diff --git a/output/H2/TDDFT/h2_scan_uhf.com b/output/H2/TDDFT/h2_scan_uhf.com new file mode 100644 index 0000000..728a551 --- /dev/null +++ b/output/H2/TDDFT/h2_scan_uhf.com @@ -0,0 +1,10 @@ +#P BHandHLYP UHF/cc-pvqz TD=(NStates=10) 6D 10F guess=mix pop=full nosym scan + +h2 molecule + +0 1 +h +h 1 R + +R 0.5 70 0.05 + diff --git a/output/H2/TDDFT/h2_scan_uhf.log b/output/H2/TDDFT/h2_scan_uhf.log new file mode 100644 index 0000000..3e464af --- /dev/null +++ b/output/H2/TDDFT/h2_scan_uhf.log @@ -0,0 +1,38017 @@ + Entering Gaussian System, Link 0=g09 + Input=h2_scan_uhf.com + Output=h2_scan_uhf.log + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-21052.inp" -scrdir="./" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 21053. + + 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 + 11-Jan-2021 + ****************************************** + ---------------------------------------------------------------------- + #P BHandHLYP UHF/cc-pvqz TD=(NStates=10) 6D 10F guess=mix pop=full nos + ym 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=-3,116=2/1,2,8,3; + 4/13=-1/1; + 5/5=2,38=5/2; + 8/6=1,10=1,108=10/1; + 9/41=10,42=1,70=2/14; + 6/7=3,18=1/1; + 1/60=1/8(1); + 99/9=1/99; + 2/15=1,29=3/2; + 3/5=16,6=2,8=22,11=2,16=1,25=1,30=1,74=-3,116=2/1,2,8,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 8/6=1,10=1,108=10/1; + 9/41=10,42=1,49=4,70=2/14; + 1/60=1/8(-6); + 99/9=1/99; + Leave Link 1 at Mon Jan 11 09:36:10 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 Mon Jan 11 09:36:10 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 Mon Jan 11 09:36:10 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 0.500000( 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 Mon Jan 11 09:36:10 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 1.0583544172 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:36:10 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 8.37D-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 Mon Jan 11 09:36:11 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:36:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:36:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.14562717830485 + JPrj=0 DoOrth=F DoCkMO=T. + Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 1 Coef= 7.07106781D-01 7.07106781D-01 + Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 1 Coef= -7.07106781D-01 7.07106781D-01 + Initial guess = 0.0000 = 0.0000 = 0.0000 = 1.0000 S= 0.6180 + Leave Link 401 at Mon Jan 11 09:36:12 2021, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.507069765841020 + DIIS: error= 9.40D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.507069765841020 IErMin= 1 ErrMin= 9.40D-02 + ErrMax= 9.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-01 BMatP= 5.37D-01 + IDIUse=3 WtCom= 6.02D-02 WtEn= 9.40D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.211 Goal= None Shift= 0.000 + Gap= 0.211 Goal= None Shift= 0.000 + GapD= 0.211 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.43D-01 MaxDP=6.33D+00 OVMax= 6.02D-01 + + Cycle 2 Pass 0 IDiag 1: + E=-0.782901433251780 Delta-E= -0.275831667411 Rises=F Damp=T + DIIS: error= 5.27D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.782901433251780 IErMin= 2 ErrMin= 5.27D-02 + ErrMax= 5.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-01 BMatP= 5.37D-01 + IDIUse=3 WtCom= 4.73D-01 WtEn= 5.27D-01 + Coeff-Com: -0.823D+00 0.182D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.389D+00 0.139D+01 + Gap= 0.675 Goal= None Shift= 0.000 + Gap= 0.675 Goal= None Shift= 0.000 + RMSDP=1.23D-01 MaxDP=3.23D+00 DE=-2.76D-01 OVMax= 8.69D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -1.09165239635405 Delta-E= -0.308750963102 Rises=F Damp=F + DIIS: error= 2.13D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.09165239635405 IErMin= 3 ErrMin= 2.13D-02 + ErrMax= 2.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 1.46D-01 + IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01 + Coeff-Com: 0.455D+00-0.119D+01 0.173D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.358D+00-0.936D+00 0.158D+01 + Gap= 0.669 Goal= None Shift= 0.000 + Gap= 0.669 Goal= None Shift= 0.000 + RMSDP=2.73D-03 MaxDP=4.56D-02 DE=-3.09D-01 OVMax= 8.90D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -1.10104142186554 Delta-E= -0.009389025511 Rises=F Damp=F + DIIS: error= 6.18D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.10104142186554 IErMin= 4 ErrMin= 6.18D-03 + ErrMax= 6.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-03 BMatP= 1.34D-02 + IDIUse=3 WtCom= 9.38D-01 WtEn= 6.18D-02 + Coeff-Com: 0.120D-01-0.704D-01 0.244D+00 0.814D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.112D-01-0.660D-01 0.229D+00 0.825D+00 + Gap= 0.684 Goal= None Shift= 0.000 + Gap= 0.684 Goal= None Shift= 0.000 + RMSDP=4.27D-04 MaxDP=1.39D-02 DE=-9.39D-03 OVMax= 1.22D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -1.10157975725762 Delta-E= -0.000538335392 Rises=F Damp=F + DIIS: error= 3.05D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.10157975725762 IErMin= 5 ErrMin= 3.05D-03 + ErrMax= 3.