498D-01 0.105D+01 Gap= 0.124 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=7.46D-05 DE=-1.02D-06 OVMax= 7.86D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.900364476193253 Delta-E= 0.000000971229 Rises=F Damp=F DIIS: error= 8.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.900364476193253 IErMin= 1 ErrMin= 8.42D-05 ErrMax= 8.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-07 BMatP= 3.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.124 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=7.46D-05 DE= 9.71D-07 OVMax= 1.01D-04 Cycle 4 Pass 1 IDiag 1: E=-0.900364520021105 Delta-E= -0.000000043828 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.900364520021105 IErMin= 2 ErrMin= 3.45D-06 ErrMax= 3.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-10 BMatP= 3.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.105D+01 Coeff: -0.455D-01 0.105D+01 Gap= 0.124 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.48D-05 DE=-4.38D-08 OVMax= 1.05D-05 Cycle 5 Pass 1 IDiag 1: E=-0.900364520302721 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.900364520302721 IErMin= 3 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-12 BMatP= 9.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-02-0.866D-01 0.108D+01 Coeff: 0.320D-02-0.866D-01 0.108D+01 Gap= 0.124 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=6.62D-08 MaxDP=1.04D-06 DE=-2.82D-10 OVMax= 9.08D-07 Cycle 6 Pass 1 IDiag 1: E=-0.900364520305121 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.58D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.900364520305121 IErMin= 4 ErrMin= 2.58D-08 ErrMax= 2.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-14 BMatP= 2.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-04 0.274D-02-0.606D-01 0.106D+01 Coeff: -0.785D-04 0.274D-02-0.606D-01 0.106D+01 Gap= 0.124 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=4.38D-09 MaxDP=1.10D-07 DE=-2.40D-12 OVMax= 4.37D-07 SCF Done: E(UCAM-B3LYP) = -0.900364520305 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.1609 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.755953930372D-01 PE=-2.109951139452D+00 EE= 2.711674696202D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:05:17 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 0.12390510D+02 **** Warning!!: The largest beta MO coefficient is 0.12390510D+02 Leave Link 801 at Tue Feb 23 10:05:17 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 8 was old state 9 New state 9 was old state 8 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 : -2.799579148392810 Root 2 : 6.734034962726178 Root 3 : 9.418359201727903 Root 4 : 10.716355502691000 Root 5 : 11.315352531391440 Root 6 : 12.659048257507020 Root 7 : 13.335671686958860 Root 8 : 14.500536964965080 Root 9 : 14.500536964965680 Root 10 : 15.025935810693240 Root 11 : 15.081316036607910 Root 12 : 15.081316036614130 Root 13 : 16.103994981203250 Root 14 : 16.103994981206800 Root 15 : 16.454390051752930 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.002962952550262 Root 5 has converged. Root 6 not converged, maximum delta is 0.005029611554626 Root 7 not converged, maximum delta is 0.004357299765415 Root 8 not converged, maximum delta is 0.004713714221384 Root 9 not converged, maximum delta is 0.004713714221370 Root 10 not converged, maximum delta is 0.003979669279081 New state 11 was old state 12 Root 11 not converged, maximum delta is 0.346704356263790 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.346704386699922 Root 13 not converged, maximum delta is 0.011889694954909 Root 14 not converged, maximum delta is 0.011889694954905 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.799621761558587 Change is -0.000042613165778 Root 2 : 6.733922580530173 Change is -0.000112382196005 Root 3 : 9.418246589843013 Change is -0.000112611884889 Root 4 : 10.715886571459350 Change is -0.000468931231653 Root 5 : 11.315190766049070 Change is -0.000161765342369 Root 6 : 12.658178588449800 Change is -0.000869669057214 Root 7 : 13.334634202286160 Change is -0.001037484672704 Root 8 : 14.500419607259540 Change is -0.000117357705541 Root 9 : 14.500419607260110 Change is -0.000117357705565 Root 10 : 15.025107413654630 Change is -0.000828397038618 Root 11 : 15.081199221052650 Change is -0.000116815561481 Root 12 : 15.081199221073830 Change is -0.000116815534074 Root 13 : 16.103965505610430 Change is -0.000029475592821 Root 14 : 16.103965505613830 Change is -0.000029475592972 Root 15 : 16.454321073232890 Change is -0.000068978520041 Iteration 3 Dimension 40 NMult 30 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001012258385499 Root 5 has converged. Root 6 not converged, maximum delta is 0.001177291507297 Root 7 has converged. Root 8 not converged, maximum delta is 0.137734915758595 Root 9 not converged, maximum delta is 0.137734915758601 Root 10 has converged. New state 11 was old state 12 Root 11 not converged, maximum delta is 0.386134943298406 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.386134850579520 Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.799621837401227 Change is -0.000000075842639 Root 2 : 6.733922559710659 Change is -0.000000020819514 Root 3 : 9.418246570052036 Change is -0.000000019790978 Root 4 : 10.715863821727520 Change is -0.000022749731827 Root 5 : 11.315190762190850 Change is -0.000000003858221 Root 6 : 12.658150015505190 Change is -0.000028572944613 Root 7 : 13.334633120583580 Change is -0.000001081702579 Root 8 : 14.500419336259680 Change is -0.000000270999866 Root 9 : 14.500419336260280 Change is -0.000000270999829 Root 10 : 15.025106150461460 Change is -0.000001263193171 Root 11 : 15.081199039605180 Change is -0.000000181468653 Root 12 : 15.081199039608380 Change is -0.000000181444267 Root 13 : 16.103965462259840 Change is -0.000000043350591 Root 14 : 16.103965462262950 Change is -0.000000043350881 Root 15 : 16.454321073205790 Change is -0.000000000027093 Iteration 4 Dimension 42 NMult 40 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.107624371013924 Root 9 not converged, maximum delta is 0.107624371013919 Root 10 has converged. Root 11 not converged, maximum delta is 0.010902857535886 Root 12 not converged, maximum delta is 0.010902856235034 Root 13 not converged, maximum delta is 0.006014973219176 Root 14 not converged, maximum delta is 0.006014973219159 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.799621837998060 Change is -0.000000000596834 Root 2 : 6.733922546546272 Change is -0.000000013164387 Root 3 : 9.418246570052041 Change is 0.000000000000006 Root 4 : 10.715863561107230 Change is -0.000000260620295 Root 5 : 11.315190762190900 Change is 0.000000000000048 Root 6 : 12.658149907955140 Change is -0.000000107550049 Root 7 : 13.334633120583620 Change is 0.000000000000042 Root 8 : 14.500419336259690 Change is 0.000000000000012 Root 9 : 14.500419336260290 Change is 0.000000000000012 Root 10 : 15.025106150461480 Change is 0.000000000000024 Root 11 : 15.081199039605190 Change is 0.000000000000006 Root 12 : 15.081199039608330 Change is -0.000000000000048 Root 13 : 16.103965462259840 Change is -0.000000000000006 Root 14 : 16.103965462263090 Change is 0.000000000000139 Root 15 : 16.454321073205830 Change is 0.000000000000036 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 X2= 1.000 Y2= 0.000 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= 5 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= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 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= 8 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= 9 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= 10 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= 11 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= 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= 8.88D-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= 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 4.2287 17.8818 2.9501 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.8437 0.7118 0.2207 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.4392 0.2022 0.0000 2.1122 0.8334 14 -0.2022 1.4392 0.0000 2.1122 0.8334 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 -0.1271 0.0162 0.0435 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1860 0.0346 0.0496 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.6047 -0.0849 0.0000 0.3728 0.4200 14 0.0849 -0.6047 0.0000 0.3728 0.4200 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 0.2608 -1.8568 0.0000 14 1.8568 0.2608 0.0000 15 -0.2982 -1.7633 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 -0.7807 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 -0.7058 -0.7058 0.2457 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.1425 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 -0.2493 -0.2493 -3.5777 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 -1.8568 -0.2608 14 0.0000 0.0000 0.0000 0.0000 0.2608 -1.8568 15 0.0000 0.0000 0.0000 0.0000 -1.9095 0.3229 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -0.0006 -0.0002 90.00 14 0.0000 0.0000 0.0006 0.0002 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 -265.4476 265.4468 0.0000 -0.0003 14 265.4471 -265.4464 0.0000 0.0002 15 0.0011 -0.0011 0.0000 0.0000 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 -0.5376 0.5376 0.3584 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1569 -0.1569 -0.1046 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.8703 -0.0172 0.0000 0.8874 0.5916 14 -0.0172 -0.8703 0.0000 0.8874 0.5916 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 -2.7996 eV -442.86 nm f=-0.0000 =2.000 1A -> 2A 0.70314 1B -> 2B -0.70314 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00324873422 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 6.7339 eV 184.12 nm f=2.9501 =0.000 1A -> 2A 0.66611 1A -> 4A 0.23212 1B -> 2B 0.66611 1B -> 4B 0.23212 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.4182 eV 131.64 nm f=0.0000 =2.000 1A -> 3A 0.70325 1B -> 3B -0.70325 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.7159 eV 115.70 nm f=0.0000 =2.000 1A -> 4A -0.70206 1B -> 4B 0.70206 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.3152 eV 109.57 nm f=0.0000 =0.000 1A -> 3A 0.70595 1B -> 3B 0.70595 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.6581 eV 97.95 nm f=0.2207 =0.000 1A -> 2A 0.22911 1A -> 4A -0.66729 1B -> 2B 0.22911 1B -> 4B -0.66729 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.3346 eV 92.98 nm f=0.0000 =2.000 1A -> 5A -0.70411 1B -> 5B 0.70411 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.5004 eV 85.50 nm f=0.0000 =2.000 1A -> 6A -0.37614 1A -> 7A -0.59838 1B -> 6B 0.35742 1B -> 7B 0.60975 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5004 eV 85.50 nm f=0.0000 =2.000 1A -> 6A -0.59838 1A -> 7A 0.37614 1B -> 6B 0.60975 1B -> 7B -0.35742 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.0251 eV 82.52 nm f=0.0000 =0.000 1A -> 5A -0.70605 1B -> 5B -0.70605 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 15.0812 eV 82.21 nm f=0.0000 =2.000 1A -> 8A 0.70437 1B -> 8B -0.70559 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.0812 eV 82.21 nm f=0.0000 =2.000 1A -> 9A -0.70437 1B -> 9B 0.70559 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.1040 eV 76.99 nm f=0.8334 =0.000 1A -> 6A 0.41243 1A -> 7A 0.57437 1B -> 6B 0.39443 1B -> 7B 0.58687 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.1040 eV 76.99 nm f=0.8334 =0.000 1A -> 6A 0.57437 1A -> 7A -0.41243 1B -> 6B 0.58687 1B -> 7B -0.39443 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.4543 eV 75.35 nm f=0.0000 =0.000 1A -> 8A 0.64050 1A -> 9A 0.29959 1B -> 8B 0.64770 1B -> 9B 0.28369 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:05:22 2021, MaxMem= 33554432 cpu: 4.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 56 6.236096 Leave Link 108 at Tue Feb 23 10:05:22 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 Feb 23 10:05:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1603567299 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:05:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-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 Feb 23 10:05:23 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:05:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:05:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.728099621238344 Leave Link 401 at Tue Feb 23 10:05:23 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14338003. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.898485212291315 DIIS: error= 1.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.898485212291315 IErMin= 1 ErrMin= 1.88D-04 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 1.86D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.293 Goal= None Shift= 0.000 Gap= 1.293 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=5.36D-04 OVMax= 8.16D-04 Cycle 2 Pass 0 IDiag 1: E=-0.898486129324796 Delta-E= -0.000000917033 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.898486129324796 IErMin= 2 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-01 0.105D+01 Coeff: -0.488D-01 0.105D+01 Gap= 0.122 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=7.13D-05 DE=-9.17D-07 OVMax= 7.45D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.898483221798648 Delta-E= 0.000002907526 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.898483221798648 IErMin= 1 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-07 BMatP= 4.03D-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= 0.122 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=7.13D-05 DE= 2.91D-06 OVMax= 1.11D-04 Cycle 4 Pass 1 IDiag 1: E=-0.898483277280204 Delta-E= -0.000000055482 Rises=F Damp=F DIIS: error= 4.29D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.898483277280204 IErMin= 2 ErrMin= 4.29D-06 ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 4.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-01 0.104D+01 Coeff: -0.430D-01 0.104D+01 Gap= 0.122 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.41D-05 DE=-5.55D-08 OVMax= 7.37D-05 Cycle 5 Pass 1 IDiag 1: E=-0.898483274151657 Delta-E= 0.000000003129 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.898483277280204 IErMin= 2 ErrMin= 4.29D-06 ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-09 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-01 0.779D+00 0.254D+00 Coeff: -0.333D-01 0.779D+00 0.254D+00 Gap= 0.122 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=5.17D-07 MaxDP=1.08D-05 DE= 3.13D-09 OVMax= 6.54D-05 Cycle 6 Pass 1 IDiag 1: E=-0.898483277778030 Delta-E= -0.000000003626 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.898483277778030 IErMin= 4 ErrMin= 2.22D-06 ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-11 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.692D-01 0.114D+00 0.952D+00 Coeff: 0.263D-02-0.692D-01 0.114D+00 0.952D+00 Gap= 0.122 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=8.08D-08 MaxDP=1.85D-06 DE=-3.63D-09 OVMax= 8.07D-06 Cycle 7 Pass 1 IDiag 1: E=-0.898483277852218 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 9.51D-09 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.898483277852218 IErMin= 5 ErrMin= 9.51D-09 ErrMax= 9.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-15 BMatP= 9.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.471D-02-0.107D-01-0.851D-01 0.109D+01 Coeff: -0.167D-03 0.471D-02-0.107D-01-0.851D-01 0.109D+01 Gap= 0.122 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.10D-09 MaxDP=3.21D-08 DE=-7.42D-11 OVMax= 3.76D-08 SCF Done: E(UCAM-B3LYP) = -0.898483277852 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.1555 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.776018246739D-01 PE=-2.105634560604D+00 EE= 2.691927282019D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:05:25 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 0.12387723D+02 **** Warning!!: The largest beta MO coefficient is 0.12387723D+02 Leave Link 801 at Tue Feb 23 10:05:25 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 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 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 : -2.849329656414853 Root 2 : 6.731196642220740 Root 3 : 9.364681490308712 Root 4 : 10.698291336059330 Root 5 : 11.257594482660990 Root 6 : 12.652453035820140 Root 7 : 13.438619035753770 Root 8 : 14.514924840107300 Root 9 : 14.514924840110070 Root 10 : 15.033590655653810 Root 11 : 15.033590655714070 Root 12 : 15.121890386151010 Root 13 : 16.113135783588630 Root 14 : 16.113135783595700 Root 15 : 16.410184622403180 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.002742240611360 Root 5 has converged. Root 6 not converged, maximum delta is 0.004830678628712 Root 7 not converged, maximum delta is 0.004413797070454 Root 8 not converged, maximum delta is 0.002090982665499 Root 9 not converged, maximum delta is 0.002090982665497 Root 10 not converged, maximum delta is 0.023364490629018 Root 11 not converged, maximum delta is 0.023364815194923 Root 12 not converged, maximum delta is 0.004037867201805 Root 13 not converged, maximum delta is 0.034591198193728 Root 14 not converged, maximum delta is 0.034591198193664 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.849372605237214 Change is -0.000042948822361 Root 2 : 6.731087136510404 Change is -0.000109505710336 Root 3 : 9.364578730814371 Change is -0.000102759494342 Root 4 : 10.697870557881960 Change is -0.000420778177364 Root 5 : 11.257440753027420 Change is -0.000153729633572 Root 6 : 12.651643153464710 Change is -0.000809882355425 Root 7 : 13.437617523938630 Change is -0.001001511815143 Root 8 : 14.514784679787320 Change is -0.000140160319981 Root 9 : 14.514784679790170 Change is -0.000140160319908 Root 10 : 15.033441424266030 Change is -0.000149231387779 Root 11 : 15.033441424270270 Change is -0.000149231443801 Root 12 : 15.121082463845370 Change is -0.000807922305640 Root 13 : 16.113079443812960 Change is -0.000056339775676 Root 14 : 16.113079443821200 Change is -0.000056339774503 Root 15 : 16.410141542131230 Change is -0.000043080271945 Iteration 3 Dimension 40 NMult 30 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001212861140928 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.017503549466816 Root 11 not converged, maximum delta is 0.017503543429200 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.849372667070065 Change is -0.000000061832851 Root 2 : 6.731087093763622 Change is -0.000000042746782 Root 3 : 9.364578692690829 Change is -0.000000038123541 Root 4 : 10.697850012262500 Change is -0.000020545619461 Root 5 : 11.257440752972710 Change is -0.000000000054706 Root 6 : 12.651614650557450 Change is -0.000028502907262 Root 7 : 13.437616844369510 Change is -0.000000679569118 Root 8 : 14.514784406585590 Change is -0.000000273201730 Root 9 : 14.514784406588420 Change is -0.000000273201749 Root 10 : 15.033441289798770 Change is -0.000000134467261 Root 11 : 15.033441289801080 Change is -0.000000134469189 Root 12 : 15.121081313951780 Change is -0.000001149893596 Root 13 : 16.113079369748340 Change is -0.000000074064612 Root 14 : 16.113079369756770 Change is -0.000000074064431 Root 15 : 16.410141542115190 Change is -0.000000000016042 Iteration 4 Dimension 41 NMult 40 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 0.003117967153229 Root 9 not converged, maximum delta is 0.003117967153233 Root 10 not converged, maximum delta is 0.001385594568353 Root 11 not converged, maximum delta is 0.001385594107256 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.849372667070062 Change is 0.000000000000003 Root 2 : 6.731087082047494 Change is -0.000000011716128 Root 3 : 9.364578692690786 Change is -0.000000000000042 Root 4 : 10.697850012262510 Change is 0.000000000000006 Root 5 : 11.257440752972730 Change is 0.000000000000018 Root 6 : 12.651614548405960 Change is -0.000000102151493 Root 7 : 13.437616844369540 Change is 0.000000000000030 Root 8 : 14.514784406585580 Change is -0.000000000000006 Root 9 : 14.514784406588470 Change is 0.000000000000054 Root 10 : 15.033441289798780 Change is 0.000000000000006 Root 11 : 15.033441289801080 Change is -0.000000000000006 Root 12 : 15.121081313951850 Change is 0.000000000000073 Root 13 : 16.113079369748310 Change is -0.000000000000036 Root 14 : 16.113079369756550 Change is -0.000000000000218 Root 15 : 16.410141542115160 Change is -0.000000000000030 Convergence on energies, max DE= 1.02D-07. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 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= 5 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= 6 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= 7 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= 8 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= 9 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= 10 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= 11 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= 12 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= 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-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= 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 4.2855 18.3657 3.0287 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.8695 0.7561 0.2344 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -1.0339 1.0201 0.0000 2.1096 0.8328 14 1.0201 1.0339 0.0000 2.1096 0.8328 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 -0.1219 0.0149 0.0401 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1879 0.0353 0.0506 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4347 -0.4289 0.0000 0.3730 0.4199 14 -0.4289 -0.4347 0.0000 0.3730 0.4199 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 1.3374 1.3555 0.0000 14 1.3555 -1.3374 0.0000 15 -0.3037 -1.7956 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 -0.7605 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 -0.7009 -0.7009 0.2624 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.1719 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 -0.2475 -0.2475 -3.6477 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 1.3555 -1.3374 14 0.0000 0.0000 0.0000 0.0000 -1.3374 -1.3555 15 0.0000 0.0000 0.0000 0.0000 -1.9332 0.3270 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 13 977.8410 -977.8411 0.0000 0.0000 14 -977.8411 977.8410 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 -0.5226 0.5226 0.3484 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1634 -0.1634 -0.1089 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.4495 -0.4375 0.0000 0.8870 0.5913 14 -0.4375 -0.4495 0.0000 0.8870 0.5913 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 -2.8494 eV -435.13 nm f=-0.0000 =2.000 1A -> 2A 0.70318 1B -> 2B -0.70318 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00319580117 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 6.7311 eV 184.20 nm f=3.0287 =0.000 1A -> 2A 0.66538 1A -> 4A -0.23394 1B -> 2B 0.66538 1B -> 4B -0.23394 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.3646 eV 132.40 nm f=0.0000 =2.000 1A -> 3A 0.70374 1B -> 3B -0.70374 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.6979 eV 115.90 nm f=0.0000 =2.000 1A -> 4A 0.70213 1B -> 4B -0.70213 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.2574 eV 110.14 nm f=0.0000 =0.000 1A -> 3A 0.70603 1B -> 3B 0.70603 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.6516 eV 98.00 nm f=0.2344 =0.000 1A -> 2A 0.23069 1A -> 4A 0.66659 1B -> 2B 0.23069 1B -> 4B 0.66659 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.4376 eV 92.27 nm f=0.0000 =2.000 1A -> 5A -0.70456 1B -> 5B 0.70456 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.5148 eV 85.42 nm f=0.0000 =2.000 1A -> 6A 0.50586 1A -> 7A -0.49362 1B -> 6B -0.50443 1B -> 7B 0.49507 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5148 eV 85.42 nm f=0.0000 =2.000 1A -> 6A -0.49362 1A -> 7A -0.50586 1B -> 6B 0.49507 1B -> 7B 0.50443 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 15.0334 eV 82.47 nm f=0.0000 =2.000 1A -> 8A -0.70654 1B -> 8B 0.70661 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 15.0334 eV 82.47 nm f=0.0000 =2.000 1A -> 9A 0.70654 1B -> 9B -0.70661 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.1211 eV 81.99 nm f=0.0000 =0.000 1A -> 5A -0.70613 1B -> 5B -0.70613 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.1131 eV 76.95 nm f=0.8328 =0.000 1A -> 6A -0.69487 1A -> 7A 0.13097 1B -> 6B -0.69449 1B -> 7B 0.13297 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.1131 eV 76.95 nm f=0.8328 =0.000 1A -> 6A 0.13097 1A -> 7A 0.69487 1B -> 6B 0.13297 1B -> 7B 0.69449 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.4101 eV 75.55 nm f=0.0000 =0.000 1A -> 8A -0.64223 1A -> 9A 0.29586 1B -> 8B -0.64343 1B -> 9B 0.29324 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:05:29 2021, MaxMem= 33554432 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 57 6.330583 Leave Link 108 at Tue Feb 23 10:05:30 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 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 Feb 23 10:05:30 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 0.1579633458 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:05:30 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= 1.78D-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 Feb 23 10:05:30 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:05:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:05:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.727025495606955 Leave Link 401 at Tue Feb 23 10:05:30 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=14337975. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.896684573738307 DIIS: error= 1.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.896684573738307 IErMin= 1 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 1.74D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-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=2.57D-05 MaxDP=5.11D-04 OVMax= 7.72D-04 Cycle 2 Pass 0 IDiag 1: E=-0.896685392706126 Delta-E= -0.000000818968 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.896685392706126 IErMin= 2 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-01 0.105D+01 Coeff: -0.475D-01 0.105D+01 Gap= 0.119 Goal= None Shift= 0.000 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=6.69D-05 DE=-8.19D-07 OVMax= 7.02D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.896681311369678 Delta-E= 0.000004081336 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.896681311369678 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 4.62D-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= 0.119 Goal= None Shift= 0.000 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=6.69D-05 DE= 4.08D-06 OVMax= 1.09D-04 Cycle 4 Pass 1 IDiag 1: E=-0.896681370483331 Delta-E= -0.000000059114 Rises=F Damp=F DIIS: error= 4.36D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.896681370483331 IErMin= 2 ErrMin= 4.36D-06 ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 4.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.104D+01 Coeff: -0.415D-01 0.104D+01 Gap= 0.119 Goal= None Shift= 0.000 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=1.69D-05 DE=-5.91D-08 OVMax= 1.02D-05 Cycle 5 Pass 1 IDiag 1: E=-0.896681370754920 Delta-E= -0.000000000272 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.896681370754920 IErMin= 3 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-02-0.865D-01 0.108D+01 Coeff: 0.311D-02-0.865D-01 0.108D+01 Gap= 0.119 Goal= None Shift= 0.000 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=6.14D-08 MaxDP=7.94D-07 DE=-2.72D-10 OVMax= 8.48D-07 Cycle 6 Pass 1 IDiag 1: E=-0.896681370756701 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.896681370756701 IErMin= 4 ErrMin= 1.25D-08 ErrMax= 1.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-15 BMatP= 2.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-03 0.666D-02-0.104D+00 0.110D+01 Coeff: -0.227D-03 0.666D-02-0.104D+00 0.110D+01 Gap= 0.119 Goal= None Shift= 0.000 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=2.51D-09 MaxDP=3.37D-08 DE=-1.78D-12 OVMax= 4.54D-08 SCF Done: E(UCAM-B3LYP) = -0.896681370757 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.1502 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.795836494780D-01 PE=-2.101522857753D+00 EE= 2.672944916704D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:05:31 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 0.12383717D+02 **** Warning!!: The largest beta MO coefficient is 0.12383717D+02 Leave Link 801 at Tue Feb 23 10:05:32 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 10 was old state 11 New state 11 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 : -2.896872218862778 Root 2 : 6.729060649239855 Root 3 : 9.314660610158132 Root 4 : 10.681522369906800 Root 5 : 11.201915826747390 Root 6 : 12.647942071478220 Root 7 : 13.539945173825340 Root 8 : 14.527186845948030 Root 9 : 14.527186845949200 Root 10 : 14.989325607154180 Root 11 : 14.989325607475610 Root 12 : 15.217969114866590 Root 13 : 16.120598224707380 Root 14 : 16.120598224708770 Root 15 : 16.369534744593510 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.002540031599303 Root 5 has converged. Root 6 not converged, maximum delta is 0.004581038406490 Root 7 not converged, maximum delta is 0.004421367981358 Root 8 not converged, maximum delta is 0.003766616260125 Root 9 not converged, maximum delta is 0.003766616260124 Root 10 not converged, maximum delta is 0.017836874483336 Root 11 not converged, maximum delta is 0.017838145323044 Root 12 not converged, maximum delta is 0.003992738314769 Root 13 not converged, maximum delta is 0.009568664021178 Root 14 not converged, maximum delta is 0.009568664021182 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.896916685479551 Change is -0.000044466616773 Root 2 : 6.728951956869331 Change is -0.000108692370525 Root 3 : 9.314566928535722 Change is -0.000093681622411 Root 4 : 10.681173575287040 Change is -0.000348794619763 Root 5 : 11.201775167655470 Change is -0.000140659091921 Root 6 : 12.647194877800590 Change is -0.000747193677629 Root 7 : 13.538987286444080 Change is -0.000957887381269 Root 8 : 14.527079424690280 Change is -0.000107421257751 Root 9 : 14.527079424691430 Change is -0.000107421257763 Root 10 : 14.989209889569760 Change is -0.000115717584426 Root 11 : 14.989209889653200 Change is -0.000115717822414 Root 12 : 15.217189283622430 Change is -0.000779831244162 Root 13 : 16.120570439680660 Change is -0.000027785026717 Root 14 : 16.120570439682190 Change is -0.000027785026578 Root 15 : 16.369461887556310 Change is -0.000072857037198 Iteration 3 Dimension 40 NMult 30 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001248593450766 Root 7 has converged. Root 8 not converged, maximum delta is 0.016189836158420 Root 9 not converged, maximum delta is 0.016189836158423 New state 10 was old state 11 Root 10 not converged, maximum delta is 0.259148372246744 New state 11 was old state 10 Root 11 not converged, maximum delta is 0.259148283485821 Root 12 has converged. Root 13 not converged, maximum delta is 0.002293199039528 Root 14 not converged, maximum delta is 0.002293199039527 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.896916737924444 Change is -0.000000052444892 Root 2 : 6.728951880125482 Change is -0.000000076743849 Root 3 : 9.314566869679679 Change is -0.000000058856042 Root 4 : 10.681155703712340 Change is -0.000017871574698 Root 5 : 11.201775163415640 Change is -0.000000004239831 Root 6 : 12.647166645945150 Change is -0.000028231855441 Root 7 : 13.538984744032270 Change is -0.000002542411809 Root 8 : 14.527079219295310 Change is -0.000000205394969 Root 9 : 14.527079219296460 Change is -0.000000205394976 Root 10 : 14.989209766219040 Change is -0.000000123434161 Root 11 : 14.989209766225580 Change is -0.000000123344175 Root 12 : 15.217188282457660 Change is -0.000001001164767 Root 13 : 16.120570394591350 Change is -0.000000045089308 Root 14 : 16.120570394592790 Change is -0.000000045089405 Root 15 : 16.369461887032720 Change is -0.000000000523588 Iteration 4 Dimension 41 NMult 40 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 0.009756284919440 Root 9 not converged, maximum delta is 0.009756284919437 Root 10 not converged, maximum delta is 0.001448606675036 Root 11 not converged, maximum delta is 0.001448605298599 Root 12 has converged. Root 13 not converged, maximum delta is 0.004444425889970 Root 14 not converged, maximum delta is 0.004444425889966 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.896916737924434 Change is 0.000000000000009 Root 2 : 6.728951870182390 Change is -0.000000009943092 Root 3 : 9.314566869679673 Change is -0.000000000000006 Root 4 : 10.681155703712340 Change is 0.000000000000000 Root 5 : 11.201775163415640 Change is 0.000000000000006 Root 6 : 12.647166549266730 Change is -0.000000096678419 Root 7 : 13.538984744032250 Change is -0.000000000000018 Root 8 : 14.527079219295320 Change is 0.000000000000006 Root 9 : 14.527079219296510 Change is 0.000000000000054 Root 10 : 14.989209766219010 Change is -0.000000000000024 Root 11 : 14.989209766225590 Change is 0.000000000000012 Root 12 : 15.217188282457650 Change is -0.000000000000006 Root 13 : 16.120570394591390 Change is 0.000000000000036 Root 14 : 16.120570394592840 Change is 0.000000000000048 Root 15 : 16.369461887032720 Change is 0.000000000000000 Convergence on energies, max DE= 9.67D-08. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 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= 2.000 S2= 2.000 ExtSpn: IState= 4 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= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 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= 8 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= 9 X2= 1.000 Y2= 0.000 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= 1.000 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= 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=-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= 1.11D-15 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-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 4.3420 18.8533 3.1081 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.8963 0.8034 0.2489 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8516 1.1755 0.0000 2.1071 0.8322 14 -1.1755 0.8516 0.0000 2.1071 0.8322 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 -0.1169 0.0137 0.0368 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1896 0.0360 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 -0.3583 -0.4946 0.0000 0.3731 0.4198 14 0.4946 -0.3583 0.0000 0.3731 0.4198 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 1.5657 -1.1343 0.0000 14 1.1343 1.5657 0.0000 15 -0.3090 -1.8278 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 -0.7400 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 -0.6968 -0.6968 0.2733 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.2004 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 -0.2443 -0.2443 -3.7181 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 -1.1343 -1.5657 14 0.0000 0.0000 0.0000 0.0000 1.5657 -1.1343 15 0.0000 0.0000 0.0000 0.0000 -1.9573 0.3309 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -942.9071 942.9072 0.0000 0.0000 14 942.9072 -942.9072 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 -0.5075 0.5075 0.3384 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1700 -0.1700 -0.1133 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.3052 -0.5815 0.0000 0.8866 0.5911 14 -0.5815 -0.3052 0.0000 0.8866 0.5911 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 -2.8969 eV -427.99 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(CIS) = -1.00314110661 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 6.7290 eV 184.25 nm f=3.1081 =0.000 1A -> 2A 0.66463 1A -> 4A -0.23578 1B -> 2B 0.66463 1B -> 4B -0.23578 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.3146 eV 133.11 nm f=0.0000 =2.000 1A -> 3A 0.70414 1B -> 3B -0.70414 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.6812 eV 116.08 nm f=0.0000 =2.000 1A -> 4A 0.70219 1B -> 4B -0.70219 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.2018 eV 110.68 nm f=0.0000 =0.000 1A -> 3A 0.70611 1B -> 3B 0.70611 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.6472 eV 98.03 nm f=0.2489 =0.000 1A -> 2A 0.23228 1A -> 4A 0.66588 1B -> 2B 0.23228 1B -> 4B 0.66588 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.5390 eV 91.58 nm f=0.0000 =2.000 1A -> 5A -0.70494 1B -> 5B 0.70494 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.5271 eV 85.35 nm f=0.0000 =2.000 1A -> 6A -0.24472 1A -> 7A -0.66307 1B -> 6B 0.20133 1B -> 7B 0.67750 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5271 eV 85.35 nm f=0.0000 =2.000 1A -> 6A -0.66307 1A -> 7A 0.24472 1B -> 6B 0.67750 1B -> 7B -0.20133 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 14.9892 eV 82.72 nm f=0.0000 =2.000 1A -> 8A 0.64302 1A -> 9A -0.29338 1B -> 8B 0.39048 1B -> 9B -0.58912 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 14.9892 eV 82.72 nm f=0.0000 =2.000 1A -> 8A -0.29337 1A -> 9A -0.64302 1B -> 8B 0.58912 1B -> 9B 0.39048 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.2172 eV 81.48 nm f=0.0000 =0.000 1A -> 5A -0.70622 1B -> 5B -0.70622 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.1206 eV 76.91 nm f=0.8322 =0.000 1A -> 6A 0.68848 1A -> 7A 0.16124 1B -> 6B 0.67661 1B -> 7B 0.20542 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.1206 eV 76.91 nm f=0.8322 =0.000 1A -> 6A -0.16124 1A -> 7A 0.68848 1B -> 6B -0.20542 1B -> 7B 0.67661 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.3695 eV 75.74 nm f=0.0000 =0.000 1A -> 8A -0.28829 1A -> 9A -0.64566 1B -> 8B -0.59253 1B -> 9B -0.38588 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:05:36 2021, MaxMem= 33554432 cpu: 4.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 58 6.425069 Leave Link 108 at Tue Feb 23 10:05:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 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 Feb 23 10:05:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1556403555 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:05:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-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 Feb 23 10:05:37 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:05:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:05:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.726000431750905 Leave Link 401 at Tue Feb 23 10:05:37 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14337893. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.894958564709473 DIIS: error= 1.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.894958564709473 IErMin= 1 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.54D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.282 Goal= None Shift= 0.000 Gap= 1.282 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=4.90D-04 OVMax= 7.31D-04 Cycle 2 Pass 0 IDiag 1: E=-0.894959291812836 Delta-E= -0.000000727103 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.894959291812836 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-09 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-01 0.105D+01 Coeff: -0.466D-01 0.105D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=6.36D-05 DE=-7.27D-07 OVMax= 6.65D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.894955162111609 Delta-E= 0.000004129701 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.894955162111609 IErMin= 1 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 4.43D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=6.36D-05 DE= 4.13D-06 OVMax= 1.00D-04 Cycle 4 Pass 1 IDiag 1: E=-0.894955214605439 Delta-E= -0.000000052494 Rises=F Damp=F DIIS: error= 4.01D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.894955214605439 IErMin= 2 ErrMin= 4.01D-06 ErrMax= 4.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-10 BMatP= 4.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-01 0.104D+01 Coeff: -0.394D-01 0.104D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.53D-05 DE=-5.25D-08 OVMax= 9.01D-06 Cycle 5 Pass 1 IDiag 1: E=-0.894955214819341 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.894955214819341 IErMin= 3 ErrMin= 2.27D-07 ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-12 BMatP= 9.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.773D-01 0.107D+01 Coeff: 0.262D-02-0.773D-01 0.107D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=6.29D-08 MaxDP=1.25D-06 DE=-2.14D-10 OVMax= 4.22D-06 Cycle 6 Pass 1 IDiag 1: E=-0.894955214808626 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 9.24D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.894955214819341 IErMin= 3 ErrMin= 2.27D-07 ErrMax= 9.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 2.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-02-0.652D-01 0.838D+00 0.225D+00 Coeff: 0.223D-02-0.652D-01 0.838D+00 0.225D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=5.93D-07 DE= 1.07D-11 OVMax= 3.53D-06 Cycle 7 Pass 1 IDiag 1: E=-0.894955214821164 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 5.31D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.894955214821164 IErMin= 5 ErrMin= 5.31D-08 ErrMax= 5.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-14 BMatP= 2.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03 0.536D-02-0.852D-01 0.386D-01 0.104D+01 Coeff: -0.173D-03 0.536D-02-0.852D-01 0.386D-01 0.104D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.34D-09 MaxDP=4.90D-08 DE=-1.25D-11 OVMax= 1.95D-07 SCF Done: E(UCAM-B3LYP) = -0.894955214821 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.1451 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.815375360908D-01 PE=-2.097602521003D+00 EE= 2.654694146238D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:05:38 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 0.12378832D+02 **** Warning!!: The largest beta MO coefficient is 0.12378832D+02 Leave Link 801 at Tue Feb 23 10:05:38 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 13 was old state 14 New state 14 was old state 13 Excitation Energies [eV] at current iteration: Root 1 : -2.942323261869185 Root 2 : 6.727560173732479 Root 3 : 9.268312953968820 Root 4 : 10.666203579459670 Root 5 : 11.148656993075170 Root 6 : 12.645527271227050 Root 7 : 13.638037808866740 Root 8 : 14.537486367962440 Root 9 : 14.537486367963500 Root 10 : 14.948404554852440 Root 11 : 14.948404555069030 Root 12 : 15.312058306264030 Root 13 : 16.126491128346110 Root 14 : 16.126491128354340 Root 15 : 16.332127771175330 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.002201617239236 Root 5 has converged. Root 6 not converged, maximum delta is 0.004443261754377 Root 7 not converged, maximum delta is 0.004477726527061 Root 8 not converged, maximum delta is 0.005900137030271 Root 9 not converged, maximum delta is 0.005900137030273 Root 10 not converged, maximum delta is 0.382442383803811 Root 11 not converged, maximum delta is 0.382445573138725 Root 12 not converged, maximum delta is 0.003854216021343 Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.942370280922183 Change is -0.000047019052999 Root 2 : 6.727450780812498 Change is -0.000109392919981 Root 3 : 9.268227314216995 Change is -0.000085639751826 Root 4 : 10.665847491051590 Change is -0.000356088408088 Root 5 : 11.148528112329550 Change is -0.000128880745627 Root 6 : 12.644942031540080 Change is -0.000585239686967 Root 7 : 13.637165718195660 Change is -0.000872090671079 Root 8 : 14.537384978825620 Change is -0.000101389136823 Root 9 : 14.537384978826690 Change is -0.000101389136811 Root 10 : 14.948303713642680 Change is -0.000100841209757 Root 11 : 14.948303716378720 Change is -0.000100838690306 Root 12 : 15.311317943400510 Change is -0.000740362863517 Root 13 : 16.126467773388810 Change is -0.000023354957301 Root 14 : 16.126467773396950 Change is -0.000023354957391 Root 15 : 16.332082025395460 Change is -0.000045745779863 Iteration 3 Dimension 38 NMult 30 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 0.001103602385900 Root 7 has converged. Root 8 not converged, maximum delta is 0.119118133606788 Root 9 not converged, maximum delta is 0.119118133606792 Root 10 not converged, maximum delta is 0.191721269413794 Root 11 not converged, maximum delta is 0.191721188698376 Root 12 has converged. Root 13 not converged, maximum delta is 0.001541103114291 Root 14 not converged, maximum delta is 0.001541103114287 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.942370313154501 Change is -0.000000032232318 Root 2 : 6.727450667810348 Change is -0.000000113002151 Root 3 : 9.268227258151304 Change is -0.000000056065691 Root 4 : 10.665832257173480 Change is -0.000015233878103 Root 5 : 11.148528100870640 Change is -0.000000011458902 Root 6 : 12.644918699212790 Change is -0.000023332327296 Root 7 : 13.637127743109860 Change is -0.000037975085810 Root 8 : 14.537384796974130 Change is -0.000000181851489 Root 9 : 14.537384796975030 Change is -0.000000181851652 Root 10 : 14.948303613237680 Change is -0.000000100405000 Root 11 : 14.948303613237830 Change is -0.000000103140887 Root 12 : 15.311317074738420 Change is -0.000000868662089 Root 13 : 16.126467773388770 Change is -0.000000000000036 Root 14 : 16.126467773397040 Change is 0.000000000000091 Root 15 : 16.332082021185720 Change is -0.000000004209747 Iteration 4 Dimension 41 NMult 38 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 0.136569169812683 Root 9 not converged, maximum delta is 0.136569169812681 Root 10 not converged, maximum delta is 0.055493295501691 Root 11 not converged, maximum delta is 0.055493315936559 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.942370313154498 Change is 0.000000000000003 Root 2 : 6.727450660646773 Change is -0.000000007163574 Root 3 : 9.268227258151370 Change is 0.000000000000066 Root 4 : 10.665832257173510 Change is 0.000000000000030 Root 5 : 11.148528100870580 Change is -0.000000000000066 Root 6 : 12.644918609954000 Change is -0.000000089258784 Root 7 : 13.637127743109940 Change is 0.000000000000085 Root 8 : 14.537384796974110 Change is -0.000000000000018 Root 9 : 14.537384796975130 Change is 0.000000000000097 Root 10 : 14.948303613237700 Change is 0.000000000000018 Root 11 : 14.948303613237820 Change is -0.000000000000012 Root 12 : 15.311317074738450 Change is 0.000000000000024 Root 13 : 16.126467737305330 Change is -0.000000036083436 Root 14 : 16.126467737313550 Change is -0.000000036083485 Root 15 : 16.332082021185730 Change is 0.000000000000012 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 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= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 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= 5 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= 6 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= 7 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= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 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= 10 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= 11 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= 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= 0.000 S2= 0.000 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= 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=-1.89D-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 4.3982 19.3445 3.1884 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.9241 0.8539 0.2645 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -1.4058 0.3583 0.0000 2.1047 0.8316 14 0.3583 1.4058 0.0000 2.1047 0.8316 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 -0.1119 0.0125 0.0338 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1911 0.0365 0.0524 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5920 -0.1509 0.0000 0.3732 0.4198 14 -0.1509 -0.5920 0.0000 0.3732 0.4198 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 0.4846 1.9018 0.0000 14 1.9018 -0.4846 0.0000 15 -0.3144 -1.8599 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 -0.7192 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 -0.6935 -0.6935 0.2791 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.2276 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 -0.2401 -0.2401 -3.7886 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 1.9018 -0.4846 14 0.0000 0.0000 0.0000 0.0000 -0.4846 -1.9018 15 0.0000 0.0000 0.0000 0.0000 -1.9817 0.3350 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 13 481.8068 -481.8068 0.0000 0.0000 14 -481.8068 481.8068 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 -0.4923 0.4923 0.3282 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1765 -0.1765 -0.1177 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.8322 -0.0540 0.0000 0.8863 0.5909 14 -0.0540 -0.8322 0.0000 0.8863 0.5909 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 -2.9424 eV -421.38 nm f=-0.0000 =2.000 1A -> 2A 0.70325 1B -> 2B -0.70325 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00308533890 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 6.7275 eV 184.30 nm f=3.1884 =0.000 1A -> 2A 0.66387 1A -> 4A -0.23763 1B -> 2B 0.66387 1B -> 4B -0.23763 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.2682 eV 133.77 nm f=0.0000 =2.000 1A -> 3A 0.70447 1B -> 3B -0.70447 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.6658 eV 116.24 nm f=0.0000 =2.000 1A -> 4A 0.70225 1B -> 4B -0.70225 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.1485 eV 111.21 nm f=0.0000 =0.000 1A -> 3A 0.70618 1B -> 3B 0.70618 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.6449 eV 98.05 nm f=0.2645 =0.000 1A -> 2A 0.23387 1A -> 4A 0.66515 1B -> 2B 0.23387 1B -> 4B 0.66515 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.6371 eV 90.92 nm f=0.0000 =2.000 1A -> 5A -0.70524 1B -> 5B 0.70524 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.5374 eV 85.29 nm f=0.0000 =2.000 1A -> 6A 0.42120 1A -> 7A -0.56757 1B -> 6B 0.54836 1B -> 7B -0.44593 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5374 eV 85.29 nm f=0.0000 =2.000 1A -> 6A -0.56757 1A -> 7A -0.42120 1B -> 6B 0.44593 1B -> 7B 0.54836 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 14.9483 eV 82.94 nm f=0.0000 =2.000 1A -> 8A 0.60276 1A -> 9A 0.36908 1B -> 8B -0.40599 1B -> 9B -0.57855 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 14.9483 eV 82.94 nm f=0.0000 =2.000 1A -> 8A 0.36908 1A -> 9A -0.60276 1B -> 8B 0.57855 1B -> 9B -0.40599 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.3113 eV 80.98 nm f=0.0000 =0.000 1A -> 5A -0.70629 1B -> 5B -0.70629 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.1265 eV 76.88 nm f=0.8316 =0.000 1A -> 6A -0.68987 1A -> 7A 0.15517 1B -> 6B 0.12446 1B -> 7B -0.69606 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.1265 eV 76.88 nm f=0.8316 =0.000 1A -> 6A 0.15517 1A -> 7A 0.68987 1B -> 6B 0.69606 1B -> 7B 0.12446 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.3321 eV 75.91 nm f=0.0000 =0.000 1A -> 8A 0.35102 1A -> 9A -0.61382 1B -> 8B -0.59071 1B -> 9B 0.38866 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:05:43 2021, MaxMem= 33554432 cpu: 4.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 59 6.519555 Leave Link 108 at Tue Feb 23 10:05:43 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 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 Feb 23 10:05:43 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 0.1533846981 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:05:44 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= 1.78D-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 Feb 23 10:05:44 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:05:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:05:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.725021786882655 Leave Link 401 at Tue Feb 23 10:05:44 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=14337893. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.893303731225658 DIIS: error= 1.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.893303731225658 IErMin= 1 ErrMin= 1.53D-04 ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 1.29D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.277 Goal= None Shift= 0.000 Gap= 1.277 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=4.70D-04 OVMax= 6.94D-04 Cycle 2 Pass 0 IDiag 1: E=-0.893304375473366 Delta-E= -0.000000644248 Rises=F Damp=F DIIS: error= 9.90D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.893304375473366 IErMin= 2 ErrMin= 9.90D-06 ErrMax= 9.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-09 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.105D+01 Coeff: -0.468D-01 0.105D+01 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=6.05D-05 DE=-6.44D-07 OVMax= 6.33D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.893301335216801 Delta-E= 0.000003040257 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.893301335216801 IErMin= 1 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-07 BMatP= 3.59D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=6.05D-05 DE= 3.04D-06 OVMax= 8.53D-05 Cycle 4 Pass 1 IDiag 1: E=-0.893301375373974 Delta-E= -0.000000040157 Rises=F Damp=F DIIS: error= 3.42D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.893301375373974 IErMin= 2 ErrMin= 3.42D-06 ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-10 BMatP= 3.