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.58D-03 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.05D-02 + Coeff-Com: -0.218D-02 0.193D-01-0.149D+00-0.445D+00 0.158D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.212D-02 0.187D-01-0.145D+00-0.431D+00 0.156D+01 + Gap= 0.683 Goal= None Shift= 0.000 + Gap= 0.683 Goal= None Shift= 0.000 + RMSDP=1.07D-04 MaxDP=3.62D-03 DE=-5.38D-04 OVMax= 1.00D-02 + + Cycle 6 Pass 0 IDiag 1: + E= -1.10169678223952 Delta-E= -0.000117024982 Rises=F Damp=F + DIIS: error= 3.34D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.10169678223952 IErMin= 6 ErrMin= 3.34D-04 + ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 1.83D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 + Coeff-Com: 0.985D-03-0.104D-02 0.492D-03 0.679D-01-0.129D+00 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.982D-03-0.104D-02 0.490D-03 0.676D-01-0.128D+00 0.106D+01 + Gap= 0.682 Goal= None Shift= 0.000 + Gap= 0.682 Goal= None Shift= 0.000 + RMSDP=2.33D-05 MaxDP=7.90D-04 DE=-1.17D-04 OVMax= 5.49D-04 + + Cycle 7 Pass 0 IDiag 1: + E= -1.10169764308743 Delta-E= -0.000000860848 Rises=F Damp=F + DIIS: error= 2.16D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -1.10169764308743 IErMin= 7 ErrMin= 2.16D-05 + ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 3.01D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.362D-04 0.689D-04-0.427D-03-0.113D-01 0.279D-01-0.213D+00 + Coeff-Com: 0.120D+01 + Coeff: -0.362D-04 0.689D-04-0.427D-03-0.113D-01 0.279D-01-0.213D+00 + Coeff: 0.120D+01 + Gap= 0.682 Goal= None Shift= 0.000 + Gap= 0.682 Goal= None Shift= 0.000 + RMSDP=3.66D-06 MaxDP=1.21D-04 DE=-8.61D-07 OVMax= 8.42D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -1.10169333530621 Delta-E= 0.000004307781 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.10169333530621 IErMin= 1 ErrMin= 1.88D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 1.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.682 Goal= None Shift= 0.000 + Gap= 0.682 Goal= None Shift= 0.000 + RMSDP=3.66D-06 MaxDP=1.21D-04 DE= 4.31D-06 OVMax= 7.94D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -1.10169333605997 Delta-E= -0.000000000754 Rises=F Damp=F + DIIS: error= 6.09D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.10169333605997 IErMin= 2 ErrMin= 6.09D-07 + ErrMax= 6.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 1.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.294D-01 0.103D+01 + Coeff: -0.294D-01 0.103D+01 + Gap= 0.682 Goal= None Shift= 0.000 + Gap= 0.682 Goal= None Shift= 0.000 + RMSDP=1.45D-07 MaxDP=1.99D-06 DE=-7.54D-10 OVMax= 5.70D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -1.10169333606162 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.36D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.10169333606162 IErMin= 3 ErrMin= 2.36D-08 + ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-14 BMatP= 1.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.216D-03-0.113D-01 0.101D+01 + Coeff: -0.216D-03-0.113D-01 0.101D+01 + Gap= 0.682 Goal= None Shift= 0.000 + Gap= 0.682 Goal= None Shift= 0.000 + RMSDP=3.68D-09 MaxDP=6.69D-08 DE=-1.65D-12 OVMax= 4.44D-08 + + SCF Done: E(UBHandHLYP) = -1.10169333606 A.U. after 10 cycles + NFock= 10 Conv=0.37D-08 -V/T= 1.7534 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.462387282779D+00 PE=-4.342505188712D+00 EE= 7.200701526921D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:36:14 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 0.12753973D+03 + + + **** Warning!!: The largest beta MO coefficient is 0.12753973D+03 + + Leave Link 801 at Mon Jan 11 09:36:15 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11900712. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 2 was old state 3 + New state 3 was old state 2 + New state 5 was old state 8 + New state 8 was old state 5 + Excitation Energies [eV] at current iteration: + Root 1 : 13.714348032202330 + Root 2 : 14.853091418196220 + Root 3 : 15.207725221979460 + Root 4 : 16.818203066779360 + Root 5 : 19.069162175059010 + Root 6 : 19.069162175060700 + Root 7 : 21.857133386919110 + Root 8 : 21.857133386921840 + Root 9 : 22.181548878488570 + Root 10 : 25.134853086163940 + Root 11 : 28.870423162150320 + Root 12 : 29.223467569157700 + Root 13 : 29.223467569160470 + Root 14 : 29.827756077571230 + Root 15 : 29.827756077572620 + Root 16 : 30.014951204240620 + Root 17 : 33.339221051301710 + Root 18 : 36.311995323767140 + Root 19 : 37.605098887278920 + Root 20 : 38.281546200791980 + Root 21 : 46.097038443216650 + Root 22 : 49.303103262010170 + Root 23 : 49.885133915115080 + Root 24 : 49.885133915127770 + Root 25 : 53.480766223411510 + Root 26 : 53.480766223420230 + Root 27 : 56.866488795759640 + Root 28 : 56.866489219667440 + Root 29 : 58.744232861019190 + Root 30 : 58.744233142881480 + Root 31 : 62.966581190495130 + Root 32 : 64.964083533349130 + Root 33 : 64.964083533356930 + Root 34 : 65.252540045006160 + Root 35 : 66.486193132167320 + Root 36 : 66.486193132172270 + Root 37 : 73.487244838608550 + Root 38 : 73.487245725744200 + Root 39 : 74.550573212399510 + Root 40 : 74.550574925257140 + Iteration 2 Dimension 60 NMult 40 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 not converged, maximum delta