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-01 0.104D+01 Coeff: -0.384D-01 0.104D+01 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=9.37D-07 MaxDP=1.26D-05 DE=-4.02D-08 OVMax= 7.36D-06 Cycle 5 Pass 1 IDiag 1: E=-0.893301375527548 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.893301375527548 IErMin= 3 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 7.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-02-0.789D-01 0.108D+01 Coeff: 0.260D-02-0.789D-01 0.108D+01 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.36D-08 MaxDP=5.50D-07 DE=-1.54D-10 OVMax= 6.02D-07 Cycle 6 Pass 1 IDiag 1: E=-0.893301375528301 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.97D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.893301375528301 IErMin= 4 ErrMin= 9.97D-09 ErrMax= 9.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-15 BMatP= 1.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-03 0.650D-02-0.108D+00 0.110D+01 Coeff: -0.202D-03 0.650D-02-0.108D+00 0.110D+01 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.99D-09 MaxDP=3.42D-08 DE=-7.53D-13 OVMax= 8.60D-08 SCF Done: E(UCAM-B3LYP) = -0.893301375528 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.1402 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.834609484625D-01 PE=-2.093861342619D+00 EE= 2.637143204864D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:05:45 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 0.12373397D+02 **** Warning!!: The largest beta MO coefficient is 0.12373397D+02 Leave Link 801 at Tue Feb 23 10:05:45 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 10 was old state 11 New state 11 was old state 10 Excitation Energies [eV] at current iteration: Root 1 : -2.985790055827565 Root 2 : 6.726664041123781 Root 3 : 9.225631197928104 Root 4 : 10.652274444835910 Root 5 : 11.098124913142450 Root 6 : 12.645580465997450 Root 7 : 13.731600897104710 Root 8 : 14.545899478783160 Root 9 : 14.545899478783380 Root 10 : 14.910655838680880 Root 11 : 14.910655843675550 Root 12 : 15.402456746161760 Root 13 : 16.130880458322740 Root 14 : 16.130880458328450 Root 15 : 16.297867226063160 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001894159362126 Root 5 has converged. Root 6 not converged, maximum delta is 0.004070864337342 Root 7 not converged, maximum delta is 0.001063927077611 Root 8 not converged, maximum delta is 0.033405471435725 Root 9 not converged, maximum delta is 0.033405471435734 Root 10 not converged, maximum delta is 0.137321729778163 Root 11 not converged, maximum delta is 0.137326970771131 Root 12 not converged, maximum delta is 0.003637641322751 Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.985840406975925 Change is -0.000050351148359 Root 2 : 6.726552828791070 Change is -0.000111212332711 Root 3 : 9.225586479376762 Change is -0.000044718551343 Root 4 : 10.652009603894080 Change is -0.000264840941830 Root 5 : 11.098006193750430 Change is -0.000118719392020 Root 6 : 12.645064847705420 Change is -0.000515618292031 Root 7 : 13.731159269189050 Change is -0.000441627915659 Root 8 : 14.545801564155900 Change is -0.000097914627260 Root 9 : 14.545801564156130 Change is -0.000097914627248 Root 10 : 14.910519317236400 Change is -0.000136521444479 Root 11 : 14.910519317307340 Change is -0.000136526368208 Root 12 : 15.401767955184540 Change is -0.000688790977220 Root 13 : 16.130830005637500 Change is -0.000050452685243 Root 14 : 16.130830005643150 Change is -0.000050452685291 Root 15 : 16.297801065231120 Change is -0.000066160832047 Iteration 3 Dimension 38 NMult 30 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 0.001123295434664 Root 7 not converged, maximum delta is 0.002682740742072 Root 8 not converged, maximum delta is 0.265131130111546 Root 9 not converged, maximum delta is 0.265131130111547 Root 10 not converged, maximum delta is 0.020339145178589 Root 11 not converged, maximum delta is 0.020339668069892 Root 12 has converged. Root 13 not converged, maximum delta is 0.002672453660915 Root 14 not converged, maximum delta is 0.002672453660920 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.985840435977658 Change is -0.000000029001733 Root 2 : 6.726552661897083 Change is -0.000000166893988 Root 3 : 9.225586473152083 Change is -0.000000006224680 Root 4 : 10.651997918560940 Change is -0.000011685333147 Root 5 : 11.098006176900490 Change is -0.000000016849942 Root 6 : 12.645042603993320 Change is -0.000022243712103 Root 7 : 13.730806343676270 Change is -0.000352925512774 Root 8 : 14.545801417032950 Change is -0.000000147122949 Root 9 : 14.545801417033100 Change is -0.000000147123033 Root 10 : 14.910519196947270 Change is -0.000000120289124 Root 11 : 14.910519196960940 Change is -0.000000120346403 Root 12 : 15.401767182394550 Change is -0.000000772789988 Root 13 : 16.130830003846600 Change is -0.000000001790891 Root 14 : 16.130830003852270 Change is -0.000000001790885 Root 15 : 16.297801064429630 Change is -0.000000000801490 Iteration 4 Dimension 42 NMult 38 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. New state 8 was old state 9 Root 8 not converged, maximum delta is 0.113153114079642 New state 9 was old state 8 Root 9 not converged, maximum delta is 0.113153114079641 Root 10 not converged, maximum delta is 0.001357513993883 Root 11 not converged, maximum delta is 0.001357509425011 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.985840435977660 Change is -0.000000000000003 Root 2 : 6.726552656750060 Change is -0.000000005147022 Root 3 : 9.225586437836892 Change is -0.000000035315190 Root 4 : 10.651997918560890 Change is -0.000000000000048 Root 5 : 11.098006176900450 Change is -0.000000000000036 Root 6 : 12.645042521122700 Change is -0.000000082870622 Root 7 : 13.730748542626050 Change is -0.000057801050227 Root 8 : 14.545801417032250 Change is -0.000000000000852 Root 9 : 14.545801417032250 Change is -0.000000000000701 Root 10 : 14.910519196947300 Change is 0.000000000000030 Root 11 : 14.910519196960920 Change is -0.000000000000012 Root 12 : 15.401767182394530 Change is -0.000000000000012 Root 13 : 16.130829953601570 Change is -0.000000050245037 Root 14 : 16.130829953607300 Change is -0.000000050244976 Root 15 : 16.297801064429570 Change is -0.000000000000054 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 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= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 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= 9 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= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 11 X2= 1.000 Y2= 0.000 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= 1.000 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=-1.22D-15 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= 1.33D-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= 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 4.4541 19.8391 3.2694 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.9529 0.9079 0.2813 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -1.2862 0.6695 0.0000 2.1025 0.8309 14 0.6695 1.2862 0.0000 2.1025 0.8309 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 -0.1071 0.0115 0.0309 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1922 0.0369 0.0530 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5420 -0.2821 0.0000 0.3733 0.4199 14 -0.2821 -0.5420 0.0000 0.3733 0.4199 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 0.9196 1.7668 0.0000 14 1.7668 -0.9196 0.0000 15 -0.3198 -1.8920 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 -0.6982 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 -0.6910 -0.6910 0.2804 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.2532 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 -0.2351 -0.2351 -3.8592 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 1.7668 -0.9196 14 0.0000 0.0000 0.0000 0.0000 -0.9196 -1.7668 15 0.0000 0.0000 0.0000 0.0000 -2.0065 0.3391 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 0.0003 0.0001 90.00 14 0.0000 0.0000 -0.0003 -0.0001 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 13 836.4223 -836.4219 0.0000 0.0001 14 -836.4226 836.4221 0.0000 -0.0002 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 -0.4770 0.4770 0.3180 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1832 -0.1832 -0.1221 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.6971 -0.1889 0.0000 0.8860 0.5907 14 -0.1889 -0.6971 0.0000 0.8860 0.5907 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 -2.9858 eV -415.24 nm f=-0.0000 =2.000 1A -> 2A 0.70328 1B -> 2B -0.70328 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00302899729 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 6.7266 eV 184.32 nm f=3.2694 =0.000 1A -> 2A 0.66311 1A -> 4A -0.23949 1B -> 2B 0.66311 1B -> 4B -0.23949 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.2256 eV 134.39 nm f=0.0000 =2.000 1A -> 3A 0.70475 1B -> 3B -0.70475 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.6520 eV 116.40 nm f=0.0000 =2.000 1A -> 4A 0.70231 1B -> 4B -0.70231 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.0980 eV 111.72 nm f=0.0000 =0.000 1A -> 3A 0.70625 1B -> 3B 0.70625 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.6450 eV 98.05 nm f=0.2813 =0.000 1A -> 2A 0.23548 1A -> 4A 0.66440 1B -> 2B 0.23548 1B -> 4B 0.66440 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.7307 eV 90.30 nm f=0.0000 =2.000 1A -> 5A -0.70549 1B -> 5B 0.70549 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.5458 eV 85.24 nm f=0.0000 =2.000 1A -> 6A 0.70333 1B -> 6B -0.70333 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5458 eV 85.24 nm f=0.0000 =2.000 1A -> 7A -0.70333 1B -> 7B 0.70333 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 14.9105 eV 83.15 nm f=0.0000 =2.000 1A -> 8A -0.64621 1A -> 9A -0.28627 1B -> 8B 0.64621 1B -> 9B 0.28627 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 14.9105 eV 83.15 nm f=0.0000 =2.000 1A -> 8A 0.28627 1A -> 9A -0.64621 1B -> 8B -0.28627 1B -> 9B 0.64622 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.4018 eV 80.50 nm f=0.0000 =0.000 1A -> 5A -0.70636 1B -> 5B -0.70636 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.1308 eV 76.86 nm f=0.8309 =0.000 1A -> 6A -0.70694 1B -> 6B -0.70694 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.1308 eV 76.86 nm f=0.8309 =0.000 1A -> 7A 0.70694 1B -> 7B 0.70694 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.2978 eV 76.07 nm f=0.0000 =0.000 1A -> 8A 0.63002 1A -> 9A -0.32103 1B -> 8B 0.63002 1B -> 9B -0.32103 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:05:50 2021, MaxMem= 33554432 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 60 6.614041 Leave Link 108 at Tue Feb 23 10:05:50 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 3.500000( 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 Feb 23 10:05:50 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 0.1511934882 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:05:50 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= 1.79D-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 Feb 23 10:05:50 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:05:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:05:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.724086879438549 Leave Link 401 at Tue Feb 23 10:05:51 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=14337893. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.891717114244851 DIIS: error= 1.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.891717114244851 IErMin= 1 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.06D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.274 Goal= None Shift= 0.000 Gap= 1.274 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=4.50D-04 OVMax= 6.60D-04 Cycle 2 Pass 0 IDiag 1: E=-0.891717687705761 Delta-E= -0.000000573461 Rises=F Damp=F DIIS: error= 9.14D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.891717687705761 IErMin= 2 ErrMin= 9.14D-06 ErrMax= 9.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-09 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.105D+01 Coeff: -0.482D-01 0.105D+01 Gap= 0.112 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=5.77D-05 DE=-5.73D-07 OVMax= 6.05D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.891716542614560 Delta-E= 0.000001145091 Rises=F Damp=F DIIS: error= 8.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.891716542614560 IErMin= 1 ErrMin= 8.14D-05 ErrMax= 8.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 2.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 302278 trying DSYEV. Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=5.77D-05 DE= 1.15D-06 OVMax= 6.95D-05 Cycle 4 Pass 1 IDiag 1: E=-0.891716570488887 Delta-E= -0.000000027874 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.891716570488887 IErMin= 2 ErrMin= 3.09D-06 ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 2.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-01 0.104D+01 Coeff: -0.382D-01 0.104D+01 Gap= 0.112 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=7.61D-07 MaxDP=1.10D-05 DE=-2.79D-08 OVMax= 2.21D-05 Cycle 5 Pass 1 IDiag 1: E=-0.891716570273530 Delta-E= 0.000000000215 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.891716570488887 IErMin= 2 ErrMin= 3.09D-06 ErrMax= 4.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-10 BMatP= 5.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-01 0.687D+00 0.339D+00 Coeff: -0.256D-01 0.687D+00 0.339D+00 Gap= 0.112 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=4.95D-06 DE= 2.15D-10 OVMax= 2.88D-05 Cycle 6 Pass 1 IDiag 1: E=-0.891716570457955 Delta-E= -0.000000000184 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin=-0.891716570488887 IErMin= 2 ErrMin= 3.09D-06 ErrMax= 3.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 4.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.592D-01 0.417D+00 0.641D+00 Coeff: 0.192D-02-0.592D-01 0.417D+00 0.641D+00 Gap= 0.112 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=9.45D-08 MaxDP=2.14D-06 DE=-1.84D-10 OVMax= 1.16D-05 Cycle 7 Pass 1 IDiag 1: E=-0.891716570610518 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 6.34D-09 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.891716570610518 IErMin= 5 ErrMin= 6.34D-09 ErrMax= 6.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-15 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-03 0.506D-02-0.430D-01-0.654D-01 0.110D+01 Coeff: -0.155D-03 0.506D-02-0.430D-01-0.654D-01 0.110D+01 Gap= 0.112 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.22D-09 MaxDP=1.59D-08 DE=-1.53D-10 OVMax= 2.27D-08 SCF Done: E(UCAM-B3LYP) = -0.891716570611 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.1354 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.853509467874D-01 PE=-2.090286977482D+00 EE= 2.620259719159D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:05:52 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 0.12367702D+02 **** Warning!!: The largest beta MO coefficient is 0.12367702D+02 Leave Link 801 at Tue Feb 23 10:05:52 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 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 : -3.027407530514294 Root 2 : 6.726292385876953 Root 3 : 9.186598770128253 Root 4 : 10.639782488695340 Root 5 : 11.050450859640970 Root 6 : 12.647990576387670 Root 7 : 13.819638390258270 Root 8 : 14.552546122729200 Root 9 : 14.552546122730500 Root 10 : 14.875753286425500 Root 11 : 14.875753287085310 Root 12 : 15.487867176200000 Root 13 : 16.133764947521860 Root 14 : 16.133764947529830 Root 15 : 16.266460308637970 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001514705421131 Root 5 has converged. Root 6 not converged, maximum delta is 0.003638409729014 Root 7 not converged, maximum delta is 0.002754390877474 Root 8 not converged, maximum delta is 0.071649093341216 Root 9 not converged, maximum delta is 0.071649093341218 New state 10 was old state 11 Root 10 not converged, maximum delta is 0.009368907356673 New state 11 was old state 10 Root 11 not converged, maximum delta is 0.009368954992470 Root 12 not converged, maximum delta is 0.003359461885381 Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.027429123549510 Change is -0.000021593035216 Root 2 : 6.726178456075882 Change is -0.000113929801072 Root 3 : 9.186545755356450 Change is -0.000053014771803 Root 4 : 10.639566623366830 Change is -0.000215865328510 Root 5 : 11.050340708783910 Change is -0.000110150857063 Root 6 : 12.647547099369470 Change is -0.000443477018201 Root 7 : 13.818907040789680 Change is -0.000731349468589 Root 8 : 14.552451332619740 Change is -0.000094790109468 Root 9 : 14.552451332620930 Change is -0.000094790109571 Root 10 : 14.875658771945640 Change is -0.000094515139668 Root 11 : 14.875658771956450 Change is -0.000094514469045 Root 12 : 15.487240686260830 Change is -0.000626489939173 Root 13 : 16.133744825390810 Change is -0.000020122131057 Root 14 : 16.133744825398700 Change is -0.000020122131129 Root 15 : 16.266423498580720 Change is -0.000036810057256 Iteration 3 Dimension 38 NMult 30 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 0.001127174492649 Root 7 has converged. Root 8 not converged, maximum delta is 0.077486083899651 Root 9 not converged, maximum delta is 0.077486083899649 Root 10 not converged, maximum delta is 0.289531437925430 Root 11 not converged, maximum delta is 0.289531740369224 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.027429146044389 Change is -0.000000022494879 Root 2 : 6.726178216787498 Change is -0.000000239288383 Root 3 : 9.186545700617970 Change is -0.000000054738480 Root 4 : 10.639558167438980 Change is -0.000008455927854 Root 5 : 11.050340689717340 Change is -0.000000019066568 Root 6 : 12.647526611652590 Change is -0.000020487716881 Root 7 : 13.818858863861520 Change is -0.000048176928166 Root 8 : 14.552451200934520 Change is -0.000000131685218 Root 9 : 14.552451200935800 Change is -0.000000131685133 Root 10 : 14.875658698853390 Change is -0.000000073092251 Root 11 : 14.875658698859120 Change is -0.000000073097332 Root 12 : 15.487239979621600 Change is -0.000000706639227 Root 13 : 16.133744825390790 Change is -0.000000000000018 Root 14 : 16.133744825398750 Change is 0.000000000000042 Root 15 : 16.266423498492700 Change is -0.000000000088016 Iteration 4 Dimension 39 NMult 38 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 0.152054799133312 Root 9 not converged, maximum delta is 0.152054799133309 Root 10 not converged, maximum delta is 0.002277870354527 Root 11 not converged, maximum delta is 0.002277869726325 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.027429146044368 Change is 0.000000000000021 Root 2 : 6.726178213204176 Change is -0.000000003583322 Root 3 : 9.186545700617970 Change is 0.000000000000000 Root 4 : 10.639558167438990 Change is 0.000000000000012 Root 5 : 11.050340689717330 Change is -0.000000000000018 Root 6 : 12.647526535929700 Change is -0.000000075722890 Root 7 : 13.818858863861520 Change is 0.000000000000006 Root 8 : 14.552451200934570 Change is 0.000000000000054 Root 9 : 14.552451200935740 Change is -0.000000000000060 Root 10 : 14.875658698853400 Change is 0.000000000000006 Root 11 : 14.875658698859100 Change is -0.000000000000024 Root 12 : 15.487239979621680 Change is 0.000000000000073 Root 13 : 16.133744825390790 Change is -0.000000000000006 Root 14 : 16.133744825398790 Change is 0.000000000000042 Root 15 : 16.266423498492710 Change is 0.000000000000006 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 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= 4 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= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 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= 9 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= 10 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= 11 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= 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= 1.33D-15 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 4.5096 20.3368 3.3513 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.9829 0.9661 0.2993 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -1.1817 0.8390 0.0000 2.1004 0.8302 14 0.8390 1.1817 0.0000 2.1004 0.8302 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 -0.1023 0.0105 0.0282 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1931 0.0373 0.0535 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4983 -0.3538 0.0000 0.3735 0.4199 14 -0.3538 -0.4983 0.0000 0.3735 0.4199 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 1.1700 1.6479 0.0000 14 1.6479 -1.1700 0.0000 15 -0.3252 -1.9240 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 -0.6769 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 -0.6891 -0.6891 0.2776 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.2770 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 -0.2293 -0.2293 -3.9295 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 1.6479 -1.1700 14 0.0000 0.0000 0.0000 0.0000 -1.1700 -1.6479 15 0.0000 0.0000 0.0000 0.0000 -2.0316 0.3434 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 13 977.7433 -977.7433 0.0000 0.0000 14 -977.7433 977.7433 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 -0.4615 0.4615 0.3077 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1898 -0.1898 -0.1265 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.5888 -0.2969 0.0000 0.8857 0.5905 14 -0.2969 -0.5888 0.0000 0.8857 0.5905 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 -3.0274 eV -409.54 nm f=-0.0000 =2.000 1A -> 2A 0.70331 1B -> 2B -0.70331 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00297254942 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 6.7262 eV 184.33 nm f=3.3513 =0.000 1A -> 2A 0.66233 1A -> 4A -0.24138 1B -> 2B 0.66233 1B -> 4B -0.24138 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.1865 eV 134.96 nm f=0.0000 =2.000 1A -> 3A 0.70497 1B -> 3B -0.70497 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.6396 eV 116.53 nm f=0.0000 =2.000 1A -> 4A 0.70237 1B -> 4B -0.70237 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.0503 eV 112.20 nm f=0.0000 =0.000 1A -> 3A 0.70631 1B -> 3B 0.70631 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.6475 eV 98.03 nm f=0.2993 =0.000 1A -> 2A 0.23710 1A -> 4A 0.66365 1B -> 2B 0.23710 1B -> 4B 0.66365 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8189 eV 89.72 nm f=0.0000 =2.000 1A -> 5A -0.70570 1B -> 5B 0.70570 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.5525 eV 85.20 nm f=0.0000 =2.000 1A -> 6A -0.67775 1A -> 7A 0.20049 1B -> 6B 0.67775 1B -> 7B -0.20049 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5525 eV 85.20 nm f=0.0000 =2.000 1A -> 6A -0.20049 1A -> 7A -0.67775 1B -> 6B 0.20049 1B -> 7B 0.67775 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 14.8757 eV 83.35 nm f=0.0000 =2.000 1A -> 8A 0.68987 1A -> 9A 0.15368 1B -> 8B -0.68987 1B -> 9B -0.15368 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 14.8757 eV 83.35 nm f=0.0000 =2.000 1A -> 8A -0.15368 1A -> 9A 0.68987 1B -> 8B 0.15368 1B -> 9B -0.68987 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.4872 eV 80.06 nm f=0.0000 =0.000 1A -> 5A -0.70642 1B -> 5B -0.70642 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.1337 eV 76.85 nm f=0.8302 =0.000 1A -> 6A 0.48827 1A -> 7A -0.51145 1B -> 6B 0.48827 1B -> 7B -0.51145 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.1337 eV 76.85 nm f=0.8302 =0.000 1A -> 6A 0.51145 1A -> 7A 0.48827 1B -> 6B 0.51145 1B -> 7B 0.48827 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.2664 eV 76.22 nm f=0.0000 =0.000 1A -> 8A -0.41962 1A -> 9A 0.56913 1B -> 8B -0.41963 1B -> 9B 0.56913 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:05:57 2021, MaxMem= 33554432 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 61 6.708528 Leave Link 108 at Tue Feb 23 10:05:57 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 3.550000( 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 Feb 23 10:05:57 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 0.1490640024 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:05:57 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= 1.79D-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 Feb 23 10:05:57 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:05:57 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:05:57 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.723194835898368 Leave Link 401 at Tue Feb 23 10:05:57 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=14337811. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.890196115744245 DIIS: error= 1.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.890196115744245 IErMin= 1 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-07 BMatP= 8.72D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.270 Goal= None Shift= 0.000 Gap= 1.270 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=4.30D-04 OVMax= 6.29D-04 Cycle 2 Pass 0 IDiag 1: E=-0.890196629845187 Delta-E= -0.000000514101 Rises=F Damp=F DIIS: error= 8.55D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.890196629845187 IErMin= 2 ErrMin= 8.55D-06 ErrMax= 8.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-09 BMatP= 8.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-01 0.105D+01 Coeff: -0.505D-01 0.105D+01 Gap= 0.110 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=5.45D-05 DE=-5.14D-07 OVMax= 5.81D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.890197647611306 Delta-E= -0.000001017766 Rises=F Damp=F DIIS: error= 6.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.890197647611306 IErMin= 1 ErrMin= 6.17D-05 ErrMax= 6.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=5.45D-05 DE=-1.02D-06 OVMax= 5.59D-05 Cycle 4 Pass 1 IDiag 1: E=-0.890197666785817 Delta-E= -0.000000019175 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.890197666785817 IErMin= 2 ErrMin= 2.74D-06 ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-01 0.104D+01 Coeff: -0.390D-01 0.104D+01 Gap= 0.110 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=5.78D-07 MaxDP=7.48D-06 DE=-1.92D-08 OVMax= 4.26D-06 Cycle 5 Pass 1 IDiag 1: E=-0.890197666851345 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 7.18D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.890197666851345 IErMin= 3 ErrMin= 7.18D-08 ErrMax= 7.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-13 BMatP= 3.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-02-0.671D-01 0.106D+01 Coeff: 0.218D-02-0.671D-01 0.106D+01 Gap= 0.110 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=3.10D-07 DE=-6.55D-11 OVMax= 2.99D-07 Cycle 6 Pass 1 IDiag 1: E=-0.890197666851589 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.72D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.890197666851589 IErMin= 4 ErrMin= 5.72D-09 ErrMax= 5.72D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-15 BMatP= 4.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.587D-02-0.109D+00 0.110D+01 Coeff: -0.180D-03 0.587D-02-0.109D+00 0.110D+01 Gap= 0.110 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.10D-09 MaxDP=1.47D-08 DE=-2.45D-13 OVMax= 2.03D-08 SCF Done: E(UCAM-B3LYP) = -0.890197666852 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.1308 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.872052160054D-01 PE=-2.086868172045D+00 EE= 2.604012867686D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:05:59 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 0.12362004D+02 **** Warning!!: The largest beta MO coefficient is 0.12362004D+02 Leave Link 801 at Tue Feb 23 10:05:59 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 10 was old state 11 New state 11 was old state 10 Excitation Energies [eV] at current iteration: Root 1 : -3.067214173928016 Root 2 : 6.726387807606722 Root 3 : 9.151092538782171 Root 4 : 10.628633476128660 Root 5 : 11.005757664871740 Root 6 : 12.652756823486190 Root 7 : 13.901473127186410 Root 8 : 14.557558979389550 Root 9 : 14.557558979392570 Root 10 : 14.843623880809320 Root 11 : 14.843623880843000 Root 12 : 15.567381658889240 Root 13 : 16.135335167846290 Root 14 : 16.135335167850330 Root 15 : 16.237796754843560 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001143395010180 Root 5 has converged. Root 6 not converged, maximum delta is 0.003161289296588 Root 7 not converged, maximum delta is 0.002754577040096 Root 8 has converged. Root 9 has converged. New state 10 was old state 11 Root 10 not converged, maximum delta is 0.426457202243924 New state 11 was old state 10 Root 11 not converged, maximum delta is 0.426456973161813 Root 12 not converged, maximum delta is 0.003038507469697 Root 13 not converged, maximum delta is 0.002032942640567 Root 14 not converged, maximum delta is 0.002032942640568 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.067236414133877 Change is -0.000022240205861 Root 2 : 6.726270564035194 Change is -0.000117243571528 Root 3 : 9.151026609437862 Change is -0.000065929344310 Root 4 : 10.628459358343670 Change is -0.000174117784990 Root 5 : 11.005654485083770 Change is -0.000103179787965 Root 6 : 12.652384312900590 Change is -0.000372510585598 Root 7 : 13.900800610402840 Change is -0.000672516783568 Root 8 : 14.557466927241690 Change is -0.000092052147856 Root 9 : 14.557466927244730 Change is -0.000092052147832 Root 10 : 14.843525620151750 Change is -0.000098260691253 Root 11 : 14.843525620680550 Change is -0.000098260128766 Root 12 : 15.566824557135770 Change is -0.000557101753472 Root 13 : 16.135316762507320 Change is -0.000018405338967 Root 14 : 16.135316762511350 Change is -0.000018405338985 Root 15 : 16.237754807045150 Change is -0.000041947798410 Iteration 3 Dimension 38 NMult 30 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 0.001109489658283 Root 7 has converged. Root 8 not converged, maximum delta is 0.006141912789245 Root 9 not converged, maximum delta is 0.006141912789246 Root 10 not converged, maximum delta is 0.184223322357218 Root 11 not converged, maximum delta is 0.184223631454618 Root 12 has converged. Root 13 not converged, maximum delta is 0.012664495542415 Root 14 not converged, maximum delta is 0.012664495542422 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.067236426621420 Change is -0.000000012487544 Root 2 : 6.726270230085059 Change is -0.000000333950135 Root 3 : 9.151026537380087 Change is -0.000000072057776 Root 4 : 10.628454279537510 Change is -0.000005078806159 Root 5 : 11.005654465870600 Change is -0.000000019213168 Root 6 : 12.652366231730820 Change is -0.000018081169778 Root 7 : 13.900779250533680 Change is -0.000021359869159 Root 8 : 14.557466927241680 Change is -0.000000000000012 Root 9 : 14.557466927244750 Change is 0.000000000000012 Root 10 : 14.843525508117850 Change is -0.000000112033898 Root 11 : 14.843525508120130 Change is -0.000000112560422 Root 12 : 15.566823903876480 Change is -0.000000653259292 Root 13 : 16.135316733928060 Change is -0.000000028579266 Root 14 : 16.135316733932200 Change is -0.000000028579146 Root 15 : 16.237754803369520 Change is -0.000000003675628 Iteration 4 Dimension 41 NMult 38 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 0.009521284168485 Root 9 not converged, maximum delta is 0.009521284168482 Root 10 not converged, maximum delta is 0.006635912785644 Root 11 not converged, maximum delta is 0.006635917772882 Root 12 has converged. Root 13 not converged, maximum delta is 0.019201184821836 Root 14 not converged, maximum delta is 0.019201184821843 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.067236426621454 Change is -0.000000000000033 Root 2 : 6.726270227621026 Change is -0.000000002464033 Root 3 : 9.151026537380080 Change is -0.000000000000006 Root 4 : 10.628454279537510 Change is 0.000000000000006 Root 5 : 11.005654465870600 Change is -0.000000000000006 Root 6 : 12.652366163998630 Change is -0.000000067732189 Root 7 : 13.900779250533700 Change is 0.000000000000024 Root 8 : 14.557466816765390 Change is -0.000000110476288 Root 9 : 14.557466816768630 Change is -0.000000110476119 Root 10 : 14.843525508117880 Change is 0.000000000000024 Root 11 : 14.843525508120110 Change is -0.000000000000024 Root 12 : 15.566823903876500 Change is 0.000000000000024 Root 13 : 16.135316733927980 Change is -0.000000000000079 Root 14 : 16.135316733932040 Change is -0.000000000000157 Root 15 : 16.237754803369510 Change is -0.000000000000012 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2.000 S2= 2.000 ExtSpn: IState= 2 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= 3 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= 2.000 S2= 2.000 ExtSpn: IState= 4 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= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 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= 8 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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= 11 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= 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=-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 4.5648 20.8375 3.4338 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.0142 1.0287 0.3189 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.9971 1.0508 0.0000 2.0985 0.8295 14 1.0508 0.9971 0.0000 2.0985 0.8295 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 -0.0977 0.0095 0.0257 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1936 0.0375 0.0537 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4207 -0.4434 0.0000 0.3736 0.4201 14 -0.4434 -0.4207 0.0000 0.3736 0.4201 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 1.4873 1.4112 0.0000 14 1.4112 -1.4873 0.0000 15 -0.3305 -1.9559 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 -0.6553 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 -0.6878 -0.6878 0.2713 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.2985 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 -0.2231 -0.2231 -3.9995 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 1.4112 -1.4873 14 0.0000 0.0000 0.0000 0.0000 -1.4873 -1.4112 15 0.0000 0.0000 0.0000 0.0000 -2.0570 0.3476 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 0.0001 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 1048.7044 -1048.7045 0.0000 0.0000 14 -1048.7044 1048.7045 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 -0.4459 0.4459 0.2973 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1963 -0.1963 -0.1309 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.4195 -0.4659 0.0000 0.8854 0.5903 14 -0.4659 -0.4195 0.0000 0.8854 0.5903 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 -3.0672 eV -404.22 nm f=-0.0000 =2.000 1A -> 2A 0.70334 1B -> 2B -0.70334 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00291653636 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 6.7263 eV 184.33 nm f=3.4338 =0.000 1A -> 2A 0.66155 1A -> 4A -0.24329 1B -> 2B 0.66155 1B -> 4B -0.24329 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.1510 eV 135.49 nm f=0.0000 =2.000 1A -> 3A 0.70515 1B -> 3B -0.70515 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.6285 eV 116.65 nm f=0.0000 =2.000 1A -> 4A 0.70242 1B -> 4B -0.70242 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.0057 eV 112.65 nm f=0.0000 =0.000 1A -> 3A 0.70636 1B -> 3B 0.70636 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.6524 eV 97.99 nm f=0.3189 =0.000 1A -> 2A 0.23875 1A -> 4A 0.66288 1B -> 2B 0.23875 1B -> 4B 0.66288 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.9008 eV 89.19 nm f=0.0000 =2.000 1A -> 5A -0.70586 1B -> 5B 0.70586 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.5575 eV 85.17 nm f=0.0000 =2.000 1A -> 7A -0.70311 1B -> 7B 0.70311 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5575 eV 85.17 nm f=0.0000 =2.000 1A -> 6A -0.70311 1B -> 6B 0.70311 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 14.8435 eV 83.53 nm f=0.0000 =2.000 1A -> 8A -0.39284 1A -> 9A 0.58756 1B -> 8B 0.39283 1B -> 9B -0.58756 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 14.8435 eV 83.53 nm f=0.0000 =2.000 1A -> 8A 0.58756 1A -> 9A 0.39284 1B -> 8B -0.58756 1B -> 9B -0.39283 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.5668 eV 79.65 nm f=0.0000 =0.000 1A -> 5A -0.70648 1B -> 5B -0.70648 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.1353 eV 76.84 nm f=0.8295 =0.000 1A -> 6A -0.44165 1A -> 7A 0.55221 1B -> 6B -0.44166 1B -> 7B 0.55221 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.1353 eV 76.84 nm f=0.8295 =0.000 1A -> 6A 0.55221 1A -> 7A 0.44165 1B -> 6B 0.55221 1B -> 7B 0.44166 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.2378 eV 76.36 nm f=0.0000 =0.000 1A -> 8A -0.69970 1A -> 9A -0.10201 1B -> 8B -0.69970 1B -> 9B -0.10201 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:06:03 2021, MaxMem= 33554432 cpu: 4.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 62 6.803014 Leave Link 108 at Tue Feb 23 10:06:03 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 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 Feb 23 10:06:03 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 0.1469936691 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:06:04 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= 1.79D-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 Feb 23 10:06:04 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:06:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:06:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.722345288579082 Leave Link 401 at Tue Feb 23 10:06:04 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14337783. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.888738301412622 DIIS: error= 1.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.888738301412622 IErMin= 1 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-07 BMatP= 7.46D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.268 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 302278 trying DSYEV. Gap= 1.268 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=4.08D-04 OVMax= 5.97D-04 Cycle 2 Pass 0 IDiag 1: E=-0.888738765103079 Delta-E= -0.000000463690 Rises=F Damp=F DIIS: error= 8.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.888738765103079 IErMin= 2 ErrMin= 8.12D-06 ErrMax= 8.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-09 BMatP= 7.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-01 0.105D+01 Coeff: -0.535D-01 0.105D+01 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=5.15D-05 DE=-4.64D-07 OVMax= 5.59D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.888741658837448 Delta-E= -0.000002893734 Rises=F Damp=F DIIS: error= 5.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.888741658837448 IErMin= 1 ErrMin= 5.00D-05 ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=5.15D-05 DE=-2.89D-06 OVMax= 4.71D-05 Cycle 4 Pass 1 IDiag 1: E=-0.888741673378050 Delta-E= -0.000000014541 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.888741673378050 IErMin= 2 ErrMin= 2.45D-06 ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-01 0.104D+01 Coeff: -0.395D-01 0.104D+01 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.60D-07 MaxDP=5.89D-06 DE=-1.45D-08 OVMax= 3.56D-06 Cycle 5 Pass 1 IDiag 1: E=-0.888741673421216 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.888741673421216 IErMin= 3 ErrMin= 3.55D-07 ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 2.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-04-0.100D-01 0.101D+01 Coeff: 0.611D-04-0.100D-01 0.101D+01 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=1.24D-06 DE=-4.32D-11 OVMax= 6.61D-06 Cycle 6 Pass 1 IDiag 1: E=-0.888741673390553 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.888741673421216 IErMin= 3 ErrMin= 3.55D-07 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-11 BMatP= 2.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-02-0.488D-01 0.844D+00 0.203D+00 Coeff: 0.159D-02-0.488D-01 0.844D+00 0.203D+00 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=9.25D-07 DE= 3.07D-11 OVMax= 5.36D-06 Cycle 7 Pass 1 IDiag 1: E=-0.888741673423166 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 4.44D-09 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.888741673423166 IErMin= 5 ErrMin= 4.44D-09 ErrMax= 4.44D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-16 BMatP= 2.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.421D-02-0.828D-01-0.166D-01 0.110D+01 Coeff: -0.130D-03 0.421D-02-0.828D-01-0.166D-01 0.110D+01 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.03D-10 MaxDP=8.98D-09 DE=-3.26D-11 OVMax= 1.88D-08 SCF Done: E(UCAM-B3LYP) = -0.888741673423 A.U. after 7 cycles NFock= 7 Conv=0.60D-09 -V/T= 2.1264 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.890217096385D-01 PE=-2.083594325278D+00 EE= 2.588372731634D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:06:06 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 0.12356512D+02 **** Warning!!: The largest beta MO coefficient is 0.12356512D+02 Leave Link 801 at Tue Feb 23 10:06:06 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -3.105336923316726 Root 2 : 6.726890261091516 Root 3 : 9.119018254334664 Root 4 : 10.618728314224930 Root 5 : 10.964123382403130 Root 6 : 12.659819582381570 Root 7 : 13.976716328946610 Root 8 : 14.561093743543410 Root 9 : 14.561093743545670 Root 10 : 14.814053996692560 Root 11 : 14.814053998950300 Root 12 : 15.640420561275660 Root 13 : 16.135708902222550 Root 14 : 16.135708902229610 Root 15 : 16.211635637717930 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 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 0.002654056670891 Root 7 not converged, maximum delta is 0.002518481189329 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.073336308609926 Root 11 not converged, maximum delta is 0.073329642762335 Root 12 not converged, maximum delta is 0.002691449093738 Root 13 not converged, maximum delta is 0.002101784679868 Root 14 not converged, maximum delta is 0.002101784679866 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.105361355462736 Change is -0.000024432146010 Root 2 : 6.726769305296394 Change is -0.000120955795122 Root 3 : 9.118935771583288 Change is -0.000082482751375 Root 4 : 10.618590134590270 Change is -0.000138179634671 Root 5 : 10.964025731631780 Change is -0.000097650771350 Root 6 : 12.659513579782620 Change is -0.000306002598951 Root 7 : 13.976114238724960 Change is -0.000602090221656 Root 8 : 14.560988343151370 Change is -0.000105400392047 Root 9 : 14.560988343153680 Change is -0.000105400391986 Root 10 : 14.813928107573400 Change is -0.000125889119155 Root 11 : 14.813928111705400 Change is -0.000125887244895 Root 12 : 15.639935938376810 Change is -0.000484622898857 Root 13 : 16.135661385598220 Change is -0.000047516624323 Root 14 : 16.135661385605310 Change is -0.000047516624305 Root 15 : 16.211603839386020 Change is -0.000031798331906 Iteration 3 Dimension 37 NMult 30 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 has converged. Root 6 not converged, maximum delta is 0.001064210543144 Root 7 has converged. Root 8 not converged, maximum delta is 0.014665762203589 Root 9 not converged, maximum delta is 0.014665762203574 Root 10 not converged, maximum delta is 0.296937104976557 Root 11 not converged, maximum delta is 0.296938857897190 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.105361355462727 Change is 0.000000000000009 Root 2 : 6.726768848555677 Change is -0.000000456740717 Root 3 : 9.118935701588263 Change is -0.000000069995025 Root 4 : 10.618590134590290 Change is 0.000000000000024 Root 5 : 10.964025712900550 Change is -0.000000018731235 Root 6 : 12.659498467376640 Change is -0.000015112405976 Root 7 : 13.976101346196050 Change is -0.000012892528909 Root 8 : 14.560988342829180 Change is -0.000000000322185 Root 9 : 14.560988342831480 Change is -0.000000000322197 Root 10 : 14.813928002553650 Change is -0.000000105019745 Root 11 : 14.813928002584690 Change is -0.000000109120710 Root 12 : 15.639935340361530 Change is -0.000000598015272 Root 13 : 16.135661331902430 Change is -0.000000053695794 Root 14 : 16.135661331909510 Change is -0.000000053695800 Root 15 : 16.211603837503200 Change is -0.000000001882822 Iteration 4 Dimension 40 NMult 37 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 0.012635108171395 Root 9 not converged, maximum delta is 0.012635108171391 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.003069311307003 Root 14 not converged, maximum delta is 0.003069311307005 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.105361355462693 Change is 0.000000000000033 Root 2 : 6.726768846707694 Change is -0.000000001847983 Root 3 : 9.118935701588233 Change is -0.000000000000030 Root 4 : 10.618590134590250 Change is -0.000000000000042 Root 5 : 10.964025712900530 Change is -0.000000000000018 Root 6 : 12.659498408359350 Change is -0.000000059017295 Root 7 : 13.976101346196040 Change is -0.000000000000012 Root 8 : 14.560988238601150 Change is -0.000000104228032 Root 9 : 14.560988238603360 Change is -0.000000104228122 Root 10 : 14.813928002553700 Change is 0.000000000000042 Root 11 : 14.813928002584690 Change is 0.000000000000000 Root 12 : 15.639935340361490 Change is -0.000000000000042 Root 13 : 16.135661331899950 Change is -0.000000000002483 Root 14 : 16.135661331907030 Change is -0.000000000002477 Root 15 : 16.211603837503150 Change is -0.000000000000048 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 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= 4 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= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 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= 7 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= 8 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= 9 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= 2.000 S2= 2.000 ExtSpn: IState= 10 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= 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=-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= 1.000 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= 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 4.6196 21.3409 3.5170 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.0471 1.0964 0.3401 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.3410 1.4073 0.0000 2.0967 0.8288 14 1.4073 0.3410 0.0000 2.0967 0.8288 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 -0.0931 0.0087 0.0234 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1936 0.0375 0.0537 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1440 -0.5942 0.0000 0.3738 0.4202 14 -0.5942 -0.1440 0.0000 0.3738 0.4202 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 2.0210 0.4897 0.0000 14 0.4897 -2.0210 0.0000 15 -0.3359 -1.9878 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 -0.6336 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 -0.6869 -0.6869 0.2618 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3174 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 -0.2165 -0.2165 -4.0691 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 0.4897 -2.0210 14 0.0000 0.0000 0.0000 0.0000 -2.0210 -0.4897 15 0.0000 0.0000 0.0000 0.0000 -2.0827 0.3520 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 13 487.3203 -487.3203 0.0000 0.0000 14 -487.3203 487.3203 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 -0.4302 0.4302 0.2868 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2028 -0.2028 -0.1352 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0491 -0.8361 0.0000 0.8852 0.5902 14 -0.8361 -0.0491 0.0000 0.8852 0.5902 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 -3.1054 eV -399.26 nm f=-0.0000 =2.000 1A -> 2A 0.70336 1B -> 2B -0.70336 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00286160835 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 6.7268 eV 184.31 nm f=3.5170 =0.000 1A -> 2A 0.66075 1A -> 4A -0.24522 1B -> 2B 0.66075 1B -> 4B -0.24522 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.1189 eV 135.96 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 10.6186 eV 116.76 nm f=0.0000 =2.000 1A -> 4A 0.70247 1B -> 4B -0.70247 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.9640 eV 113.08 nm f=0.0000 =0.000 1A -> 3A 0.70641 1B -> 3B 0.70641 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.6595 eV 97.94 nm f=0.3401 =0.000 1A -> 2A 0.24043 1A -> 4A 0.66209 1B -> 2B 0.24043 1B -> 4B 0.66209 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.9761 eV 88.71 nm f=0.0000 =2.000 1A -> 5A -0.70600 1B -> 5B 0.70600 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.5610 eV 85.15 nm f=0.0000 =2.000 1A -> 6A -0.59681 1A -> 7A -0.37863 1B -> 6B 0.63932 1B -> 7B -0.30136 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5610 eV 85.15 nm f=0.0000 =2.000 1A -> 6A 0.37863 1A -> 7A -0.59681 1B -> 6B 0.30136 1B -> 7B 0.63932 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 14.8139 eV 83.69 nm f=0.0000 =2.000 1A -> 8A 0.63516 1A -> 9A 0.31003 1B -> 8B 0.15991 1B -> 9B -0.68846 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 14.8139 eV 83.69 nm f=0.0000 =2.000 1A -> 8A -0.31003 1A -> 9A 0.63516 1B -> 8B -0.68846 1B -> 9B -0.15991 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.6399 eV 79.27 nm f=0.0000 =0.000 1A -> 5A -0.70653 1B -> 5B -0.70653 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.1357 eV 76.84 nm f=0.8288 =0.000 1A -> 6A 0.69233 1A -> 7A 0.14380 1B -> 6B 0.49212 1B -> 7B -0.50775 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.1357 eV 76.84 nm f=0.8288 =0.000 1A -> 6A -0.14380 1A -> 7A 0.69233 1B -> 6B 0.50775 1B -> 7B 0.49212 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.2116 eV 76.48 nm f=0.0000 =0.000 1A -> 8A 0.50622 1A -> 9A -0.49369 1B -> 8B -0.70238 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:06:10 2021, MaxMem= 33554432 cpu: 4.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 63 6.897500 Leave Link 108 at Tue Feb 23 10:06:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.650000( 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 Feb 23 10:06:10 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 0.1449800571 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:06:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.79D-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 Feb 23 10:06:11 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:06:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:06:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.721536841573914 Leave Link 401 at Tue Feb 23 10:06:11 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14337729. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.887341230994067 DIIS: error= 1.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.887341230994067 IErMin= 1 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-07 BMatP= 6.68D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.265 Goal= None Shift= 0.000 Gap= 1.265 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=3.85D-04 OVMax= 5.67D-04 Cycle 2 Pass 0 IDiag 1: E=-0.887341650543692 Delta-E= -0.000000419550 Rises=F Damp=F DIIS: error= 7.79D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.887341650543692 IErMin= 2 ErrMin= 7.79D-06 ErrMax= 7.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-09 BMatP= 6.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-01 0.106D+01 Coeff: -0.565D-01 0.106D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=4.86D-05 DE=-4.20D-07 OVMax= 5.39D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.887345720396708 Delta-E= -0.000004069853 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.887345720396708 IErMin= 1 ErrMin= 4.72D-05 ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 1.28D-07 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=2.41D-06 MaxDP=4.86D-05 DE=-4.07D-06 OVMax= 4.26D-05 Cycle 4 Pass 1 IDiag 1: E=-0.887345733426799 Delta-E= -0.000000013030 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.887345733426799 IErMin= 2 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-01 0.104D+01 Coeff: -0.385D-01 0.104D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=4.99D-06 DE=-1.30D-08 OVMax= 2.59D-06 Cycle 5 Pass 1 IDiag 1: E=-0.887345733461926 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 6.85D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.887345733461926 IErMin= 3 ErrMin= 6.85D-08 ErrMax= 6.