is 0.012999672815301 + Root 2 not converged, maximum delta is 0.019100365583758 + Root 3 not converged, maximum delta is 0.007533565158528 + Root 4 not converged, maximum delta is 0.013067007833098 + Root 5 not converged, maximum delta is 0.013485340520215 + Root 6 not converged, maximum delta is 0.013485340520236 + Root 7 not converged, maximum delta is 0.456656548443185 + Root 8 not converged, maximum delta is 0.456656548443151 + Root 9 not converged, maximum delta is 0.020768253701507 + Root 10 not converged, maximum delta is 0.014386634852251 + Excitation Energies [eV] at current iteration: + Root 1 : 13.698659405347710 Change is -0.015688626854621 + Root 2 : 14.821423905689600 Change is -0.031667512506623 + Root 3 : 15.201951956495480 Change is -0.005773265483983 + Root 4 : 16.800149657888240 Change is -0.018053408891120 + Root 5 : 19.057096058654770 Change is -0.012066116404241 + Root 6 : 19.057096058656610 Change is -0.012066116404084 + Root 7 : 21.844807691418090 Change is -0.012325695501021 + Root 8 : 21.844807691418430 Change is -0.012325695503408 + Root 9 : 22.143235431905120 Change is -0.038313446583454 + Root 10 : 25.113126145118700 Change is -0.021726941045245 + Iteration 3 Dimension 80 NMult 60 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + DSYEVD-2 returned Info= 161 IAlg= 4 N= 80 NDim= 80 NE2= 303584 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.134759843327846 + Root 6 not converged, maximum delta is 0.134759843327858 + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.479190248898478 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.479190248898509 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 13.698648622577580 Change is -0.000010782770130 + Root 2 : 14.821362912220020 Change is -0.000060993469575 + Root 3 : 15.201951316457730 Change is -0.000000640037749 + Root 4 : 16.800107646676530 Change is -0.000042011211719 + Root 5 : 19.057078896056440 Change is -0.000017162598335 + Root 6 : 19.057078896058060 Change is -0.000017162598553 + Root 7 : 21.844786394591220 Change is -0.000021296827209 + Root 8 : 21.844786394593910 Change is -0.000021296824179 + Root 9 : 22.143194300928640 Change is -0.000041130976482 + Root 10 : 25.113120986742100 Change is -0.000005158376594 + Iteration 4 Dimension 82 NMult 80 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.280920058960322 + Root 6 not converged, maximum delta is 0.280920058960364 + Root 7 not converged, maximum delta is 0.046275398572970 + Root 8 not converged, maximum delta is 0.046275398572963 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 13.698648622577540 Change is -0.000000000000039 + Root 2 : 14.821362912219580 Change is -0.000000000000444 + Root 3 : 15.201951316457040 Change is -0.000000000000692 + Root 4 : 16.800107646676660 Change is 0.000000000000133 + Root 5 : 19.057078895634850 Change is -0.000000000421587 + Root 6 : 19.057078895635170 Change is -0.000000000422892 + Root 7 : 21.844786394591260 Change is 0.000000000000042 + Root 8 : 21.844786394594000 Change is 0.000000000000085 + Root 9 : 22.143194300928220 Change is -0.000000000000417 + Root 10 : 25.113120986741260 Change is -0.000000000000846 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.8973 0.8052 0.2999 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.7793 0.6747 0.0000 1.0625 0.5687 + 8 0.6747 -0.7793 0.0000 1.0625 0.5687 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.6692 0.4478 0.2755 + 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 -0.4986 0.2486 0.2967 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 -0.5838 -0.5055 0.0000 0.5964 0.4953 + 8 -0.5055 0.5838 0.0000 0.5964 0.4953 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.6202 0.3847 0.2779 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 0.2388 -0.2758 0.0000 + 8 -0.2758 -0.2388 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.4711 0.0000 0.0000 0.0000 + 4 -0.6452 -0.6452 -0.5919 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 -0.2758 -0.2388 + 8 0.0000 0.0000 0.0000 0.0000 -0.2388 0.2758 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.5860 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 -131.6058 131.6058 0.0000 0.0000 + 8 131.6058 -131.6058 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.4474 0.4474 0.2983 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 -0.4550 -0.3411 0.0000 0.7960 0.5307 + 8 -0.3411 -0.4550 0.0000 0.7960 0.5307 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.4150 0.4150 0.2767 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 13.6986 eV 90.51 nm f=0.0000 =2.000 + 1A -> 2A -0.68194 + 1A -> 6A -0.18516 + 1B -> 2B 0.68194 + 1B -> 6B 0.18516 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.598277240327 + 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 14.8214 eV 83.65 nm f=0.0000 =2.000 + 1A -> 3A -0.70175 + 1B -> 3B 0.70175 + + Excited state symmetry could not be determined. + Excited State 3: 1.000-?Sym 15.2020 eV 81.56 nm f=0.2999 =0.000 + 1A -> 2A 0.70719 + 1B -> 2B 0.70719 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 16.8001 eV 73.80 nm f=0.0000 =0.000 + 1A -> 3A 0.70756 + 1B -> 3B 0.70756 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 