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-02-0.555D-01 0.105D+01 Coeff: 0.175D-02-0.555D-01 0.105D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=9.49D-09 MaxDP=1.25D-07 DE=-3.51D-11 OVMax= 1.04D-07 SCF Done: E(UCAM-B3LYP) = -0.887345733462 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.1221 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.907986451189D-01 PE=-2.080455485230D+00 EE= 2.573310495016D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:06:12 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 0.12351392D+02 **** Warning!!: The largest beta MO coefficient is 0.12351392D+02 Leave Link 801 at Tue Feb 23 10:06:12 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -3.141867796086835 Root 2 : 6.727742555753856 Root 3 : 9.090268569835805 Root 4 : 10.609944095187570 Root 5 : 10.925587250190260 Root 6 : 12.669075459035130 Root 7 : 14.045174144131080 Root 8 : 14.563251199982980 Root 9 : 14.563251199983780 Root 10 : 14.786785293326480 Root 11 : 14.786785295970970 Root 12 : 15.706669407134900 Root 13 : 16.134929842007040 Root 14 : 16.134929842015510 Root 15 : 16.187812867625740 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 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 0.002128661511538 Root 7 not converged, maximum delta is 0.002220726497961 Root 8 not converged, maximum delta is 0.011209905933304 Root 9 not converged, maximum delta is 0.011209905933305 Root 10 not converged, maximum delta is 0.386571879494663 Root 11 not converged, maximum delta is 0.386571870016081 Root 12 not converged, maximum delta is 0.002332462593736 Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.141895682914380 Change is -0.000027886827545 Root 2 : 6.727617726755066 Change is -0.000124828998790 Root 3 : 9.090167337008015 Change is -0.000101232827790 Root 4 : 10.609826599449850 Change is -0.000117495737714 Root 5 : 10.925493898040850 Change is -0.000093352149406 Root 6 : 12.668829291913980 Change is -0.000246167121150 Root 7 : 14.044647596905890 Change is -0.000526547225186 Root 8 : 14.563158928278670 Change is -0.000092271704305 Root 9 : 14.563158928279500 Change is -0.000092271704275 Root 10 : 14.786681317915980 Change is -0.000103975410491 Root 11 : 14.786681317949510 Change is -0.000103978021463 Root 12 : 15.706256705097730 Change is -0.000412702037169 Root 13 : 16.134900278566440 Change is -0.000029563440596 Root 14 : 16.134900278574890 Change is -0.000029563440614 Root 15 : 16.187784283937600 Change is -0.000028583688150 Iteration 3 Dimension 37 NMult 30 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 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.007577031463662 Root 9 not converged, maximum delta is 0.007577031463668 Root 10 not converged, maximum delta is 0.158332146377285 Root 11 not converged, maximum delta is 0.158332962149521 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.141895682914392 Change is -0.000000000000012 Root 2 : 6.727617114913001 Change is -0.000000611842065 Root 3 : 9.090167280551887 Change is -0.000000056456128 Root 4 : 10.609826599449850 Change is -0.000000000000006 Root 5 : 10.925493879664430 Change is -0.000000018376423 Root 6 : 12.668817589947270 Change is -0.000011701966708 Root 7 : 14.044638832774380 Change is -0.000008764131514 Root 8 : 14.563158848719380 Change is -0.000000079559299 Root 9 : 14.563158848720220 Change is -0.000000079559281 Root 10 : 14.786681269465880 Change is -0.000000048450110 Root 11 : 14.786681269476340 Change is -0.000000048473167 Root 12 : 15.706256172034610 Change is -0.000000533063121 Root 13 : 16.134900278076460 Change is -0.000000000489981 Root 14 : 16.134900278084930 Change is -0.000000000489957 Root 15 : 16.187784283935000 Change is -0.000000000002592 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 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= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 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= 6 X2= 1.000 Y2= 0.000 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= 7 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= 8 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= 9 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= 10 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= 2.000 S2= 2.000 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= 1.11D-15 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=-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= 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= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.6741 21.8468 3.6009 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.0816 1.1698 0.3631 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2082 1.4324 0.0000 2.0950 0.8282 14 1.4324 -0.2082 0.0000 2.0950 0.8282 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 -0.0887 0.0079 0.0212 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1933 0.0374 0.0535 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0880 -0.6051 0.0000 0.3739 0.4204 14 -0.6051 0.0880 0.0000 0.3739 0.4204 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 2.0868 -0.3034 0.0000 14 -0.3034 -2.0868 0.0000 15 -0.3412 -2.0196 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 -0.6115 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 -0.6865 -0.6865 0.2494 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3334 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 -0.2096 -0.2096 -4.1381 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 -0.3034 -2.0868 14 0.0000 0.0000 0.0000 0.0000 -2.0868 0.3034 15 0.0000 0.0000 0.0000 0.0000 -2.1087 0.3563 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -307.2755 307.2713 0.0000 -0.0014 14 307.2715 -307.2756 0.0000 -0.0014 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 -0.4144 0.4144 0.2763 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2091 -0.2091 -0.1394 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0183 -0.8667 0.0000 0.8850 0.5900 14 -0.8667 -0.0183 0.0000 0.8850 0.5900 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 -3.1419 eV -394.62 nm f=-0.0000 =2.000 1A -> 2A 0.70338 1B -> 2B -0.70338 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00280828028 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 6.7276 eV 184.29 nm f=3.6009 =0.000 1A -> 2A 0.65995 1A -> 4A -0.24717 1B -> 2B 0.65995 1B -> 4B -0.24717 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.0902 eV 136.39 nm f=0.0000 =2.000 1A -> 3A 0.70542 1B -> 3B -0.70542 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.6098 eV 116.86 nm f=0.0000 =2.000 1A -> 4A 0.70251 1B -> 4B -0.70251 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.9255 eV 113.48 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 12.6688 eV 97.87 nm f=0.3631 =0.000 1A -> 2A 0.24215 1A -> 4A 0.66129 1B -> 2B 0.24215 1B -> 4B 0.66129 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.0446 eV 88.28 nm f=0.0000 =2.000 1A -> 5A -0.70611 1B -> 5B 0.70611 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.5632 eV 85.14 nm f=0.0000 =2.000 1A -> 6A -0.57929 1A -> 7A -0.40493 1B -> 6B 0.40504 1B -> 7B 0.57921 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5632 eV 85.14 nm f=0.0000 =2.000 1A -> 6A -0.40493 1A -> 7A 0.57929 1B -> 6B -0.57921 1B -> 7B 0.40504 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 14.7867 eV 83.85 nm f=0.0000 =2.000 1A -> 8A -0.31905 1A -> 9A 0.63067 1B -> 8B 0.31905 1B -> 9B -0.63068 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 14.7867 eV 83.85 nm f=0.0000 =2.000 1A -> 8A 0.63067 1A -> 9A 0.31906 1B -> 8B -0.63068 1B -> 9B -0.31905 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.7063 eV 78.94 nm f=0.0000 =0.000 1A -> 5A -0.70658 1B -> 5B -0.70658 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.1349 eV 76.84 nm f=0.8282 =0.000 1A -> 6A 0.54525 1A -> 7A 0.45022 1B -> 6B 0.45033 1B -> 7B 0.54516 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.1349 eV 76.84 nm f=0.8282 =0.000 1A -> 6A 0.45022 1A -> 7A -0.54525 1B -> 6B -0.54516 1B -> 7B 0.45033 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.1878 eV 76.59 nm f=0.0000 =0.000 1A -> 8A -0.70122 1B -> 8B -0.70122 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:06:16 2021, MaxMem= 33554432 cpu: 3.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 64 6.991987 Leave Link 108 at Tue Feb 23 10:06:16 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 3.700000( 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 Feb 23 10:06:16 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 0.1430208672 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:06:16 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Tue Feb 23 10:06:17 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:06:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:06:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.720767524317312 Leave Link 401 at Tue Feb 23 10:06:17 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=14337701. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.886002358649517 DIIS: error= 9.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.886002358649517 IErMin= 1 ErrMin= 9.63D-05 ErrMax= 9.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-07 BMatP= 6.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.263 Goal= None Shift= 0.000 Gap= 1.263 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=3.62D-04 OVMax= 5.36D-04 Cycle 2 Pass 0 IDiag 1: E=-0.886002738820832 Delta-E= -0.000000380171 Rises=F Damp=F DIIS: error= 7.47D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.886002738820832 IErMin= 2 ErrMin= 7.47D-06 ErrMax= 7.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-09 BMatP= 6.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-01 0.106D+01 Coeff: -0.588D-01 0.106D+01 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=4.58D-05 DE=-3.80D-07 OVMax= 5.20D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.886007100686568 Delta-E= -0.000004361866 Rises=F Damp=F DIIS: error= 5.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.886007100686568 IErMin= 1 ErrMin= 5.12D-05 ErrMax= 5.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=4.58D-05 DE=-4.36D-06 OVMax= 4.10D-05 Cycle 4 Pass 1 IDiag 1: E=-0.886007114180711 Delta-E= -0.000000013494 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.886007114180711 IErMin= 2 ErrMin= 2.28D-06 ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-01 0.104D+01 Coeff: -0.363D-01 0.104D+01 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=4.62D-06 DE=-1.35D-08 OVMax= 3.89D-06 Cycle 5 Pass 1 IDiag 1: E=-0.886007114205326 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 7.16D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.886007114205326 IErMin= 3 ErrMin= 7.16D-07 ErrMax= 7.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-12 BMatP= 2.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-02 0.140D+00 0.865D+00 Coeff: -0.516D-02 0.140D+00 0.865D+00 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=9.44D-08 MaxDP=2.09D-06 DE=-2.46D-11 OVMax= 1.19D-05 Cycle 6 Pass 1 IDiag 1: E=-0.886007114112566 Delta-E= 0.000000000093 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.886007114205326 IErMin= 3 ErrMin= 7.16D-07 ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 9.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02-0.447D-01 0.818D+00 0.225D+00 Coeff: 0.132D-02-0.447D-01 0.818D+00 0.225D+00 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=1.63D-06 DE= 9.28D-11 OVMax= 9.34D-06 Cycle 7 Pass 1 IDiag 1: E=-0.886007114212770 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 1.30D-09 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.886007114212770 IErMin= 5 ErrMin= 1.30D-09 ErrMax= 1.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-16 BMatP= 9.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.352D-02-0.703D-01-0.190D-01 0.109D+01 Coeff: -0.102D-03 0.352D-02-0.703D-01-0.190D-01 0.109D+01 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.44D-10 MaxDP=6.77D-09 DE=-1.00D-10 OVMax= 6.86D-09 SCF Done: E(UCAM-B3LYP) = -0.886007114213 A.U. after 7 cycles NFock= 7 Conv=0.34D-09 -V/T= 2.1179 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.925345334457D-01 PE=-2.077442371697D+00 EE= 2.558798568521D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:06:18 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 0.12346764D+02 **** Warning!!: The largest beta MO coefficient is 0.12346764D+02 Leave Link 801 at Tue Feb 23 10:06:18 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 10 was old state 11 New state 11 was old state 10 Excitation Energies [eV] at current iteration: Root 1 : -3.176890568810080 Root 2 : 6.728893825059908 Root 3 : 9.064675412818922 Root 4 : 10.602092284845850 Root 5 : 10.890159142000320 Root 6 : 12.680376980469800 Root 7 : 14.106843230908540 Root 8 : 14.564213210382310 Root 9 : 14.564213210382520 Root 10 : 14.761740333012400 Root 11 : 14.761740333051800 Root 12 : 15.766026196861850 Root 13 : 16.133185787366470 Root 14 : 16.133185787376660 Root 15 : 16.166129973248290 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 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 0.001609475478253 Root 7 not converged, maximum delta is 0.001913279815471 Root 8 not converged, maximum delta is 0.415871352187793 Root 9 not converged, maximum delta is 0.415871352187798 Root 10 not converged, maximum delta is 0.214209774700546 Root 11 not converged, maximum delta is 0.214209558777195 Root 12 not converged, maximum delta is 0.001973210647901 Root 13 not converged, maximum delta is 0.002101112556183 Root 14 not converged, maximum delta is 0.002101112556175 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.176922486051771 Change is -0.000031917241690 Root 2 : 6.728765208462220 Change is -0.000128616597688 Root 3 : 9.064608584192161 Change is -0.000066828626761 Root 4 : 10.601998119296610 Change is -0.000094165549240 Root 5 : 10.890069080487130 Change is -0.000090061513189 Root 6 : 12.680183393860700 Change is -0.000193586609100 Root 7 : 14.106389260835520 Change is -0.000453970073021 Root 8 : 14.564122010697190 Change is -0.000091199685116 Root 9 : 14.564122010697260 Change is -0.000091199685255 Root 10 : 14.761607970479040 Change is -0.000132362533366 Root 11 : 14.761607970510370 Change is -0.000132362541438 Root 12 : 15.765681880717140 Change is -0.000344316144707 Root 13 : 16.133157562081290 Change is -0.000028225285180 Root 14 : 16.133157562091550 Change is -0.000028225285108 Root 15 : 16.166116243343310 Change is -0.000013729904979 Iteration 3 Dimension 39 NMult 30 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 0.026256084160171 Root 9 not converged, maximum delta is 0.026256084160153 Root 10 not converged, maximum delta is 0.109134776127131 Root 11 not converged, maximum delta is 0.109134745788586 Root 12 has converged. Root 13 not converged, maximum delta is 0.001409017770372 Root 14 not converged, maximum delta is 0.001409017770353 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.176922486051744 Change is 0.000000000000027 Root 2 : 6.728764412288409 Change is -0.000000796173811 Root 3 : 9.064608482865427 Change is -0.000000101326734 Root 4 : 10.601998119296630 Change is 0.000000000000024 Root 5 : 10.890069062202670 Change is -0.000000018284461 Root 6 : 12.680175270783490 Change is -0.000008123077213 Root 7 : 14.106383369823830 Change is -0.000005891011686 Root 8 : 14.564121948112150 Change is -0.000000062585046 Root 9 : 14.564121948112180 Change is -0.000000062585082 Root 10 : 14.761607914184570 Change is -0.000000056294464 Root 11 : 14.761607914188240 Change is -0.000000056322119 Root 12 : 15.765681423556180 Change is -0.000000457160960 Root 13 : 16.133157532579910 Change is -0.000000029501382 Root 14 : 16.133157532590070 Change is -0.000000029501484 Root 15 : 16.166116243293720 Change is -0.000000000049588 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2 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= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 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= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 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= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 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= 2.000 S2= 2.000 ExtSpn: IState= 11 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= 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=-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=-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 4.7281 22.3550 3.6853 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.1178 1.2495 0.3882 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.2086 1.4318 0.0000 2.0935 0.8275 14 1.4318 0.2086 0.0000 2.0935 0.8275 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 -0.0843 0.0071 0.0191 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1925 0.0371 0.0530 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0882 -0.6052 0.0000 0.3740 0.4206 14 -0.6052 -0.0882 0.0000 0.3740 0.4206 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 2.1157 0.3083 0.0000 14 0.3083 -2.1157 0.0000 15 -0.3466 -2.0512 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 -0.5893 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 -0.6864 -0.6864 0.2347 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3461 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 -0.2025 -0.2025 -4.2066 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 0.3083 -2.1157 14 0.0000 0.0000 0.0000 0.0000 -2.1157 -0.3083 15 0.0000 0.0000 0.0000 0.0000 -2.1349 0.3607 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 13 312.1675 -312.1675 0.0000 0.0000 14 -312.1675 312.1675 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 -0.3985 0.3985 0.2657 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2152 -0.2152 -0.1435 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0184 -0.8665 0.0000 0.8849 0.5899 14 -0.8665 -0.0184 0.0000 0.8849 0.5899 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 -3.1769 eV -390.27 nm f=-0.0000 =2.000 1A -> 2A 0.70340 1B -> 2B -0.70340 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00275687241 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 6.7288 eV 184.26 nm f=3.6853 =0.000 1A -> 2A 0.65914 1A -> 4A -0.24916 1B -> 2B 0.65914 1B -> 4B -0.24916 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.0646 eV 136.78 nm f=0.0000 =2.000 1A -> 3A 0.70552 1B -> 3B -0.70552 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.6020 eV 116.94 nm f=0.0000 =2.000 1A -> 4A 0.70255 1B -> 4B -0.70255 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.8901 eV 113.85 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 12.6802 eV 97.78 nm f=0.3882 =0.000 1A -> 2A 0.24392 1A -> 4A 0.66048 1B -> 2B 0.24392 1B -> 4B 0.66048 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.1064 eV 87.89 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 14.5641 eV 85.13 nm f=0.0000 =2.000 1A -> 6A -0.70484 1B -> 6B 0.54406 1B -> 7B 0.45116 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5641 eV 85.13 nm f=0.0000 =2.000 1A -> 7A -0.70484 1B -> 6B 0.45116 1B -> 7B -0.54406 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 14.7616 eV 83.99 nm f=0.0000 =2.000 1A -> 8A 0.60727 1A -> 9A 0.36163 1B -> 8B -0.34015 1B -> 9B -0.61955 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 14.7616 eV 83.99 nm f=0.0000 =2.000 1A -> 8A -0.36163 1A -> 9A 0.60727 1B -> 8B -0.61955 1B -> 9B 0.34015 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.7657 eV 78.64 nm f=0.0000 =0.000 1A -> 5A -0.70662 1B -> 5B -0.70662 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.1332 eV 76.85 nm f=0.8275 =0.000 1A -> 7A 0.70677 1B -> 6B 0.50585 1B -> 7B -0.49408 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.1332 eV 76.85 nm f=0.8275 =0.000 1A -> 6A 0.70677 1B -> 6B 0.49408 1B -> 7B 0.50585 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.1661 eV 76.69 nm f=0.0000 =0.000 1A -> 8A 0.48932 1A -> 9A -0.51045 1B -> 8B -0.52726 1B -> 9B 0.47116 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:06:23 2021, MaxMem= 33554432 cpu: 4.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 65 7.086473 Leave Link 108 at Tue Feb 23 10:06:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.750000( 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 Feb 23 10:06:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1411139223 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:06:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.79D-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 Feb 23 10:06:23 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:06:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:06:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 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=-0.720034894761211 Leave Link 401 at Tue Feb 23 10:06:23 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14337701. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.884719013532326 DIIS: error= 8.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.884719013532326 IErMin= 1 ErrMin= 8.69D-05 ErrMax= 8.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-07 BMatP= 6.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.262 Goal= None Shift= 0.000 Gap= 1.262 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=3.39D-04 OVMax= 5.07D-04 Cycle 2 Pass 0 IDiag 1: E=-0.884719358612109 Delta-E= -0.000000345080 Rises=F Damp=F DIIS: error= 7.36D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.884719358612109 IErMin= 2 ErrMin= 7.36D-06 ErrMax= 7.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-09 BMatP= 6.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-01 0.106D+01 Coeff: -0.600D-01 0.106D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=4.31D-05 DE=-3.45D-07 OVMax= 5.01D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.884723184202315 Delta-E= -0.000003825590 Rises=F Damp=F DIIS: error= 5.81D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.884723184202315 IErMin= 1 ErrMin= 5.81D-05 ErrMax= 5.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 1.78D-07 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=2.22D-06 MaxDP=4.31D-05 DE=-3.83D-06 OVMax= 4.03D-05 Cycle 4 Pass 1 IDiag 1: E=-0.884723199018021 Delta-E= -0.000000014816 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.884723199018021 IErMin= 2 ErrMin= 2.36D-06 ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-01 0.103D+01 Coeff: -0.337D-01 0.103D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=4.16D-06 DE=-1.48D-08 OVMax= 2.37D-06 Cycle 5 Pass 1 IDiag 1: E=-0.884723199049411 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 8.49D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.884723199049411 IErMin= 3 ErrMin= 8.49D-08 ErrMax= 8.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-13 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-02-0.575D-01 0.106D+01 Coeff: 0.156D-02-0.575D-01 0.106D+01 Gap= 0.102 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.06D-09 MaxDP=1.05D-07 DE=-3.14D-11 OVMax= 1.51D-07 SCF Done: E(UCAM-B3LYP) = -0.884723199049 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.1139 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.942280439531D-01 PE=-2.074546178529D+00 EE= 2.544810132354D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:06:24 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 0.12342714D+02 **** Warning!!: The largest beta MO coefficient is 0.12342714D+02 Leave Link 801 at Tue Feb 23 10:06:24 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 10 was old state 11 New state 11 was old state 10 Excitation Energies [eV] at current iteration: Root 1 : -3.210480236860019 Root 2 : 6.730297544414023 Root 3 : 9.042194329633626 Root 4 : 10.594980842004040 Root 5 : 10.857809463802810 Root 6 : 12.693524103844650 Root 7 : 14.161857917837780 Root 8 : 14.564125414649570 Root 9 : 14.564125414651570 Root 10 : 14.738626570013040 Root 11 : 14.738626570074850 Root 12 : 15.818563043731680 Root 13 : 16.130584603756770 Root 14 : 16.130584603759510 Root 15 : 16.146455688183750 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 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 0.001091176898359 Root 7 not converged, maximum delta is 0.001602014388986 Root 8 not converged, maximum delta is 0.003350969095386 Root 9 not converged, maximum delta is 0.003350969095396 New state 10 was old state 11 Root 10 not converged, maximum delta is 0.272848176541844 New state 11 was old state 10 Root 11 not converged, maximum delta is 0.272854153195116 Root 12 not converged, maximum delta is 0.001622951368702 Root 13 not converged, maximum delta is 0.003515301362712 Root 14 not converged, maximum delta is 0.003515301362729 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.210516491322496 Change is -0.000036254462478 Root 2 : 6.730165494801144 Change is -0.000132049612879 Root 3 : 9.042128148879534 Change is -0.000066180754092 Root 4 : 10.594895617289810 Change is -0.000085224714232 Root 5 : 10.857721877913020 Change is -0.000087585889798 Root 6 : 12.693371615527190 Change is -0.000152488317459 Root 7 : 14.161472152785480 Change is -0.000385765052291 Root 8 : 14.564019028936130 Change is -0.000106385713443 Root 9 : 14.564019028938150 Change is -0.000106385713419 Root 10 : 14.738539368698980 Change is -0.000087201375874 Root 11 : 14.738539370229540 Change is -0.000087199783498 Root 12 : 15.818281300973310 Change is -0.000281742758363 Root 13 : 16.130557638287960 Change is -0.000026965468805 Root 14 : 16.130557638290690 Change is -0.000026965468811 Root 15 : 16.146427766122290 Change is -0.000027922061459 Iteration 3 Dimension 39 NMult 30 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 0.011576372500405 Root 9 not converged, maximum delta is 0.011576372500411 Root 10 not converged, maximum delta is 0.014872648591066 Root 11 not converged, maximum delta is 0.014871323477990 Root 12 has converged. Root 13 not converged, maximum delta is 0.002819486862082 Root 14 not converged, maximum delta is 0.002819486862080 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.210516491322521 Change is -0.000000000000024 Root 2 : 6.730164502667088 Change is -0.000000992134056 Root 3 : 9.042128043982318 Change is -0.000000104897217 Root 4 : 10.594895617289840 Change is 0.000000000000030 Root 5 : 10.857721859729340 Change is -0.000000018183678 Root 6 : 12.693367010527560 Change is -0.000004604999627 Root 7 : 14.161468079454010 Change is -0.000004073331473 Root 8 : 14.564018909465800 Change is -0.000000119470335 Root 9 : 14.564018909467800 Change is -0.000000119470347 Root 10 : 14.738539326806500 Change is -0.000000041892478 Root 11 : 14.738539326846530 Change is -0.000000043383013 Root 12 : 15.818280926913770 Change is -0.000000374059540 Root 13 : 16.130557600476860 Change is -0.000000037811108 Root 14 : 16.130557600479680 Change is -0.000000037811017 Root 15 : 16.146427765383120 Change is -0.000000000739165 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2.000 S2= 2.000 ExtSpn: IState= 2 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= 3 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= 4 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= 2.000 S2= 2.000 ExtSpn: IState= 5 