19.0571 eV 65.06 nm f=0.0000 =2.000 + 1A -> 4A 0.67046 + 1A -> 5A 0.21884 + 1B -> 4B 0.54495 + 1B -> 5B -0.44771 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 19.0571 eV 65.06 nm f=0.0000 =2.000 + 1A -> 4A -0.21884 + 1A -> 5A 0.67046 + 1B -> 4B -0.44771 + 1B -> 5B -0.54495 + + Excited state symmetry could not be determined. + Excited State 7: 1.000-?Sym 21.8448 eV 56.76 nm f=0.5687 =0.000 + 1A -> 4A 0.17769 + 1A -> 5A 0.68491 + 1B -> 5B 0.70263 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 21.8448 eV 56.76 nm f=0.5687 =0.000 + 1A -> 4A -0.68491 + 1A -> 5A 0.17769 + 1B -> 4B 0.70263 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 22.1432 eV 55.99 nm f=0.0000 =2.000 + 1A -> 2A -0.18797 + 1A -> 6A 0.67565 + 1B -> 2B 0.18797 + 1B -> 6B -0.67565 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 25.1131 eV 49.37 nm f=0.2755 =0.000 + 1A -> 6A 0.70768 + 1B -> 6B 0.70768 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:36:25 2021, MaxMem= 33554432 cpu: 9.7 + (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 -- -0.57174 + Alpha virt. eigenvalues -- 0.11038 0.14317 0.38140 0.38140 0.47370 + Alpha virt. eigenvalues -- 0.69504 0.70222 0.70222 0.89500 0.99280 + Alpha virt. eigenvalues -- 1.39592 1.57524 1.57524 1.84954 1.84954 + Alpha virt. eigenvalues -- 2.02019 2.08933 2.08933 2.42333 2.42333 + Alpha virt. eigenvalues -- 2.47988 2.47988 2.65543 2.67627 3.12851 + Alpha virt. eigenvalues -- 3.62655 3.70433 3.70433 4.00543 4.00543 + Alpha virt. eigenvalues -- 4.92944 5.45547 5.56837 5.56837 5.59786 + Alpha virt. eigenvalues -- 5.59786 6.68025 6.68025 6.68204 6.68204 + Alpha virt. eigenvalues -- 6.77441 6.92303 6.92303 6.98548 6.98548 + Alpha virt. eigenvalues -- 7.05982 7.26688 7.26688 7.65506 7.65507 + Alpha virt. eigenvalues -- 8.62963 8.72966 8.91500 8.91500 9.42640 + Alpha virt. eigenvalues -- 9.91369 9.91369 10.51675 10.51675 11.05811 + Alpha virt. eigenvalues -- 11.12910 11.12912 13.33630 13.56511 14.94192 + Alpha virt. eigenvalues -- 14.94192 18.08758 27.19576 34.03297 + Beta occ. eigenvalues -- -0.57174 + Beta virt. eigenvalues -- 0.11038 0.14317 0.38140 0.38140 0.47370 + Beta virt. eigenvalues -- 0.69504 0.70222 0.70222 0.89500 0.99280 + Beta virt. eigenvalues -- 1.39592 1.57524 1.57524 1.84954 1.84954 + Beta virt. eigenvalues -- 2.02019 2.08933 2.08933 2.42333 2.42333 + Beta virt. eigenvalues -- 2.47988 2.47988 2.65543 2.67627 3.12851 + Beta virt. eigenvalues -- 3.62655 3.70433 3.70433 4.00543 4.00543 + Beta virt. eigenvalues -- 4.92944 5.45547 5.56837 5.56837 5.59786 + Beta virt. eigenvalues -- 5.59786 6.68025 6.68025 6.68204 6.68204 + Beta virt. eigenvalues -- 6.77441 6.92303 6.92303 6.98548 6.98548 + Beta virt. eigenvalues -- 7.05982 7.26688 7.26688 7.65506 7.65507 + Beta virt. eigenvalues -- 8.62963 8.72966 8.91500 8.91500 9.42640 + Beta virt. eigenvalues -- 9.91369 9.91369 10.51675 10.51675 11.05811 + Beta virt. eigenvalues -- 11.12910 11.12912 13.33630 13.56511 14.94192 + Beta virt. eigenvalues -- 14.94192 18.08758 27.19576 34.03297 + Alpha Molecular Orbital Coefficients: + 1 2 3 4 5 + O V V V V + Eigenvalues -- -0.57174 0.11038 0.14317 0.38140 0.38140 + 1 1 H 1S 0.09277 0.02366 0.01204 0.00000 0.00000 + 2 2S 0.20682 -0.23936 0.04586 0.00000 0.00000 + 3 3S 0.23356 -3.51537 1.27101 0.00000 0.00000 + 4 4S 0.06929 4.24799 -1.03334 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.18662 -0.37687 + 6 5PY 0.00000 0.00000 0.00000 -0.37687 -0.18662 + 7 5PZ 0.01362 -0.04545 -0.03509 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.66839 1.34980 + 9 6PY 0.00000 0.00000 0.00000 1.34980 0.66839 + 10 6PZ -0.01376 -0.10810 0.08814 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.34737 -0.70151 + 12 7PY 0.00000 0.00000 0.00000 -0.70151 -0.34737 + 13 7PZ 0.00728 -0.71012 -0.14610 0.00000 0.00000 + 14 8XX 0.00071 0.01691 -0.01763 0.00000 0.00000 + 15 8YY 0.00071 0.01691 -0.01763 0.00000 0.00000 + 16 8ZZ 0.00361 -0.00850 -0.04401 0.00000 0.00000 + 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8XZ 0.00000 0.00000 0.00000 -0.00041 0.00083 + 19 8YZ 0.00000 0.00000 0.00000 0.00083 0.00041 + 20 9XX 0.00168 0.11650 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V 3.128510 3.955297 + 27 V 3.626552 3.936623 + 28 V 3.704329 3.995987 + 29 V 3.704329 3.995987 + 30 V 4.005429 4.552617 + 31 V 4.005429 4.552617 + 32 V 4.929438 5.496303 + 33 V 5.455468 5.867076 + 34 V 5.568368 5.982495 + 35 V 5.568368 5.982495 + 36 V 5.597862 6.055914 + 37 V 5.597862 6.055914 + 38 V 6.680254 7.212155 + 39 V 6.680254 7.212156 + 40 V 6.682041 7.073519 + 41 V 6.682041 7.073518 + 42 V 6.774413 7.883373 + 43 V 6.923026 7.292898 + 44 V 6.923026 7.292898 + 45 V 6.985481 7.444505 + 46 V 6.985481 7.444505 + 47 V 7.059821 7.889892 + 48 V 7.266880 7.652338 + 49 V 7.266880 7.652338 + 50 V 7.655058 8.306885 + 51 V 7.655065 8.306885 + 52 V 8.629633 9.919399 + 53 V 8.729660 9.343198 + 54 V 8.915000 9.882640 + 55 V 8.915000 9.882640 + 56 V 9.426403 10.232632 + 57 V 9.913693 10.674335 + 58 V 9.913693 10.674335 + 59 V 10.516745 11.321391 + 60 V 10.516745 11.321391 + 61 V 11.058115 11.861484 + 62 V 11.129104 11.847037 + 63 V 11.129119 11.847037 + 64 V 13.336304 14.931852 + 65 V 13.565109 14.947365 + 66 V 14.941915 15.944343 + 67 V 14.941915 15.944343 + 68 V 18.087582 19.302724 + 69 V 27.195758 31.089449 + 70 V 34.032972 38.949153 + Orbital energies and kinetic energies (beta): + 1 2 + 1 O -0.571744 0.731194 + 2 V 0.110376 0.216328 + 3 V 0.143169 0.324424 + 4 V 0.381404 0.575935 + 5 V 0.381404 0.575935 + 6 V 0.473696 0.748600 + 7 V 0.695039 0.872463 + 8 V 0.702215 0.820860 + 9 V 0.702215 0.820860 + 10 V 0.894997 1.280066 + 11 V 0.992799 1.127095 + 12 V 1.395921 1.894062 + 13 V 1.575236 1.942062 + 14 V 1.575236 1.942062 + 15 V 1.849545 2.110419 + 16 V 1.849545 2.110419 + 17 V 2.020194 2.371988 + 18 V 2.089334 2.327786 + 19 V 2.089334 2.327786 + 20 V 2.423328 2.617762 + 21 V 2.423328 2.617762 + 22 V 2.479875 2.702666 + 23 V 2.479875 2.702666 + 24 V 2.655428 2.841269 + 25 V 2.676275 3.314241 + 26 V 3.128510 3.955297 + 27 V 3.626552 3.936623 + 28 V 3.704329 3.995987 + 29 V 3.704329 3.995987 + 30 V 4.005429 4.552617 + 31 V 4.005429 4.552617 + 32 V 4.929438 5.496303 + 33 V 5.455468 5.867076 + 34 V 5.568368 5.982495 + 35 V 5.568368 5.982495 + 36 V 5.597862 6.055914 + 37 V 5.597862 6.055914 + 38 V 6.680254 7.212155 + 39 V 6.680254 7.212156 + 40 V 6.682041 7.073519 + 41 V 6.682041 7.073518 + 42 V 6.774413 7.883373 + 43 V 6.923026 7.292898 + 44 V 6.923026 7.292898 + 45 V 6.985481 7.444505 + 46 V 6.985481 7.444505 + 47 V 7.059821 7.889892 + 48 V 7.266880 7.652338 + 49 V 7.266880 7.652338 + 50 V 7.655058 8.306885 + 51 V 7.655065 8.306885 + 52 V 8.629633 9.919399 + 53 V 8.729660 9.343198 + 54 V 8.915000 9.882640 + 55 V 8.915000 9.882640 + 56 V 9.426403 10.232632 + 57 V 9.913693 10.674335 + 58 V 9.913693 10.674335 + 59 V 10.516745 11.321391 + 60 V 10.516745 11.321391 + 61 V 11.058115 11.861484 + 62 V 11.129104 11.847037 + 63 V 11.129119 11.847037 + 64 V 13.336304 14.931852 + 65 V 13.565109 14.947365 + 66 V 14.941915 15.944343 + 67 V 14.941915 15.944343 + 68 V 18.087582 19.302724 + 69 V 27.195758 31.089449 + 70 V 34.032972 38.949153 + Total kinetic energy from orbitals= 1.462387282779D+00 + Leave Link 601 at Mon Jan 11 09:36:25 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 1 1.039349 + Leave Link 108 at Mon Jan 11 09:36:25 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 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 Mon Jan 11 09:36:25 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.9621403793 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:36:25 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 Mon Jan 11 09:36:26 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:36:26 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:36:26 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.16975620431149 + Leave Link 401 at Mon Jan 11 09:36:26 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=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.13257805153080 + DIIS: error= 1.10D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.13257805153080 IErMin= 1 ErrMin= 1.10D-02 + ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-03 BMatP= 5.08D-03 + IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=4.92D-04 MaxDP=7.58D-03 OVMax= 0.00D+00 + + Cycle 2 Pass 0 IDiag 1: + E= -1.12115195075516 Delta-E= 0.011426100776 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 3.41D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -1.13257805153080 IErMin= 1 ErrMin= 1.10D-02 + ErrMax= 3.41D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.63D-02 BMatP= 5.08D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D+01-0.358D+00 + Coeff: 0.136D+01-0.358D+00 + Gap= 0.668 Goal= None Shift= 0.000 + Gap= 0.668 Goal= None Shift= 0.000 + RMSDP=2.39D-03 MaxDP=6.26D-02 DE= 1.14D-02 OVMax= 7.12D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -1.13330441393223 Delta-E= -0.012152463177 Rises=F Damp=F + DIIS: error= 5.16D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.13330441393223 IErMin= 3 ErrMin= 5.16D-04 + ErrMax= 5.16D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.58D-06 BMatP= 5.08D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.679D-01 0.106D-01 0.106D+01 + Coeff: -0.679D-01 0.106D-01 0.106D+01 + Gap= 0.661 Goal= None Shift= 0.000 + Gap= 0.661 Goal= None Shift= 0.000 + RMSDP=1.87D-05 MaxDP=2.41D-04 DE=-1.22D-02 OVMax= 4.42D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -1.13330553606714 Delta-E= -0.000001122135 Rises=F Damp=F + DIIS: error= 2.11D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.13330553606714 IErMin= 4 ErrMin= 2.11D-05 + ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-08 BMatP= 9.58D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.466D-02-0.857D-03-0.801D-01 0.108D+01 + Coeff: 0.466D-02-0.857D-03-0.801D-01 0.108D+01 + Gap= 0.661 Goal= None Shift= 0.000 + Gap= 0.661 Goal= None Shift= 0.000 + RMSDP=8.84D-07 MaxDP=1.27D-05 DE=-1.12D-06 OVMax= 3.40D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -1.13330412280241 Delta-E= 0.000001413265 Rises=F Damp=F + DIIS: error= 7.08D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.13330412280241 IErMin= 1 ErrMin= 7.08D-06 + ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-09 BMatP= 2.00D-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=8.84D-07 MaxDP=1.27D-05 DE= 1.41D-06 OVMax= 4.64D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -1.13330412299418 Delta-E= -0.000000000192 Rises=F Damp=F + DIIS: error= 2.81D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.13330412299418 IErMin= 2 ErrMin= 2.81D-07 + ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.96D-12 BMatP= 2.