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= 6 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= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 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= 10 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= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 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= 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=-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=-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 4.7818 22.8654 3.7702 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.1560 1.3363 0.4156 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0690 1.4448 0.0000 2.0922 0.8268 14 1.4448 0.0690 0.0000 2.0922 0.8268 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 -0.0800 0.0064 0.0172 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1913 0.0366 0.0523 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0292 -0.6110 0.0000 0.3742 0.4208 14 -0.6110 -0.0292 0.0000 0.3742 0.4208 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 2.1649 0.1033 0.0000 14 0.1033 -2.1649 0.0000 15 -0.3519 -2.0829 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 -0.5668 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 -0.6866 -0.6866 0.2178 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3553 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 -0.1952 -0.1952 -4.2744 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 0.1033 -2.1649 14 0.0000 0.0000 0.0000 0.0000 -2.1649 -0.1033 15 0.0000 0.0000 0.0000 0.0000 -2.1613 0.3651 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -0.0002 -0.0001 90.00 14 0.0000 0.0000 0.0002 0.0001 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 13 105.5867 -105.5869 0.0000 -0.0001 14 -105.5864 105.5867 0.0000 0.0001 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 -0.3825 0.3825 0.2550 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2211 -0.2211 -0.1474 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0020 -0.8828 0.0000 0.8848 0.5899 14 -0.8828 -0.0020 0.0000 0.8848 0.5899 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 -3.2105 eV -386.18 nm f=-0.0000 =2.000 1A -> 2A 0.70342 1B -> 2B -0.70342 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00270751428 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 6.7302 eV 184.22 nm f=3.7702 =0.000 1A -> 2A 0.65832 1A -> 4A -0.25118 1B -> 2B 0.65832 1B -> 4B -0.25118 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.0421 eV 137.12 nm f=0.0000 =2.000 1A -> 3A 0.70561 1B -> 3B -0.70561 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.5949 eV 117.02 nm f=0.0000 =2.000 1A -> 4A 0.70258 1B -> 4B -0.70258 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.8577 eV 114.19 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 12.6934 eV 97.68 nm f=0.4156 =0.000 1A -> 2A 0.24574 1A -> 4A 0.65965 1B -> 2B 0.24574 1B -> 4B 0.65965 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.1615 eV 87.55 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 14.5640 eV 85.13 nm f=0.0000 =2.000 1A -> 6A -0.41271 1A -> 7A -0.57378 1B -> 6B 0.31889 1B -> 7B 0.63076 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5640 eV 85.13 nm f=0.0000 =2.000 1A -> 6A -0.57378 1A -> 7A 0.41271 1B -> 6B -0.63076 1B -> 7B 0.31889 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 14.7385 eV 84.12 nm f=0.0000 =2.000 1A -> 8A 0.19627 1A -> 9A 0.67899 1B -> 8B -0.58228 1B -> 9B -0.40062 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 14.7385 eV 84.12 nm f=0.0000 =2.000 1A -> 8A 0.67899 1A -> 9A -0.19626 1B -> 8B 0.40062 1B -> 9B -0.58228 Excited state symmetry could not be determined. Excited State 12: 1.000-?Sym 15.8183 eV 78.38 nm f=0.0000 =0.000 1A -> 5A -0.70665 1B -> 5B -0.70665 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 16.1306 eV 76.86 nm f=0.8268 =0.000 1A -> 6A 0.69949 1A -> 7A 0.10351 1B -> 6B -0.23063 1B -> 7B 0.66843 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.1306 eV 76.86 nm f=0.8268 =0.000 1A -> 6A -0.10351 1A -> 7A 0.69949 1B -> 6B 0.66843 1B -> 7B 0.23063 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.1464 eV 76.79 nm f=0.0000 =0.000 1A -> 8A -0.67483 1A -> 9A 0.21118 1B -> 8B 0.41345 1B -> 9B -0.57363 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:06:29 2021, MaxMem= 33554432 cpu: 3.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 66 7.180959 Leave Link 108 at Tue Feb 23 10:06:29 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 Feb 23 10:06:29 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:06:29 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= 1.79D-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 Feb 23 10:06:29 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:06:29 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:06:29 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.719336719855570 Leave Link 401 at Tue Feb 23 10:06:29 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=14337701. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.883488451053198 DIIS: error= 8.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.883488451053198 IErMin= 1 ErrMin= 8.04D-05 ErrMax= 8.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-07 BMatP= 5.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.261 Goal= None Shift= 0.000 Gap= 1.261 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=3.18D-04 OVMax= 4.79D-04 Cycle 2 Pass 0 IDiag 1: E=-0.883488765032544 Delta-E= -0.000000313979 Rises=F Damp=F DIIS: error= 7.54D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.883488765032544 IErMin= 2 ErrMin= 7.54D-06 ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 5.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-01 0.106D+01 Coeff: -0.605D-01 0.106D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=4.06D-05 DE=-3.14D-07 OVMax= 4.84D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.883491467805827 Delta-E= -0.000002702773 Rises=F Damp=F DIIS: error= 6.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.883491467805827 IErMin= 1 ErrMin= 6.72D-05 ErrMax= 6.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=4.06D-05 DE=-2.70D-06 OVMax= 3.94D-05 Cycle 4 Pass 1 IDiag 1: E=-0.883491483529619 Delta-E= -0.000000015724 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.883491483529619 IErMin= 2 ErrMin= 2.45D-06 ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-01 0.103D+01 Coeff: -0.319D-01 0.103D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=3.40D-06 DE=-1.57D-08 OVMax= 3.17D-06 Cycle 5 Pass 1 IDiag 1: E=-0.883491483560370 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 4.34D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.883491483560370 IErMin= 3 ErrMin= 4.34D-07 ErrMax= 4.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 2.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-03 0.845D-03 0.100D+01 Coeff: -0.360D-03 0.845D-03 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.89D-08 MaxDP=1.67D-06 DE=-3.08D-11 OVMax= 8.62D-06 Cycle 6 Pass 1 IDiag 1: E=-0.883491483505115 Delta-E= 0.000000000055 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin=-0.883491483560370 IErMin= 3 ErrMin= 4.34D-07 ErrMax= 2.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-11 BMatP= 3.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02-0.521D-01 0.862D+00 0.189D+00 Coeff: 0.132D-02-0.521D-01 0.862D+00 0.189D+00 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.64D-08 MaxDP=1.26D-06 DE= 5.53D-11 OVMax= 7.10D-06 Cycle 7 Pass 1 IDiag 1: E=-0.883491483563087 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 4.58D-09 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.883491483563087 IErMin= 5 ErrMin= 4.58D-09 ErrMax= 4.58D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-16 BMatP= 3.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.503D-02-0.957D-01-0.185D-01 0.111D+01 Coeff: -0.126D-03 0.503D-02-0.957D-01-0.185D-01 0.111D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.87D-10 MaxDP=2.13D-08 DE=-5.80D-11 OVMax= 2.72D-08 SCF Done: E(UCAM-B3LYP) = -0.883491483563 A.U. after 7 cycles NFock= 7 Conv=0.89D-09 -V/T= 2.1101 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.958781399739D-01 PE=-2.071758844962D+00 EE= 2.531320612695D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:06:31 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 0.12341079D+02 **** Warning!!: The largest beta MO coefficient is 0.12341079D+02 Leave Link 801 at Tue Feb 23 10:06:31 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 10 was old state 11 New state 11 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 : -3.242705125623502 Root 2 : 6.731917415654331 Root 3 : 9.022658819370594 Root 4 : 10.588378012058820 Root 5 : 10.828490886520650 Root 6 : 12.708269483925390 Root 7 : 14.210467785434960 Root 8 : 14.563068465599810 Root 9 : 14.563068465601800 Root 10 : 14.717401520271030 Root 11 : 14.717401523861780 Root 12 : 15.864496897158080 Root 13 : 16.127260219953460 Root 14 : 16.127260219955600 Root 15 : 16.128567576683030 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001056154607574 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.001298786928679 Root 8 has converged. Root 9 has converged. New state 10 was old state 11 Root 10 not converged, maximum delta is 0.068669994680296 New state 11 was old state 10 Root 11 not converged, maximum delta is 0.068668369831141 Root 12 not converged, maximum delta is 0.001328563083926 Root 13 not converged, maximum delta is 0.002396587581102 Root 14 not converged, maximum delta is 0.002396587581098 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.242745655663648 Change is -0.000040530040146 Root 2 : 6.731782427092752 Change is -0.000134988561579 Root 3 : 9.022593054772511 Change is -0.000065764598085 Root 4 : 10.588285698779150 Change is -0.000092313279667 Root 5 : 10.828405142525830 Change is -0.000085743994830 Root 6 : 12.708146898273460 Change is -0.000122585651927 Root 7 : 14.210142602726810 Change is -0.000325182708157 Root 8 : 14.562985506566880 Change is -0.000082959032926 Root 9 : 14.562985506568860 Change is -0.000082959032938 Root 10 : 14.717314423066420 Change is -0.000087100795362 Root 11 : 14.717314423930810 Change is -0.000087096340220 Root 12 : 15.864270281240920 Change is -0.000226615917161 Root 13 : 16.127221328292230 Change is -0.000038891661225 Root 14 : 16.127221328294390 Change is -0.000038891661207 Root 15 : 16.128553898688530 Change is -0.000013677994499 Iteration 3 Dimension 37 NMult 30 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 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.078224630670562 Root 9 not converged, maximum delta is 0.078224630670558 Root 10 not converged, maximum delta is 0.504128886840029 Root 11 not converged, maximum delta is 0.504128673638609 Root 12 has converged. No map to state 13 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.009312797717371 New state 15 was old state 14 Root 15 not converged, maximum delta is 0.009312797717371 Excitation Energies [eV] at current iteration: Root 1 : -3.242745656833579 Change is -0.000000001169931 Root 2 : 6.731782427092746 Change is -0.000000000000006 Root 3 : 9.022592952381453 Change is -0.000000102391058 Root 4 : 10.588280448431390 Change is -0.000005250347762 Root 5 : 10.828405125126330 Change is -0.000000017399493 Root 6 : 12.708146898273410 Change is -0.000000000000054 Root 7 : 14.210139823767030 Change is -0.000002778959780 Root 8 : 14.562985503566740 Change is -0.000000003000141 Root 9 : 14.562985503568680 Change is -0.000000003000177 Root 10 : 14.717314390850820 Change is -0.000000032215596 Root 11 : 14.717314390860600 Change is -0.000000033070209 Root 12 : 15.864269990746620 Change is -0.000000290494302 Root 13 : 16.103090352639870 Root 14 : 16.127221295397130 Change is -0.000000032895107 Root 15 : 16.127221295399220 Change is -0.000000032895168 Iteration 4 Dimension 40 NMult 37 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 0.012946739584887 Root 9 not converged, maximum delta is 0.012946739584874 Root 10 has converged. Root 11 has converged. New state 12 was old state 13 Root 12 not converged, maximum delta is 0.065905485928964 New state 13 was old state 12 Root 13 has converged. Root 14 not converged, maximum delta is 0.007898953345445 Root 15 not converged, maximum delta is 0.007898953345433 Excitation Energies [eV] at current iteration: Root 1 : -3.242745708209946 Change is -0.000000051376367 Root 2 : 6.731782427092789 Change is 0.000000000000042 Root 3 : 9.022592952381446 Change is -0.000000000000006 Root 4 : 10.588280374670830 Change is -0.000000073760560 Root 5 : 10.828405125126380 Change is 0.000000000000048 Root 6 : 12.708146898273450 Change is 0.000000000000042 Root 7 : 14.210139823767040 Change is 0.000000000000012 Root 8 : 14.562985467882580 Change is -0.000000035684160 Root 9 : 14.562985467884600 Change is -0.000000035684087 Root 10 : 14.717314390850840 Change is 0.000000000000012 Root 11 : 14.717314390860650 Change is 0.000000000000054 Root 12 : 15.571714185221840 Change is -0.531376167418026 Root 13 : 15.864269990746660 Change is 0.000000000000042 Root 14 : 16.127221295394900 Change is -0.000000000002230 Root 15 : 16.127221295397090 Change is -0.000000000002133 Iteration 5 Dimension 41 NMult 40 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 0.086308333246471 Root 9 not converged, maximum delta is 0.086308333246464 Root 10 not converged, maximum delta is 0.001418001003390 Root 11 not converged, maximum delta is 0.001417999748468 Root 12 not converged, maximum delta is 0.005025832459202 Root 13 has converged. Root 14 not converged, maximum delta is 0.010305551443998 Root 15 not converged, maximum delta is 0.010305551443988 Excitation Energies [eV] at current iteration: Root 1 : -3.242745708388398 Change is -0.000000000178452 Root 2 : 6.731782427092734 Change is -0.000000000000054 Root 3 : 9.022592952381494 Change is 0.000000000000048 Root 4 : 10.588280368775810 Change is -0.000000005895015 Root 5 : 10.828405125126300 Change is -0.000000000000079 Root 6 : 12.708146898273450 Change is 0.000000000000000 Root 7 : 14.210139823767040 Change is 0.000000000000000 Root 8 : 14.562985467882560 Change is -0.000000000000018 Root 9 : 14.562985467884520 Change is -0.000000000000079 Root 10 : 14.717314390850800 Change is -0.000000000000036 Root 11 : 14.717314390860590 Change is -0.000000000000066 Root 12 : 15.570798991974390 Change is -0.000915193247454 Root 13 : 15.864269990746630 Change is -0.000000000000030 Root 14 : 16.127221295394900 Change is 0.000000000000006 Root 15 : 16.127221295397020 Change is -0.000000000000073 Iteration 6 Dimension 42 NMult 41 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 0.159045198027801 Root 9 not converged, maximum delta is 0.159045198027805 Root 10 not converged, maximum delta is 0.017085617798755 Root 11 not converged, maximum delta is 0.017085602310788 Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.008063786675322 Root 15 not converged, maximum delta is 0.008063786675325 Excitation Energies [eV] at current iteration: Root 1 : -3.242745709042577 Change is -0.000000000654180 Root 2 : 6.731782427092752 Change is 0.000000000000018 Root 3 : 9.022592952381411 Change is -0.000000000000085 Root 4 : 10.588280368077700 Change is -0.000000000698109 Root 5 : 10.828405125126330 Change is 0.000000000000030 Root 6 : 12.708146898273430 Change is -0.000000000000018 Root 7 : 14.210139823767020 Change is -0.000000000000024 Root 8 : 14.562985467882660 Change is 0.000000000000097 Root 9 : 14.562985467884390 Change is -0.000000000000127 Root 10 : 14.717314390850800 Change is 0.000000000000000 Root 11 : 14.717314390860550 Change is -0.000000000000036 Root 12 : 15.570795067408720 Change is -0.000003924565672 Root 13 : 15.864269990746590 Change is -0.000000000000036 Root 14 : 16.127221295394870 Change is -0.000000000000030 Root 15 : 16.127221295397090 Change is 0.000000000000066 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 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= 3 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= 4 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= 5 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= 6 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= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 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= 11 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= 2.000 S2= 2.000 ExtSpn: IState= 12 X2= 1.000 Y2= 0.000 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= 13 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 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= 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 4.8355 23.3821 3.8563 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.1972 1.4332 0.4462 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.4112 -0.3154 0.0000 2.0910 0.8262 15 0.3154 1.4112 0.0000 2.0910 0.8262 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 -0.0759 0.0058 0.0155 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1891 0.0358 0.0511 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.5971 0.1334 0.0000 0.3743 0.4211 15 -0.1334 -0.5971 0.0000 0.3743 0.4211 Ground to excited 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 -0.4791 -2.1438 0.0000 15 2.1438 -0.4791 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 -0.5453 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 -0.6872 -0.6872 0.1990 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3582 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 -0.1878 -0.1878 -4.3417 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 -2.1438 0.4791 15 0.0000 0.0000 0.0000 0.0000 -0.4791 -2.1438 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 14 478.0985 -478.0985 0.0000 0.0000 15 -478.0985 478.0985 0.0000 0.0000 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 -0.3672 0.3672 0.2448 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2264 -0.2264 -0.1510 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.8426 -0.0421 0.0000 0.8847 0.5898 15 -0.0421 -0.8426 0.0000 0.8847 0.5898 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -3.2427 eV -382.34 nm f=-0.0000 =2.000 1A -> 2A 0.70343 1B -> 2B -0.70343 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00266020081 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 6.7318 eV 184.18 nm f=3.8563 =0.000 1A -> 2A 0.65751 1A -> 4A -0.25323 1B -> 2B 0.65751 1B -> 4B -0.25323 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.0226 eV 137.42 nm f=0.0000 =2.000 1A -> 3A 0.70567 1B -> 3B -0.70567 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.5883 eV 117.10 nm f=0.0000 =2.000 1A -> 4A 0.70262 1B -> 4B -0.70262 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.8284 eV 114.50 nm f=0.0000 =0.000 1A -> 3A 0.70656 1B -> 3B 0.70656 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.7081 eV 97.56 nm f=0.4462 =0.000 1A -> 2A 0.24768 1A -> 4A 0.65883 1B -> 2B 0.24768 1B -> 4B 0.65883 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.2101 eV 87.25 nm f=0.0000 =2.000 1A -> 5A -0.70634 1B -> 5B 0.70634 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.5630 eV 85.14 nm f=0.0000 =2.000 1A -> 6A -0.69006 1A -> 7A -0.15287 1B -> 6B 0.17128 1B -> 7B 0.68572 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5630 eV 85.14 nm f=0.0000 =2.000 1A -> 6A 0.15287 1A -> 7A -0.69006 1B -> 6B -0.68572 1B -> 7B 0.17128 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 14.7173 eV 84.24 nm f=0.0000 =2.000 1A -> 8A 0.50490 1A -> 9A 0.49459 1B -> 8B -0.62017 1B -> 9B 0.33903 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 14.7173 eV 84.24 nm f=0.0000 =2.000 1A -> 8A -0.49459 1A -> 9A 0.50491 1B -> 8B -0.33903 1B -> 9B -0.62017 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.5708 eV 79.63 nm f=0.0000 =2.000 1A -> 10A 0.70648 1B -> 10B -0.70648 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 15.8643 eV 78.15 nm f=0.0000 =0.000 1A -> 5A -0.70669 1B -> 5B -0.70669 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.1272 eV 76.88 nm f=0.8262 =0.000 1A -> 6A 0.46054 1A -> 7A -0.53656 1B -> 6B 0.68573 1B -> 7B 0.17255 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.1272 eV 76.88 nm f=0.8262 =0.000 1A -> 6A 0.53656 1A -> 7A 0.46054 1B -> 6B -0.17255 1B -> 7B 0.68573 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:06:36 2021, MaxMem= 33554432 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 67 7.275446 Leave Link 108 at Tue Feb 23 10:06:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 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 Feb 23 10:06:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1374486256 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:06:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.80D-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 Feb 23 10:06:36 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:06:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:06:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.718671501694091 Leave Link 401 at Tue Feb 23 10:06:36 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14337701. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.882307947451086 DIIS: error= 8.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.882307947451086 IErMin= 1 ErrMin= 8.30D-05 ErrMax= 8.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-07 BMatP= 5.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.260 Goal= None Shift= 0.000 Gap= 1.260 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=2.98D-04 OVMax= 4.54D-04 Cycle 2 Pass 0 IDiag 1: E=-0.882308234167555 Delta-E= -0.000000286716 Rises=F Damp=F DIIS: error= 7.72D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.882308234167555 IErMin= 2 ErrMin= 7.72D-06 ErrMax= 7.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-09 BMatP= 5.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-01 0.106D+01 Coeff: -0.616D-01 0.106D+01 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=3.82D-05 DE=-2.87D-07 OVMax= 4.69D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.882309559142362 Delta-E= -0.000001324975 Rises=F Damp=F DIIS: error= 7.27D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.882309559142362 IErMin= 1 ErrMin= 7.27D-05 ErrMax= 7.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=3.82D-05 DE=-1.32D-06 OVMax= 3.82D-05 Cycle 4 Pass 1 IDiag 1: E=-0.882309574402748 Delta-E= -0.000000015260 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.882309574402748 IErMin= 2 ErrMin= 2.48D-06 ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-01 0.103D+01 Coeff: -0.315D-01 0.103D+01 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=1.98D-06 DE=-1.53D-08 OVMax= 3.26D-06 Cycle 5 Pass 1 IDiag 1: E=-0.882309574442744 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.882309574442744 IErMin= 3 ErrMin= 2.06D-07 ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 3.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-02-0.629D-01 0.106D+01 Coeff: 0.150D-02-0.629D-01 0.106D+01 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=1.05D-06 DE=-4.00D-11 OVMax= 4.50D-06 Cycle 6 Pass 1 IDiag 1: E=-0.882309574460347 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 7.49D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.882309574460347 IErMin= 3 ErrMin= 2.06D-07 ErrMax= 7.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 1.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.965D-01 0.148D+01-0.385D+00 Coeff: 0.236D-02-0.965D-01 0.148D+01-0.385D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.65D-08 MaxDP=1.10D-06 DE=-1.76D-11 OVMax= 5.89D-06 Cycle 7 Pass 1 IDiag 1: E=-0.882309574441415 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 5.17D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin=-0.882309574460347 IErMin= 5 ErrMin= 5.17D-08 ErrMax= 5.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-14 BMatP= 1.