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.432D-01 0.104D+01 + Coeff: -0.432D-01 0.104D+01 + Gap= 0.661 Goal= None Shift= 0.000 + Gap= 0.661 Goal= None Shift= 0.000 + RMSDP=6.61D-08 MaxDP=9.32D-07 DE=-1.92D-10 OVMax= 5.28D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -1.13330412299503 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.45D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.13330412299503 IErMin= 3 ErrMin= 2.45D-08 + ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.97D-14 BMatP= 4.96D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-02-0.417D-02 0.101D+01 + Coeff: -0.145D-02-0.417D-02 0.101D+01 + Gap= 0.661 Goal= None Shift= 0.000 + Gap= 0.661 Goal= None Shift= 0.000 + RMSDP=1.49D-09 MaxDP=2.43D-08 DE=-8.48D-13 OVMax= 3.61D-08 + + SCF Done: E(UBHandHLYP) = -1.13330412300 A.U. after 7 cycles + NFock= 7 Conv=0.15D-08 -V/T= 1.8218 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.379080751325D+00 PE=-4.171638370660D+00 EE= 6.971131170851D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:36:27 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 0.11483966D+03 + + + **** Warning!!: The largest beta MO coefficient is 0.11483966D+03 + + Leave Link 801 at Mon Jan 11 09:36:27 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + Excitation Energies [eV] at current iteration: + Root 1 : 12.949940559110240 + Root 2 : 14.485877754531140 + Root 3 : 14.687489313078250 + Root 4 : 16.498622382426750 + Root 5 : 18.536417258824630 + Root 6 : 18.536417258834020 + Root 7 : 21.358353857505890 + Root 8 : 21.358353857512440 + Root 9 : 21.488312915734750 + Root 10 : 24.749875854129740 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001429428938270 + Root 2 not converged, maximum delta is 0.007882625572619 + Root 3 not converged, maximum delta is 0.005771314314376 + Root 4 not converged, maximum delta is 0.012213464218385 + Root 5 not converged, maximum delta is 0.124439419684782 + Root 6 not converged, maximum delta is 0.124439419684740 + Root 7 not converged, maximum delta is 0.154530993417122 + Root 8 not converged, maximum delta is 0.154530993417061 + Root 9 not converged, maximum delta is 0.024490347110954 + Root 10 not converged, maximum delta is 0.038961931780753 + Excitation Energies [eV] at current iteration: + Root 1 : 12.948593494483210 Change is -0.001347064627028 + Root 2 : 14.454795692829790 Change is -0.031082061701353 + Root 3 : 14.680243392327950 Change is -0.007245920750299 + Root 4 : 16.437245650708170 Change is -0.061376731718577 + Root 5 : 18.535814127486590 Change is -0.000603131338044 + Root 6 : 18.535814127494920 Change is -0.000603131339104 + Root 7 : 21.357231513497440 Change is -0.001122344008456 + Root 8 : 21.357231513503350 Change is -0.001122344009084 + Root 9 : 21.373828148628780 Change is -0.114484767105966 + Root 10 : 24.508100060691060 Change is -0.241775793438683 + Iteration 3 Dimension 60 NMult 40 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 not converged, maximum delta is 0.002231671458969 + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001944434686885 + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.494180169986830 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.494180169987066 + Root 7 not converged, maximum delta is 0.457119884121079 + Root 8 not converged, maximum delta is 0.457119884120833 + Root 9 not converged, maximum delta is 0.001214666838556 + Root 10 not converged, maximum delta is 0.003777622443982 + Excitation Energies [eV] at current iteration: + Root 1 : 12.948592765723220 Change is -0.000000728759984 + Root 2 : 14.454574040359160 Change is -0.000221652470632 + Root 3 : 14.680238907466460 Change is -0.000004484861487 + Root 4 : 16.437038251940750 Change is -0.000207398767415 + Root 5 : 18.535813481974860 Change is -0.000000645520059 + Root 6 : 18.535813481976700 Change is -0.000000645509890 + Root 7 : 21.357230368138150 Change is -0.000001145359286 + Root 8 : 21.357230368142370 Change is -0.000001145360978 + Root 9 : 21.373520752188310 Change is -0.000307396440472 + Root 10 : 24.507480558605760 Change is -0.000619502085294 + Iteration 4 Dimension 68 NMult 60 NNew 8 + CISAX will form 8 AO SS matrices at one time. + NMat= 8 NSing= 8 JSym2X= 0. + DSYEVD-2 returned Info= 137 IAlg= 4 N= 68 NDim= 68 NE2= 357157 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.273612531669648 + Root 6 not converged, maximum delta is 0.273612531669850 + Root 7 not converged, maximum delta is 0.108584206353012 + Root 8 not converged, maximum delta is 0.108584206352810 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 12.948592765559270 Change is -0.000000000163960 + Root 2 : 14.454571921096170 Change is -0.000002119262985 + Root 3 : 14.680238906896800 Change is -0.000000000569662 + Root 4 : 16.437036824893400 Change is -0.000001427047354 + Root 5 : 18.535813481309330 Change is -0.000000000665530 + Root 6 : 18.535813481317870 Change is -0.000000000658823 + Root 7 : 21.357230368068840 Change is -0.000000000069309 + Root 8 : 21.357230368075030 Change is -0.000000000067349 + Root 9 : 21.373520729810390 Change is -0.000000022377921 + Root 10 : 24.507480514126660 Change is -0.000000044479100 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.004 Y2= 0.004 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.003 Y2= 0.003 X2-Y2-1=-8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 0.9490 0.9006 0.3239 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.7830 0.7092 0.0000 1.1160 0.5839 + 8 0.7092 -0.7830 0.0000 1.1160 0.5839 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.6737 0.4539 0.2725 + 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 -0.5092 0.2592 0.3204 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 -0.5705 -0.5168 0.0000 0.5925 0.5033 + 8 -0.5168 0.5705 0.0000 0.5925 0.5033 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.6094 0.3714 0.2749 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 0.2685 -0.2965 0.0000 + 8 -0.2965 -0.2685 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.5292 0.0000 0.0000 0.0000 + 4 -0.6617 -0.6617 -0.6048 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 -0.2965 -0.2685 + 8 0.0000 0.0000 0.0000 0.0000 -0.2685 0.2965 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.6334 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 -148.6904 148.6904 0.0000 0.0000 + 8 148.6904 -148.6904 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.4832 0.4832 0.3221 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 -0.4467 -0.3665 0.0000 0.8132 0.5421 + 8 -0.3665 -0.4467 0.0000 0.8132 0.5421 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.4106 0.4106 0.2737 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 12.9486 eV 95.75 nm f=0.0000 =2.000 + 1A -> 2A -0.67937 + 1A -> 6A -0.19550 + 1B -> 2B 0.67937 + 1B -> 6B 0.19550 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.657452074016 + 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 14.4546 eV 85.78 nm f=0.0000 =2.000 + 1A -> 3A -0.70204 + 1B -> 3B 0.70204 + + Excited state symmetry could not be determined. + Excited State 3: 1.000-?Sym 14.6802 eV 84.46 nm f=0.3239 =0.000 + 1A -> 2A 0.70742 + 1B -> 2B 0.70742 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 16.4370 eV 75.43 nm f=0.0000 =0.000 + 1A -> 3A 0.70758 + 1B -> 3B 0.70758 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 18.5358 eV 66.89 nm f=0.0000 =2.000 + 1A -> 4A 0.54084 + 1A -> 5A 0.45288 + 1B -> 5B -0.70506 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 18.5358 eV 66.89 nm f=0.0000 =2.000 + 1A -> 4A 0.45288 + 1A -> 5A -0.54084 + 1B -> 4B 0.70506 + + Excited state symmetry could not be determined. + Excited State 7: 1.000-?Sym 21.3572 eV 58.05 nm f=0.5839 =0.000 + 1A -> 4A 0.48768 + 1A -> 5A 0.51273 + 1B -> 5B 0.70526 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 21.3572 eV 58.05 nm f=0.5839 =0.000 + 1A -> 4A -0.51273 + 1A -> 5A 0.48768 + 1B -> 4B 0.70526 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 21.3735 eV 58.01 nm f=0.0000 =2.000 + 1A -> 2A -0.19768 + 1A -> 6A 0.67354 + 1B -> 2B 0.19768 + 1B -> 6B -0.67354 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 24.5075 eV 50.59 nm f=0.2725 =0.000 + 1A -> 6A 0.70798 + 1B -> 6B 0.70798 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:36:36 2021, MaxMem= 33554432 cpu: 8.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 2 1.133836 + Leave Link 108 at Mon Jan 11 09:36:36 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 0.600000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.600000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 2785.8616682 2785.8616682 + Leave Link 202 at Mon Jan 11 09:36:36 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.8819620143 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:36:37 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= 1.19D-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 Mon Jan 11 09:36:37 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:36:37 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:36:37 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.18340119273254 + Leave Link 401 at Mon Jan 11 09:36:37 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=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.15241991795999 + DIIS: error= 9.74D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.15241991795999 IErMin= 1 ErrMin= 9.74D-03 + ErrMax= 9.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-03 BMatP= 4.16D-03 + IDIUse=3 WtCom= 9.03D-01 WtEn= 9.74D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 3.786 Goal= None Shift= 0.000 + Gap= 3.786 Goal= None Shift= 0.000 + GapD= 3.786 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.80D-04 MaxDP=2.91D-03 OVMax= 1.57D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.15305461262497 Delta-E= -0.000634694665 Rises=F Damp=F + DIIS: error= 8.44D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.15305461262497 IErMin= 2 ErrMin= 8.44D-04 + ErrMax= 8.