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.486D-02-0.962D-01-0.304D-01 0.112D+01 Coeff: -0.114D-03 0.486D-02-0.962D-01-0.304D-01 0.112D+01 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.79D-09 MaxDP=1.36D-07 DE= 1.89D-11 OVMax= 6.18D-07 SCF Done: E(UCAM-B3LYP) = -0.882309574441 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.1064 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.974840137385D-01 PE=-2.069072722074D+00 EE= 2.518305082861D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:06:38 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 0.12343624D+02 **** Warning!!: The smallest alpha delta epsilon is 0.98606991D-01 **** Warning!!: The largest beta MO coefficient is 0.12343624D+02 **** Warning!!: The smallest beta delta epsilon is 0.98606991D-01 Leave Link 801 at Tue Feb 23 10:06:38 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. New state 10 was old state 11 New state 11 was old state 10 New state 14 was old state 15 New state 15 was old state 14 Excitation Energies [eV] at current iteration: Root 1 : -3.273628839432463 Root 2 : 6.733734318464043 Root 3 : 9.005939384214399 Root 4 : 10.581954087655070 Root 5 : 10.802147097729970 Root 6 : 12.724321942167750 Root 7 : 14.253009784553580 Root 8 : 14.561236483995780 Root 9 : 14.561236483998490 Root 10 : 14.697867091639820 Root 11 : 14.697867092442090 Root 12 : 15.454472239388270 Root 13 : 15.904159310084320 Root 14 : 16.123273030628300 Root 15 : 16.123273030629750 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001026532181975 Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.001152824521107 Root 8 not converged, maximum delta is 0.007277539970411 Root 9 not converged, maximum delta is 0.007277539970419 New state 10 was old state 11 Root 10 not converged, maximum delta is 0.394381680183570 New state 11 was old state 10 Root 11 not converged, maximum delta is 0.394381914292945 Root 12 not converged, maximum delta is 0.001400700214051 Root 13 not converged, maximum delta is 0.001232550006846 Root 14 not converged, maximum delta is 0.003003479551387 Root 15 not converged, maximum delta is 0.003003479551387 Excitation Energies [eV] at current iteration: Root 1 : -3.273672853114455 Change is -0.000044013681992 Root 2 : 6.733586604238782 Change is -0.000147714225260 Root 3 : 9.005874025570135 Change is -0.000065358644264 Root 4 : 10.581898144719740 Change is -0.000055942935330 Root 5 : 10.802062728452250 Change is -0.000084369277718 Root 6 : 12.724213222384790 Change is -0.000108719782963 Root 7 : 14.252736547711430 Change is -0.000273236842155 Root 8 : 14.561150197399830 Change is -0.000086286595947 Root 9 : 14.561150197402580 Change is -0.000086286595911 Root 10 : 14.697779983699910 Change is -0.000087108742179 Root 11 : 14.697779983741680 Change is -0.000087107898146 Root 12 : 15.454171983744440 Change is -0.000300255643833 Root 13 : 15.903979458988450 Change is -0.000179851095878 Root 14 : 16.123263323908140 Change is -0.000009706720159 Root 15 : 16.123263323909580 Change is -0.000009706720171 Iteration 3 Dimension 40 NMult 30 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.020134745295920 Root 9 not converged, maximum delta is 0.020134745295920 Root 10 not converged, maximum delta is 0.028960477565501 Root 11 not converged, maximum delta is 0.028960812018972 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.273672885223047 Change is -0.000000032108593 Root 2 : 6.733584801186774 Change is -0.000001803052008 Root 3 : 9.005873934016805 Change is -0.000000091553330 Root 4 : 10.581898053058390 Change is -0.000000091661345 Root 5 : 10.802062713581680 Change is -0.000000014870573 Root 6 : 12.724212458450760 Change is -0.000000763934022 Root 7 : 14.252734691970820 Change is -0.000001855740607 Root 8 : 14.561150138105800 Change is -0.000000059294031 Root 9 : 14.561150138108530 Change is -0.000000059294049 Root 10 : 14.697779937123780 Change is -0.000000046576134 Root 11 : 14.697779937143790 Change is -0.000000046597885 Root 12 : 15.454171601586400 Change is -0.000000382158033 Root 13 : 15.903979245107180 Change is -0.000000213881265 Root 14 : 16.123263309089470 Change is -0.000000014818665 Root 15 : 16.123263309090850 Change is -0.000000014818725 Iteration 4 Dimension 42 NMult 40 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.008069597953460 Root 9 not converged, maximum delta is 0.008069597953461 Root 10 not converged, maximum delta is 0.034428765293747 Root 11 not converged, maximum delta is 0.034429079075333 Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.001854088830331 Root 15 not converged, maximum delta is 0.001854088830280 Excitation Energies [eV] at current iteration: Root 1 : -3.273672885223029 Change is 0.000000000000018 Root 2 : 6.733584801186768 Change is -0.000000000000006 Root 3 : 9.005873934016812 Change is 0.000000000000006 Root 4 : 10.581898053058410 Change is 0.000000000000012 Root 5 : 10.802062713581650 Change is -0.000000000000030 Root 6 : 12.724212458450830 Change is 0.000000000000066 Root 7 : 14.252734691970850 Change is 0.000000000000036 Root 8 : 14.561150138105840 Change is 0.000000000000042 Root 9 : 14.561150138108580 Change is 0.000000000000048 Root 10 : 14.697779937024140 Change is -0.000000000099641 Root 11 : 14.697779937033560 Change is -0.000000000110227 Root 12 : 15.454171601586400 Change is 0.000000000000000 Root 13 : 15.903979245107280 Change is 0.000000000000103 Root 14 : 16.123263309089430 Change is -0.000000000000042 Root 15 : 16.123263309090890 Change is 0.000000000000036 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2.000 S2= 2.000 ExtSpn: IState= 2 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= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 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= 2.000 S2= 2.000 ExtSpn: IState= 5 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= 6 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= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 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= 1.000 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= 10 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= 11 X2= 1.000 Y2= 0.000 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= 12 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= 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=-2.11D-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=-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 4.8879 23.8918 3.9414 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.2388 1.5347 0.4784 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.3145 1.4110 0.0000 2.0899 0.8255 15 1.4110 0.3145 0.0000 2.0899 0.8255 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 -0.0717 0.0051 0.0138 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1871 0.0350 0.0499 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1331 -0.5973 0.0000 0.3745 0.4213 15 -0.5973 -0.1331 0.0000 0.3745 0.4213 Ground to excited 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 2.1727 0.4843 0.0000 15 0.4843 -2.1727 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 -0.5213 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 -0.6879 -0.6879 0.1785 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3614 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 -0.1804 -0.1804 -4.4084 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.4843 -2.1727 15 0.0000 0.0000 0.0000 0.0000 -2.1727 -0.4843 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 14 483.2724 -483.2724 0.0000 0.0000 15 -483.2724 483.2724 0.0000 0.0000 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 -0.3502 0.3502 0.2335 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2318 -0.2318 -0.1545 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0419 -0.8428 0.0000 0.8846 0.5898 15 -0.8428 -0.0419 0.0000 0.8846 0.5898 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -3.2737 eV -378.73 nm f=-0.0000 =2.000 1A -> 2A 0.70345 1B -> 2B -0.70345 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00261484454 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 6.7336 eV 184.13 nm f=3.9414 =0.000 1A -> 2A 0.65665 1A -> 4A 0.25535 1B -> 2B 0.65665 1B -> 4B 0.25535 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.0059 eV 137.67 nm f=0.0000 =2.000 1A -> 3A 0.70573 1B -> 3B -0.70573 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.5819 eV 117.17 nm f=0.0000 =2.000 1A -> 4A -0.70265 1B -> 4B 0.70265 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.8021 eV 114.78 nm f=0.0000 =0.000 1A -> 3A 0.70658 1B -> 3B 0.70658 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.7242 eV 97.44 nm f=0.4784 =0.000 1A -> 2A 0.24960 1A -> 4A -0.65795 1B -> 2B 0.24960 1B -> 4B -0.65795 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.2527 eV 86.99 nm f=0.0000 =2.000 1A -> 5A -0.70639 1B -> 5B 0.70639 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.5612 eV 85.15 nm f=0.0000 =2.000 1A -> 6A -0.70675 1B -> 6B 0.70600 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5612 eV 85.15 nm f=0.0000 =2.000 1A -> 7A 0.70675 1B -> 7B -0.70600 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 14.6978 eV 84.36 nm f=0.0000 =2.000 1A -> 8A 0.42787 1A -> 9A -0.56256 1B -> 8B 0.11412 1B -> 9B 0.69751 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 14.6978 eV 84.36 nm f=0.0000 =2.000 1A -> 8A -0.56256 1A -> 9A -0.42787 1B -> 8B 0.69751 1B -> 9B -0.11412 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.4542 eV 80.23 nm f=0.0000 =2.000 1A -> 10A 0.70652 1B -> 10B -0.70652 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 15.9040 eV 77.96 nm f=0.0000 =0.000 1A -> 5A -0.70672 1B -> 5B -0.70672 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.1233 eV 76.90 nm f=0.8255 =0.000 1A -> 6A 0.48989 1A -> 7A -0.50990 1B -> 6B 0.51853 1B -> 7B -0.48075 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.1233 eV 76.90 nm f=0.8255 =0.000 1A -> 6A 0.50990 1A -> 7A 0.48989 1B -> 6B 0.48075 1B -> 7B 0.51853 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:06:42 2021, MaxMem= 33554432 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 68 7.369932 Leave Link 108 at Tue Feb 23 10:06:42 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 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 Feb 23 10:06:42 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 0.1356864637 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:06:42 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= 1.80D-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 Feb 23 10:06:42 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:06:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:06:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 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=-0.718037075161105 Leave Link 401 at Tue Feb 23 10:06:43 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=14337701. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.881174896850387 DIIS: error= 8.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.881174896850387 IErMin= 1 ErrMin= 8.32D-05 ErrMax= 8.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-07 BMatP= 5.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.259 Goal= None Shift= 0.000 Gap= 1.259 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=2.80D-04 OVMax= 4.33D-04 Cycle 2 Pass 0 IDiag 1: E=-0.881175160368534 Delta-E= -0.000000263518 Rises=F Damp=F DIIS: error= 7.82D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.881175160368534 IErMin= 2 ErrMin= 7.82D-06 ErrMax= 7.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-09 BMatP= 5.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-01 0.106D+01 Coeff: -0.649D-01 0.106D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=3.70D-05 DE=-2.64D-07 OVMax= 4.64D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.881175174289598 Delta-E= -0.000000013921 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.881175174289598 IErMin= 1 ErrMin= 7.17D-05 ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 2.02D-07 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=2.10D-06 MaxDP=3.70D-05 DE=-1.39D-08 OVMax= 5.51D-05 Cycle 4 Pass 1 IDiag 1: E=-0.881175186737655 Delta-E= -0.000000012448 Rises=F Damp=F DIIS: error= 9.35D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.881175186737655 IErMin= 2 ErrMin= 9.35D-06 ErrMax= 9.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-01 0.102D+01 Coeff: -0.224D-01 0.102D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=3.67D-05 DE=-1.24D-08 OVMax= 1.97D-04 Cycle 5 Pass 1 IDiag 1: E=-0.881175157052879 Delta-E= 0.000000029685 Rises=F Damp=F DIIS: error= 4.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.881175186737655 IErMin= 2 ErrMin= 9.35D-06 ErrMax= 4.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-08 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-01 0.854D+00 0.174D+00 Coeff: -0.276D-01 0.854D+00 0.174D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=2.94D-05 DE= 2.97D-08 OVMax= 1.65D-04 Cycle 6 Pass 1 IDiag 1: E=-0.881175188024371 Delta-E= -0.000000030971 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.881175188024371 IErMin= 4 ErrMin= 5.91D-07 ErrMax= 5.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-12 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.573D-01-0.240D-02 0.106D+01 Coeff: 0.136D-02-0.573D-01-0.240D-02 0.106D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=1.25D-06 DE=-3.10D-08 OVMax= 5.66D-06 Cycle 7 Pass 1 IDiag 1: E=-0.881175188042533 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.881175188042533 IErMin= 4 ErrMin= 5.91D-07 ErrMax= 7.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-12 BMatP= 4.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.868D-01-0.486D-02 0.146D+01-0.375D+00 Coeff: 0.213D-02-0.868D-01-0.486D-02 0.146D+01-0.375D+00 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.38D-08 MaxDP=1.03D-06 DE=-1.82D-11 OVMax= 5.53D-06 Cycle 8 Pass 1 IDiag 1: E=-0.881175188025548 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin=-0.881175188042533 IErMin= 6 ErrMin= 3.68D-08 ErrMax= 3.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-14 BMatP= 4.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-03 0.686D-02 0.197D-03-0.137D+00-0.234D-01 0.115D+01 Coeff: -0.160D-03 0.686D-02 0.197D-03-0.137D+00-0.234D-01 0.115D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.75D-09 MaxDP=7.72D-08 DE= 1.70D-11 OVMax= 3.04D-07 SCF Done: E(UCAM-B3LYP) = -0.881175188026 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.1028 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.990450370432D-01 PE=-2.066480749059D+00 EE= 2.505740602496D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:06:44 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 0.12345407D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96922681D-01 **** Warning!!: The largest beta MO coefficient is 0.12345407D+02 **** Warning!!: The smallest beta delta epsilon is 0.96922681D-01 Leave Link 801 at Tue Feb 23 10:06:44 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -3.303310066608845 Root 2 : 6.735690369311767 Root 3 : 8.991902759866466 Root 4 : 10.575528361556530 Root 5 : 10.778706090968210 Root 6 : 12.741331395781350 Root 7 : 14.289884650471300 Root 8 : 14.558715970496460 Root 9 : 14.558715970499070 Root 10 : 14.679874049882820 Root 11 : 14.679874050316790 Root 12 : 15.346879876107330 Root 13 : 15.937962237123340 Root 14 : 16.118826910933760 Root 15 : 16.118826910937710 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 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 0.001059037670148 Root 8 not converged, maximum delta is 0.044397254814133 Root 9 not converged, maximum delta is 0.044397254814160 New state 10 was old state 11 Root 10 not converged, maximum delta is 0.442310170576528 New state 11 was old state 10 Root 11 not converged, maximum delta is 0.442310327937523 Root 12 not converged, maximum delta is 0.001329296951564 Root 13 not converged, maximum delta is 0.001129217328548 Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.303357307785073 Change is -0.000047241176228 Root 2 : 6.735551608836713 Change is -0.000138760475055 Root 3 : 8.991837881675490 Change is -0.000064878190977 Root 4 : 10.575479227863420 Change is -0.000049133693105 Root 5 : 10.778622758886330 Change is -0.000083332081876 Root 6 : 12.741232132095920 Change is -0.000099263685435 Root 7 : 14.289654383972630 Change is -0.000230266498664 Root 8 : 14.558632428989920 Change is -0.000083541506543 Root 9 : 14.558632428992560 Change is -0.000083541506513 Root 10 : 14.679790440919000 Change is -0.000083609397791 Root 11 : 14.679790440922620 Change is -0.000083608960201 Root 12 : 15.346603407613760 Change is -0.000276468493572 Root 13 : 15.937820638458360 Change is -0.000141598664976 Root 14 : 16.118789760167180 Change is -0.000037150766576 Root 15 : 16.118789760171080 Change is -0.000037150766631 Iteration 3 Dimension 37 NMult 30 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 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.046137381797362 Root 9 not converged, maximum delta is 0.046137381797369 Root 10 not converged, maximum delta is 0.131620646253822 Root 11 not converged, maximum delta is 0.131620636854483 Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.005170284101513 Root 15 not converged, maximum delta is 0.005170284101514 Excitation Energies [eV] at current iteration: Root 1 : -3.303357338680005 Change is -0.000000030894932 Root 2 : 6.735551608836743 Change is 0.000000000000030 Root 3 : 8.991837811423457 Change is -0.000000070252034 Root 4 : 10.575479158576710 Change is -0.000000069286711 Root 5 : 10.778622749370750 Change is -0.000000009515587 Root 6 : 12.741232132095920 Change is 0.000000000000000 Root 7 : 14.289653173042790 Change is -0.000001210929848 Root 8 : 14.558632380820620 Change is -0.000000048169301 Root 9 : 14.558632380823220 Change is -0.000000048169338 Root 10 : 14.679790422042890 Change is -0.000000018876108 Root 11 : 14.679790422048390 Change is -0.000000018874229 Root 12 : 15.346603096971370 Change is -0.000000310642389 Root 13 : 15.937820487918240 Change is -0.000000150540124 Root 14 : 16.118789760081090 Change is -0.000000000086088 Root 15 : 16.118789760085110 Change is -0.000000000085974 Iteration 4 Dimension 39 NMult 37 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 0.006317511874591 Root 9 not converged, maximum delta is 0.006317511874593 Root 10 not converged, maximum delta is 0.001099210020722 Root 11 not converged, maximum delta is 0.001099210084550 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.303357338679989 Change is 0.000000000000015 Root 2 : 6.735551608836640 Change is -0.000000000000103 Root 3 : 8.991837811423480 Change is 0.000000000000024 Root 4 : 10.575479158576750 Change is 0.000000000000042 Root 5 : 10.778622749370740 Change is -0.000000000000006 Root 6 : 12.741232132095930 Change is 0.000000000000018 Root 7 : 14.289653173042800 Change is 0.000000000000012 Root 8 : 14.558632380819700 Change is -0.000000000000912 Root 9 : 14.558632380822410 Change is -0.000000000000810 Root 10 : 14.679790422042860 Change is -0.000000000000030 Root 11 : 14.679790422048410 Change is 0.000000000000018 Root 12 : 15.346603096971350 Change is -0.000000000000024 Root 13 : 15.937820487918260 Change is 0.000000000000024 Root 14 : 16.118789740189330 Change is -0.000000019891761 Root 15 : 16.118789740193350 Change is -0.000000019891761 Convergence on energies, max DE= 1.99D-08. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 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= 3 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= 4 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= 5 X2= 1.000 Y2= 0.000 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= 1.000 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= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.67D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 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= 2.000 S2= 2.000 ExtSpn: IState= 9 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= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 11 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= 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=-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=-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=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.9409 24.4120 4.0284 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.2834 1.6470 0.5141 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3433 1.4040 0.0000 2.0890 0.8249 15 1.4040 -0.3433 0.0000 2.0890 0.8249 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 -0.0678 0.0046 0.0124 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1844 0.0340 0.0484 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.1454 -0.5945 0.0000 0.3746 0.4216 15 -0.5945 0.1454 0.0000 0.3746 0.4216 Ground to excited 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 2.1908 -0.5357 0.0000 15 -0.5357 -2.1908 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 -0.4995 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 -0.6888 -0.6888 0.1565 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3589 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 -0.1730 -0.1730 -4.4745 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 -0.5357 -2.1908 15 0.0000 0.0000 0.0000 0.0000 -2.1908 0.5357 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -531.8891 531.8891 0.0000 0.0000 15 531.8891 -531.8891 0.0000 0.0000 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 -0.3349 0.3349 0.2232 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2366 -0.2366 -0.1578 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0499 -0.8347 0.0000 0.8846 0.5897 15 -0.8347 -0.0499 0.0000 0.8846 0.5897 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -3.3034 eV -375.33 nm f=-0.0000 =2.000 1A -> 2A 0.70346 1B -> 2B -0.70346 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00257134177 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 6.7356 eV 184.07 nm f=4.0284 =0.000 1A -> 2A 0.65582 1A -> 4A -0.25749 1B -> 2B 0.65582 1B -> 4B -0.25749 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 8.9918 eV 137.89 nm f=0.0000 =2.000 1A -> 3A 0.70578 1B -> 3B -0.70578 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.5755 eV 117.24 nm f=0.0000 =2.000 1A -> 4A 0.70268 1B -> 4B -0.70268 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.7786 eV 115.03 nm f=0.0000 =0.000 1A -> 3A 0.70661 1B -> 3B 0.70661 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.7412 eV 97.31 nm f=0.5141 =0.000 1A -> 2A 0.25164 1A -> 4A 0.65706 1B -> 2B 0.25164 1B -> 4B 0.65706 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.2897 eV 86.77 nm f=0.0000 =2.000 1A -> 5A -0.70644 1B -> 5B 0.70644 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.5586 eV 85.16 nm f=0.0000 =2.000 1A -> 6A -0.65985 1A -> 7A -0.25326 1B -> 6B 0.69018 1B -> 7B -0.15233 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5586 eV 85.16 nm f=0.0000 =2.000 1A -> 6A -0.25326 1A -> 7A 0.65985 1B -> 6B -0.15233 1B -> 7B -0.69018 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 14.6798 eV 84.46 nm f=0.0000 =2.000 1A -> 8A -0.35233 1A -> 9A 0.61271 1B -> 8B -0.38889 1B -> 9B -0.59018 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 14.6798 eV 84.46 nm f=0.0000 =2.000 1A -> 8A 0.61271 1A -> 9A 0.35233 1B -> 8B -0.59018 1B -> 9B 0.38889 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.3466 eV 80.79 nm f=0.0000 =2.000 1A -> 10A 0.70656 1B -> 10B -0.70656 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 15.9378 eV 77.79 nm f=0.0000 =0.000 1A -> 5A -0.70674 1B -> 5B -0.70674 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.1188 eV 76.92 nm f=0.8249 =0.000 1A -> 6A 0.61505 1A -> 7A 0.34887 1B -> 6B 0.70548 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.1188 eV 76.92 nm f=0.8249 =0.000 1A -> 6A -0.34887 1A -> 7A 0.61505 1B -> 7B 0.70548 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:06:48 2021, MaxMem= 33554432 cpu: 4.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 69 7.464418 Leave Link 108 at Tue Feb 23 10:06:48 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.950000( 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 Feb 23 10:06:48 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1339689136 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:06:48 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.80D-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 Feb 23 10:06:49 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:06:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:06:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.717431765376229 Leave Link 401 at Tue Feb 23 10:06:49 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=14337646. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.880086874944176 DIIS: error= 8.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.880086874944176 IErMin= 1 ErrMin= 8.05D-05 ErrMax= 8.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 4.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.259 Goal= None Shift= 0.000 Gap= 1.259 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=2.62D-04 OVMax= 4.15D-04 Cycle 2 Pass 0 IDiag 1: E=-0.880087119796918 Delta-E= -0.000000244853 Rises=F Damp=F DIIS: error= 7.78D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.880087119796918 IErMin= 2 ErrMin= 7.78D-06 ErrMax= 7.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-09 BMatP= 4.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-01 0.107D+01 Coeff: -0.705D-01 0.107D+01 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=3.37D-05 DE=-2.45D-07 OVMax= 4.48D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.880086134387258 Delta-E= 0.000000985410 Rises=F Damp=F DIIS: error= 6.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.880086134387258 IErMin= 1 ErrMin= 6.36D-05 ErrMax= 6.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=3.37D-05 DE= 9.85D-07 OVMax= 4.18D-05 Cycle 4 Pass 1 IDiag 1: E=-0.880086146502756 Delta-E= -0.000000012115 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.880086146502756 IErMin= 2 ErrMin= 2.18D-06 ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-10 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-01 0.104D+01 Coeff: -0.376D-01 0.104D+01 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=2.45D-06 DE=-1.21D-08 OVMax= 4.42D-06 Cycle 5 Pass 1 IDiag 1: E=-0.880086146566715 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.880086146566715 IErMin= 3 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-13 BMatP= 3.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.787D-01 0.108D+01 Coeff: 0.204D-02-0.787D-01 0.108D+01 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=3.15D-07 DE=-6.40D-11 OVMax= 3.85D-07 Cycle 6 Pass 1 IDiag 1: E=-0.880086146566909 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.98D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.880086146566909 IErMin= 4 ErrMin= 3.98D-09 ErrMax= 3.98D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-15 BMatP= 8.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03 0.553D-02-0.909D-01 0.109D+01 Coeff: -0.132D-03 0.553D-02-0.909D-01 0.109D+01 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.09D-09 MaxDP=2.49D-08 DE=-1.95D-13 OVMax= 4.11D-08 SCF Done: E(UCAM-B3LYP) = -0.880086146567 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0993 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.005607226819D-01 PE=-2.063976265516D+00 EE= 2.493604827000D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:06:50 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 0.12346496D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95295839D-01 **** Warning!!: The largest beta MO coefficient is 0.12346495D+02 **** Warning!!: The smallest beta delta epsilon is 0.95295839D-01 Leave Link 801 at Tue Feb 23 10:06:50 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -3.331831575943117 Root 2 : 6.737804448631648 Root 3 : 8.980417678091195 Root 4 : 10.568802129311690 Root 5 : 10.758088685982570 Root 6 : 12.758946047365840 Root 7 : 14.321534245116260 Root 8 : 14.555640336638580 Root 9 : 14.555640336641170 Root 10 : 14.663292307553640 Root 11 : 14.663292307570650 Root 12 : 15.248143580894230 Root 13 : 15.966366691252210 Root 14 : 16.113929477755110 Root 15 : 16.113929477759360 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001218919237462 Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001028162283506 Root 7 has converged. Root 8 not converged, maximum delta is 0.091068699711007 Root 9 not converged, maximum delta is 0.091068699711014 New state 10 was old state 11 Root 10 not converged, maximum delta is 0.451401166225205 New state 11 was old state 10 Root 11 not converged, maximum delta is 0.451401259750688 Root 12 not converged, maximum delta is 0.001227309133667 Root 13 not converged, maximum delta is 0.001023446812236 Root 14 not converged, maximum delta is 0.001470633231376 Root 15 not converged, maximum delta is 0.001470633231375 Excitation Energies [eV] at current iteration: Root 1 : -3.331857663846037 Change is -0.000026087902920 Root 2 : 6.737654187560765 Change is -0.000150261070883 Root 3 : 8.980353402045317 Change is -0.000064276045877 Root 4 : 10.568758566304370 Change is -0.000043563007324 Root 5 : 10.758006175023800 Change is -0.000082510958772 Root 6 : 12.758841741736250 Change is -0.000104305629592 Root 7 : 14.321338294353200 Change is -0.000195950763062 Root 8 : 14.555542426744080 Change is -0.000097909894505 Root 9 : 14.555542426746510 Change is -0.000097909894656 Root 10 : 14.663208786758840 Change is -0.000083520811811 Root 11 : 14.663208786760420 Change is -0.000083520793220 Root 12 : 15.247887903708280 Change is -0.000255677185952 Root 13 : 15.966255329289140 Change is -0.000111361963063 Root 14 : 16.113897658504880 Change is -0.000031819250227 Root 15 : 16.113897658509110 Change is -0.000031819250251 Iteration 3 Dimension 40 NMult 30 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.091870039908788 Root 9 not converged, maximum delta is 0.091870039908791 Root 10 not converged, maximum delta is 0.288171970777695 Root 11 not converged, maximum delta is 0.288171965988115 Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.057058551460846 Root 15 not converged, maximum delta is 0.057058551460839 Excitation Energies [eV] at current iteration: Root 1 : -3.331857663944795 Change is -0.000000000098759 Root 2 : 6.737653145442385 Change is -0.000001042118380 Root 3 : 8.980353402045317 Change is 0.000000000000000 Root 4 : 10.568758487678060 Change is -0.000000078626308 Root 5 : 10.758006172752140 Change is -0.000000002271658 Root 6 : 12.758839654009740 Change is -0.000002087726514 Root 7 : 14.321338294353000 Change is -0.000000000000199 Root 8 : 14.555542375381280 Change is -0.000000051362802 Root 9 : 14.555542375383920 Change is -0.000000051362597 Root 10 : 14.663208753019770 Change is -0.000000033739074 Root 11 : 14.663208753022060 Change is -0.000000033738361 Root 12 : 15.247887329619080 Change is -0.000000574089197 Root 13 : 15.966255224468660 Change is -0.000000104820482 Root 14 : 16.113897623466500 Change is -0.000000035038382 Root 15 : 16.113897623470820 Change is -0.000000035038285 Iteration 4 Dimension 42 NMult 40 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.002957318489295 Root 9 not converged, maximum delta is 0.002957318489295 Root 10 not converged, maximum delta is 0.001096166730592 Root 11 not converged, maximum delta is 0.001096140921354 Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.056124444265120 Root 15 not converged, maximum delta is 0.056124444265119 Excitation Energies [eV] at current iteration: Root 1 : -3.331857663944835 Change is -0.000000000000039 Root 2 : 6.737653145442398 Change is 0.000000000000012 Root 3 : 8.980353402045322 Change is 0.000000000000006 Root 4 : 10.568758487678020 Change is -0.000000000000036 Root 5 : 10.758006172752140 Change is 0.000000000000000 Root 6 : 12.758839654009750 Change is 0.000000000000012 Root 7 : 14.321338294353010 Change is 0.000000000000006 Root 8 : 14.555542375381360 Change is 0.000000000000079 Root 9 : 14.555542375383900 Change is -0.000000000000018 Root 10 : 14.663208752947790 Change is -0.000000000071980 Root 11 : 14.663208752950690 Change is -0.000000000071364 Root 12 : 15.247887329619070 Change is -0.000000000000012 Root 13 : 15.966255224468690 Change is 0.000000000000030 Root 14 : 16.113897623466480 Change is -0.000000000000018 Root 15 : 16.113897623470740 Change is -0.000000000000085 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 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= 3 X2= 1.000 Y2= 0.000 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= 4 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= 5 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= 6 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= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 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= 9 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= 10 X2= 1.000 Y2= 0.000 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= 11 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 12 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= 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= 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 4.9925 24.9254 4.1144 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3310 1.7717 0.5538 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.1018 0.9349 0.0000 2.0881 0.8244 15 0.9349 -1.1018 0.0000 2.0881 0.8244 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 -0.0637 0.0041 0.0109 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1808 0.0327 0.0465 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.4668 -0.3961 0.0000 0.3747 0.4219 15 -0.3961 0.4668 0.0000 0.3747 0.4219 Ground to excited 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 1.4782 -1.7421 0.0000 15 -1.7421 -1.4782 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 -0.4756 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 -0.6900 -0.6900 0.1333 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3498 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 -0.1655 -0.1655 -4.5399 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 -1.7421 -1.4782 15 0.0000 0.0000 0.0000 0.0000 -1.4782 1.7421 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -1151.7911 1151.7910 0.0000 -0.0001 15 1151.7910 -1151.7911 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 -0.3181 0.3181 0.2121 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2407 -0.2407 -0.1605 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.5143 -0.3703 0.0000 0.8846 0.5897 15 -0.3703 -0.5143 0.0000 0.8846 0.5897 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -3.3319 eV -372.12 nm f=-0.0000 =2.000 1A -> 2A 0.70347 1B -> 2B -0.70347 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00252966804 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 6.7377 eV 184.02 nm f=4.1144 =0.000 1A -> 2A 0.65493 1A -> 4A -0.25971 1B -> 2B 0.65493 1B -> 4B -0.25971 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 8.9804 eV 138.06 nm f=0.0000 =2.000 1A -> 3A 0.70581 1B -> 3B -0.70581 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.5688 eV 117.31 nm f=0.0000 =2.000 1A -> 4A 0.70271 1B -> 4B -0.70271 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.7580 eV 115.25 nm f=0.0000 =0.000 1A -> 3A 0.70663 1B -> 3B 0.70663 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.7588 eV 97.18 nm f=0.5538 =0.000 1A -> 2A 0.25379 1A -> 4A 0.65619 1B -> 2B 0.25379 1B -> 4B 0.65619 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.3213 eV 86.57 nm f=0.0000 =2.000 1A -> 5A -0.70648 1B -> 5B 0.70648 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.5555 eV 85.18 nm f=0.0000 =2.000 1A -> 6A -0.24064 1A -> 7A -0.66456 1B -> 6B 0.54858 1B -> 7B 0.44565 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5555 eV 85.18 nm f=0.0000 =2.000 1A -> 6A 0.66456 1A -> 7A -0.24064 1B -> 6B -0.44565 1B -> 7B 0.54858 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 14.6632 eV 84.55 nm f=0.0000 =2.000 1A -> 8A -0.47808 1A -> 9A -0.52056 1B -> 8B 0.70671 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 14.6632 eV 84.55 nm f=0.0000 =2.000 1A -> 8A -0.52056 1A -> 9A 0.47808 1B -> 9B 0.70671 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.2479 eV 81.31 nm f=0.0000 =2.000 1A -> 10A 0.70660 1B -> 10B -0.70660 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 15.9663 eV 77.65 nm f=0.0000 =0.000 1A -> 5A -0.70677 1B -> 5B -0.70677 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.1139 eV 76.94 nm f=0.8244 =0.000 1A -> 6A 0.47715 1A -> 7A 0.52185 1B -> 6B 0.67779 1B -> 7B 0.20150 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.1139 eV 76.94 nm f=0.8244 =0.000 1A -> 6A 0.52185 1A -> 7A -0.47715 1B -> 6B 0.20150 1B -> 7B -0.67779 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:06:54 2021, MaxMem= 33554432 cpu: 4.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 70 7.558905 Leave Link 108 at Tue Feb 23 10:06:54 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 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 Feb 23 10:06:54 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 0.1322943021 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 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 Feb 23 10:06:54 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= 1.80D-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 Feb 23 10:06:55 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Tue Feb 23 10:06:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 23 10:06:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-7165.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.716855520797212 Leave Link 401 at Tue Feb 23 10:06:55 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=14337592. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 21164919 LenX= 21164919 LenY= 21159578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 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=-0.879041656561508 DIIS: error= 7.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.879041656561508 IErMin= 1 ErrMin= 7.54D-05 ErrMax= 7.54D-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= 1.259 Goal= None Shift= 0.000 Gap= 1.259 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=2.45D-04 OVMax= 4.00D-04 Cycle 2 Pass 0 IDiag 1: E=-0.879041886956705 Delta-E= -0.000000230395 Rises=F Damp=F DIIS: error= 7.79D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.879041886956705 IErMin= 2 ErrMin= 7.79D-06 ErrMax= 7.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 3.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-01 0.108D+01 Coeff: -0.773D-01 0.108D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=3.14D-05 DE=-2.30D-07 OVMax= 4.40D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E=-0.879040360770605 Delta-E= 0.000001526186 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.879040360770605 IErMin= 1 ErrMin= 5.01D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=3.14D-05 DE= 1.53D-06 OVMax= 4.76D-05 Cycle 4 Pass 1 IDiag 1: E=-0.879040372527262 Delta-E= -0.000000011757 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.879040372527262 IErMin= 2 ErrMin= 2.28D-06 ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-01 0.105D+01 Coeff: -0.454D-01 0.105D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=5.77D-06 DE=-1.18D-08 OVMax= 1.92D-05 Cycle 5 Pass 1 IDiag 1: E=-0.879040372430464 Delta-E= 0.000000000097 Rises=F Damp=F DIIS: error= 4.22D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin=-0.879040372527262 IErMin= 2 ErrMin= 2.28D-06 ErrMax= 4.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 3.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-01 0.655D+00 0.374D+00 Coeff: -0.290D-01 0.655D+00 0.374D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=6.17D-06 DE= 9.68D-11 OVMax= 3.37D-05 Cycle 6 Pass 1 IDiag 1: E=-0.879040372336478 Delta-E= 0.000000000094 Rises=F Damp=F DIIS: error= 5.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin=-0.879040372527262 IErMin= 2 ErrMin= 2.28D-06 ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-10 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-02 0.252D-01 0.557D+00 0.420D+00 Coeff: -0.188D-02 0.252D-01 0.557D+00 0.420D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=5.55D-06 DE= 9.40D-11 OVMax= 2.95D-05 Cycle 7 Pass 1 IDiag 1: E=-0.879040372874930 Delta-E= -0.000000000538 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.879040372874930 IErMin= 2 ErrMin= 2.28D-06 ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.877D-01 0.826D+00 0.679D+00-0.419D+00 Coeff: 0.265D-02-0.877D-01 0.826D+00 0.679D+00-0.419D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=4.42D-06 DE=-5.38D-10 OVMax= 2.35D-05 Cycle 8 Pass 1 IDiag 1: E=-0.879040372612894 Delta-E= 0.000000000262 Rises=F Damp=F DIIS: error= 1.20D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin=-0.879040372874930 IErMin= 6 ErrMin= 1.20D-08 ErrMax= 1.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-15 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-03 0.549D-02-0.641D-01-0.521D-01 0.281D-01 0.108D+01 Coeff: -0.144D-03 0.549D-02-0.641D-01-0.521D-01 0.281D-01 0.108D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.29D-09 MaxDP=3.42D-08 DE= 2.62D-10 OVMax= 9.67D-08 SCF Done: E(UCAM-B3LYP) = -0.879040372613 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0960 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 8.020307101703D-01 PE=-2.061553015446D+00 EE= 2.481876305153D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Feb 23 10:06:56 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 0.12346943D+02 **** Warning!!: The smallest alpha delta epsilon is 0.93724034D-01 **** Warning!!: The largest beta MO coefficient is 0.12346943D+02 **** Warning!!: The smallest beta delta epsilon is 0.93724034D-01 Leave Link 801 at Tue Feb 23 10:06:57 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=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=20474392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 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 15 NMult 0 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -3.359181806628253 Root 2 : 6.739995606347561 Root 3 : 8.971356020181435 Root 4 : 10.561521816565110 Root 5 : 10.740210198380190 Root 6 : 12.776777115174720 Root 7 : 14.348427660133940 Root 8 : 14.552081860187170 Root 9 : 14.552081860193250 Root 10 : 14.647993490440550 Root 11 : 14.647993490467580 Root 12 : 15.157877644574660 Root 13 : 15.989856345646930 Root 14 : 16.108684029163990 Root 15 : 16.108684029167910 Iteration 2 Dimension 30 NMult 15 NNew 15 CISAX will form 15 AO SS matrices at one time. NMat= 15 NSing= 15 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001108563293262 Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001479332323962 Root 7 has converged. Root 8 not converged, maximum delta is 0.030778828178696 Root 9 not converged, maximum delta is 0.030778828178704 New state 10 was old state 11 Root 10 not converged, maximum delta is 0.338959529139243 New state 11 was old state 10 Root 11 not converged, maximum delta is 0.338959507160806 Root 12 not converged, maximum delta is 0.001143480656604 Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.359235894332177 Change is -0.000054087703924 Root 2 : 6.739855520236001 Change is -0.000140086111559 Root 3 : 8.971292033978468 Change is -0.000063986202967 Root 4 : 10.561482126297560 Change is -0.000039690267554 Root 5 : 10.740128442501600 Change is -0.000081755878583 Root 6 : 12.776664312466990 Change is -0.000112802707737 Root 7 : 14.348250656610460 Change is -0.000177003523491 Root 8 : 14.551980881574130 Change is -0.000100978613040 Root 9 : 14.551980881580050 Change is -0.000100978613203 Root 10 : 14.647907542208180 Change is -0.000085948259393 Root 11 : 14.647907542209250 Change is -0.000085948231303 Root 12 : 15.157639793985340 Change is -0.000237850589319 Root 13 : 15.989768143652410 Change is -0.000088201994528 Root 14 : 16.108675230299530 Change is -0.000008798864465 Root 15 : 16.108675230303430 Change is -0.000008798864477 Iteration 3 Dimension 37 NMult 30 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 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.030383838778582 Root 9 not converged, maximum delta is 0.030383838778578 Root 10 not converged, maximum delta is 0.096721195954688 Root 11 not converged, maximum delta is 0.096721204796599 Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.001674191988162 Root 15 not converged, maximum delta is 0.001674191988164 Excitation Energies [eV] at current iteration: Root 1 : -3.359235895163219 Change is -0.000000000831042 Root 2 : 6.739854885070184 Change is -0.000000635165817 Root 3 : 8.971292033978475 Change is 0.000000000000006 Root 4 : 10.561482034798160 Change is -0.000000091499392 Root 5 : 10.740128442501610 Change is 0.000000000000006 Root 6 : 12.776660328955860 Change is -0.000003983511126 Root 7 : 14.348250656610420 Change is -0.000000000000030 Root 8 : 14.551980840883180 Change is -0.000000040690956 Root 9 : 14.551980840889210 Change is -0.000000040690835 Root 10 : 14.647907491083610 Change is -0.000000051124573 Root 11 : 14.647907491084640 Change is -0.000000051124609 Root 12 : 15.157639088547820 Change is -0.000000705437524 Root 13 : 15.989768143652420 Change is 0.000000000000012 Root 14 : 16.108675230244240 Change is -0.000000000055280 Root 15 : 16.108675230248180 Change is -0.000000000055255 Iteration 4 Dimension 39 NMult 37 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 0.004311590970248 Root 9 not converged, maximum delta is 0.004311590970251 Root 10 not converged, maximum delta is 0.111311174049765 Root 11 not converged, maximum delta is 0.111311175649676 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.359235895163156 Change is 0.000000000000063 Root 2 : 6.739854885070197 Change is 0.000000000000012 Root 3 : 8.971292033978475 Change is 0.000000000000000 Root 4 : 10.561482034798150 Change is -0.000000000000012 Root 5 : 10.740128442501590 Change is -0.000000000000024 Root 6 : 12.776660328955840 Change is -0.000000000000018 Root 7 : 14.348250656610360 Change is -0.000000000000060 Root 8 : 14.551980840882270 Change is -0.000000000000906 Root 9 : 14.551980840888250 Change is -0.000000000000961 Root 10 : 14.647907491083650 Change is 0.000000000000042 Root 11 : 14.647907491084530 Change is -0.000000000000103 Root 12 : 15.157639088547820 Change is 0.000000000000006 Root 13 : 15.989768143652400 Change is -0.000000000000018 Root 14 : 16.108675216134010 Change is -0.000000014110230 Root 15 : 16.108675216137980 Change is -0.000000014110200 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 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= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 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= 4 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= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 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= 2.000 S2= 2.000 ExtSpn: IState= 8 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= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 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= 11 X2= 1.000 Y2= 0.000 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= 12 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.66D-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=-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=-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 5.0443 25.4445 4.2015 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3808 1.9067 0.5968 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.2736 0.6821 0.0000 2.0874 0.8238 15 0.6821 -1.2736 0.0000 2.0874 0.8238 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 -0.0599 0.0036 0.0097 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1769 0.0313 0.0444 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.5397 -0.2891 0.0000 0.3749 0.4222 15 -0.2891 0.5397 0.0000 0.3749 0.4222 Ground to excited 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 1.0925 -2.0400 0.0000 15 -2.0400 -1.0925 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 -0.4528 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 -0.6912 -0.6912 0.1089 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3369 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 -0.1582 -0.1582 -4.6048 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 -2.0400 -1.0925 15 0.0000 0.0000 0.0000 0.0000 -1.0925 2.0400 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-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 -984.0108 984.0108 0.0000 0.0000 15 984.0108 -984.0108 0.0000 0.0000 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 -0.3021 0.3021 0.2014 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2442 -0.2442 -0.1628 7 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.6874 -0.1972 0.0000 0.8846 0.5897 15 -0.1972 -0.6874 0.0000 0.8846 0.5897 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -3.3592 eV -369.08 nm f=-0.0000 =2.000 1A -> 2A 0.70348 1B -> 2B -0.70348 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00249002561 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 6.7399 eV 183.96 nm f=4.2015 =0.000 1A -> 2A 0.65405 1A -> 4A -0.26196 1B -> 2B 0.65405 1B -> 4B -0.26196 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 8.9713 eV 138.20 nm f=0.0000 =2.000 1A -> 3A 0.70584 1B -> 3B -0.70584 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.5615 eV 117.39 nm f=0.0000 =2.000 1A -> 4A 0.70273 1B -> 4B -0.70273 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.7401 eV 115.44 nm f=0.0000 =0.000 1A -> 3A 0.70665 1B -> 3B 0.70665 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.7767 eV 97.04 nm f=0.5968 =0.000 1A -> 2A 0.25601 1A -> 4A 0.65528 1B -> 2B 0.25601 1B -> 4B 0.65528 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.3483 eV 86.41 nm f=0.0000 =2.000 1A -> 5A -0.70651 1B -> 5B 0.70651 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.5520 eV 85.20 nm f=0.0000 =2.000 1A -> 6A -0.64408 1A -> 7A -0.29105 1B -> 6B 0.64356 1B -> 7B 0.29219 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5520 eV 85.20 nm f=0.0000 =2.000 1A -> 6A -0.29105 1A -> 7A 0.64408 1B -> 6B 0.29219 1B -> 7B -0.64356 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 14.6479 eV 84.64 nm f=0.0000 =2.000 1A -> 8A 0.64647 1A -> 9A 0.28569 1B -> 8B -0.31406 1B -> 9B -0.63318 Excited state symmetry could not be determined. Excited State 11: 3.000-?Sym 14.6479 eV 84.64 nm f=0.0000 =2.000 1A -> 8A -0.28569 1A -> 9A 0.64647 1B -> 8B -0.63318 1B -> 9B 0.31406 Excited state symmetry could not be determined. Excited State 12: 3.000-?Sym 15.1576 eV 81.80 nm f=0.0000 =2.000 1A -> 10A 0.70663 1B -> 10B -0.70663 Excited state symmetry could not be determined. Excited State 13: 1.000-?Sym 15.9898 eV 77.54 nm f=0.0000 =0.000 1A -> 5A -0.70679 1B -> 5B -0.70679 Excited state symmetry could not be determined. Excited State 14: 1.000-?Sym 16.1087 eV 76.97 nm f=0.8238 =0.000 1A -> 6A 0.15130 1A -> 7A 0.69073 1B -> 6B 0.15008 1B -> 7B 0.69099 Excited state symmetry could not be determined. Excited State 15: 1.000-?Sym 16.1087 eV 76.97 nm f=0.8238 =0.000 1A -> 6A -0.69073 1A -> 7A 0.15130 1B -> 6B -0.69099 1B -> 7B 0.15008 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 15 LETran= 280. Leave Link 914 at Tue Feb 23 10:07:01 2021, MaxMem= 33554432 cpu: 3.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Scan completed. Summary of the potential surface scan: N R SCF CIS ---- --------- ----------- ----------- 1 0.5000 -1.10038 -0.60802 2 0.5500 -1.13259 -0.66411 3 0.6000 -1.15293 -0.70840 4 0.6500 -1.16484 -0.74431 5 0.7000 -1.17067 -0.77413 6 0.7500 -1.17210 -0.79946 7 0.8000 -1.17030 -0.82138 8 0.8500 -1.16616 -0.84067 9 0.9000 -1.16032 -0.85784 10 0.9500 -1.15325 -0.87324 11 1.0000 -1.14534 -0.88711 12 1.0500 -1.13684 -0.89965 13 1.1000 -1.12798 -0.91098 14 1.1500 -1.11890 -0.92122 15 1.2000 -1.10974 -0.93047 16 1.2500 -1.10058 -0.93881 17 1.3000 -1.09151 -0.94632 18 1.3500 -1.08256 -0.95306 19 1.4000 -1.07379 -0.95911 20 1.4500 -1.06522 -0.96453 21 1.5000 -1.05688 -0.96937 22 1.5500 -1.04878 -0.97368 23 1.6000 -1.04093 -0.97752 24 1.6500 -1.03335 -0.98093 25 1.7000 -1.02602 -0.98395 26 1.7500 -1.01895 -0.98663 27 1.8000 -1.01215 -0.98899 28 1.8500 -1.00560 -0.99107 29 1.9000 -0.99930 -0.99289 30 1.9500 -0.99325 -0.99449 31 2.0000 -0.98745 -0.99589 32 2.0500 -0.98188 -0.99711 33 2.1000 -0.97653 -0.99816 34 2.1500 -0.97141 -0.99907 35 2.2000 -0.96650 -0.99986 36 2.2500 -0.96179 -1.00054 37 2.3000 -0.95728 -1.00111 38 2.3500 -0.95297 -1.00160 39 2.4000 -0.94883 -1.00200 40 2.4500 -0.94488 -1.00234 41 2.5000 -0.94109 -1.00262 42 2.5500 -0.93746 -1.00285 43 2.6000 -0.93399 -1.00303 44 2.6500 -0.93067 -1.00318 45 2.7000 -0.92749 -1.00328 46 2.7500 -0.92445 -1.00336 47 2.8000 -0.92154 -1.00342 48 2.8500 -0.91876 -1.00345 49 2.9000 -0.91609 -1.00346 50 2.9500 -0.91354 -1.00346 51 3.0000 -0.91110 -1.00344 52 3.0500 -0.90876 -1.00342 53 3.1000 -0.90652 -1.00339 54 3.1500 -0.90438 -1.00335 55 3.2000 -0.90233 -1.00330 56 3.2500 -0.90036 -1.00325 57 3.3000 -0.89848 -1.00320 58 3.3500 -0.89668 -1.00314 59 3.4000 -0.89496 -1.00309 60 3.4500 -0.89330 -1.00303 61 3.5000 -0.89172 -1.00297 62 3.5500 -0.89020 -1.00292 63 3.6000 -0.88874 -1.00286 64 3.6500 -0.88735 -1.00281 65 3.7000 -0.88601 -1.00276 66 3.7500 -0.88472 -1.00271 67 3.8000 -0.88349 -1.00266 68 3.8500 -0.88231 -1.00261 69 3.9000 -0.88118 -1.00257 70 3.9500 -0.88009 -1.00253 71 4.0000 -0.87904 -1.00249 ---- --------- ----------- ----------- Leave Link 108 at Tue Feb 23 10:07:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-1-11\Scan\UCAM-B3LYP-FC\CC-pVQZ\H2\EMONINO\23-Feb-202 1\1\\#P CAM-B3LYP UHF/cc-pvqz TDA=(NStates=15,Singlets) 6D 10F guess=m ix pop=full nosym scan\\h2 molecule\\0,1\H\H,1,R\\R=0.5,s,70,0.05\\Ver sion=ES64L-G09RevD.01\HF=-1.1003846,-1.1325861,-1.152931,-1.1648404,-1 .170674,-1.1720955,-1.1702994,-1.1661577,-1.1603152,-1.1532542,-1.1453 384,-1.136843,-1.1279776,-1.1189024,-1.1097396,-1.1005833,-1.0915052,- 1.0825598,-1.0737883,-1.065221,-1.0568801,-1.048781,-1.040934,-1.03334 53,-1.0260179,-1.0189523,-1.0121468,-1.0055984,-0.9993027,-0.9932544,- 0.9874474,-0.9818751,-0.9765306,-0.9714067,-0.9664958,-0.9617905,-0.95 72833,-0.9529669,-0.9488339,-0.944877,-0.9410891,-0.9374634,-0.933993, -0.9306717,-0.9274932,-0.9244515,-0.9215407,-0.9187553,-0.9160897,-0.9 135387,-0.9110971,-0.9087598,-0.9065223,-0.9043801,-0.9023288,-0.90036 45,-0.8984833,-0.8966814,-0.8949552,-0.8933014,-0.8917166,-0.8901977,- 0.8887417,-0.8873457,-0.8860071,-0.8847232,-0.8834915,-0.8823096,-0.88 11752,-0.8800861,-0.8790404\S2=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2-1=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2A=0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\RMSD=5.283e-09,3.188e -09,4.550e-09,5.308e-09,5.483e-09,3.563e-09,3.190e-09,2.828e-09,2.467e -09,2.067e-09,1.673e-09,1.311e-09,9.540e-10,6.602e-10,4.730e-10,3.609e -10,2.517e-10,2.994e-10,3.568e-10,2.749e-10,8.325e-09,6.318e-09,5.753e -09,7.291e-09,1.638e-10,1.390e-10,1.099e-10,7.609e-09,5.914e-09,6.493e -09,6.997e-09,3.869e-11,9.529e-11,1.752e-10,2.537e-10,3.201e-10,8.711e -09,7.710e-09,4.509e-09,5.064e-09,7.791e-09,9.039e-09,1.034e-09,3.572e -10,6.774e-10,1.090e-09,9.443e-10,1.726e-09,5.818e-09,1.779e-09,2.218e -09,6.903e-09,1.699e-09,2.611e-09,5.257e-09,4.376e-09,2.101e-09,2.506e -09,2.339e-09,1.991e-09,1.216e-09,1.099e-09,6.034e-10,9.494e-09,3.441e -10,5.064e-09,8.867e-10,3.787e-09,2.748e-09,1.090e-09,1.293e-09\PG=D*H [C*(H1.H1)]\\@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 10 minutes 21.2 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 23 10:07:01 2021.