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 4.16D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.44D-03 + Coeff-Com: 0.157D-01 0.984D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.155D-01 0.984D+00 + Gap= 0.640 Goal= None Shift= 0.000 + Gap= 0.640 Goal= None Shift= 0.000 + RMSDP=1.25D-05 MaxDP=2.16D-04 DE=-6.35D-04 OVMax= 1.16D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.15305797776835 Delta-E= -0.000003365143 Rises=F Damp=F + DIIS: error= 6.15D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.15305797776835 IErMin= 3 ErrMin= 6.15D-05 + ErrMax= 6.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-08 BMatP= 1.39D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.403D-02-0.101D-01 0.101D+01 + Coeff: -0.403D-02-0.101D-01 0.101D+01 + Gap= 0.640 Goal= None Shift= 0.000 + Gap= 0.640 Goal= None Shift= 0.000 + RMSDP=1.44D-06 MaxDP=2.47D-05 DE=-3.37D-06 OVMax= 7.78D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.15305725196137 Delta-E= 0.000000725807 Rises=F Damp=F + DIIS: error= 6.04D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.15305725196137 IErMin= 1 ErrMin= 6.04D-06 + ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 2.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.640 Goal= None Shift= 0.000 + Gap= 0.640 Goal= None Shift= 0.000 + RMSDP=1.44D-06 MaxDP=2.47D-05 DE= 7.26D-07 OVMax= 5.63D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.15305725213489 Delta-E= -0.000000000174 Rises=F Damp=F + DIIS: error= 3.63D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.15305725213489 IErMin= 2 ErrMin= 3.63D-07 + ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-12 BMatP= 2.00D-09 + 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= 0.640 Goal= None Shift= 0.000 + Gap= 0.640 Goal= None Shift= 0.000 + RMSDP=3.53D-08 MaxDP=4.74D-07 DE=-1.74D-10 OVMax= 7.76D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.15305725213675 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.52D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.15305725213675 IErMin= 3 ErrMin= 3.52D-08 + ErrMax= 3.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-14 BMatP= 7.05D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.350D-02-0.113D+00 0.111D+01 + Coeff: 0.350D-02-0.113D+00 0.111D+01 + Gap= 0.640 Goal= None Shift= 0.000 + Gap= 0.640 Goal= None Shift= 0.000 + RMSDP=2.20D-09 MaxDP=3.38D-08 DE=-1.86D-12 OVMax= 8.27D-08 + + SCF Done: E(UBHandHLYP) = -1.15305725214 A.U. after 6 cycles + NFock= 6 Conv=0.22D-08 -V/T= 1.8834 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.305271482560D+00 PE=-4.015801903896D+00 EE= 6.755111548827D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:36:39 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 0.93256562D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.93256562D+02 + + Leave Link 801 at Mon Jan 11 09:36:39 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 : 12.198840382986740 + Root 2 : 14.137663169693170 + Root 3 : 14.182047936368730 + Root 4 : 16.140665704009360 + Root 5 : 18.054728418810170 + Root 6 : 18.054728418823760 + Root 7 : 20.618914974418780 + Root 8 : 20.903066132713870 + Root 9 : 20.903066132727520 + Root 10 : 23.908977201611180 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001682697784090 + Root 2 not converged, maximum delta is 0.005868727836523 + Root 3 not converged, maximum delta is 0.003259524779407 + Root 4 not converged, maximum delta is 0.009156197272397 + Root 5 not converged, maximum delta is 0.004142685674684 + Root 6 not converged, maximum delta is 0.004142685674680 + Root 7 not converged, maximum delta is 0.025249798746973 + Root 8 not converged, maximum delta is 0.005124868181527 + Root 9 not converged, maximum delta is 0.005124868181545 + Root 10 not converged, maximum delta is 0.024554450943058 + Excitation Energies [eV] at current iteration: + Root 1 : 12.197319942170000 Change is -0.001520440816747 + Root 2 : 14.118114339115420 Change is -0.019548830577751 + Root 3 : 14.178738546619250 Change is -0.003309389749489 + Root 4 : 16.103301544539140 Change is -0.037364159470226 + Root 5 : 18.054357556200980 Change is -0.000370862609195 + Root 6 : 18.054357556214680 Change is -0.000370862609080 + Root 7 : 20.587127385747200 Change is -0.031787588671575 + Root 8 : 20.902576640875680 Change is -0.000489491838195 + Root 9 : 20.902576640889390 Change is -0.000489491838128 + Root 10 : 23.824853584215850 Change is -0.084123617395333 + Iteration 3 Dimension 60 NMult 40 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 not converged, maximum delta is 0.001643769398945 + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001369702613726 + Root 5 not converged, maximum delta is 0.204243406319608 + Root 6 not converged, maximum delta is 0.204243406319472 + Root 7 not converged, maximum delta is 0.001039878678179 + Root 8 not converged, maximum delta is 0.111474001017779 + Root 9 not converged, maximum delta is 0.111474001017768 + Root 10 not converged, maximum delta is 0.002410528609385 + Excitation Energies [eV] at current iteration: + Root 1 : 12.197319245817260 Change is -0.000000696352739 + Root 2 : 14.117966759857070 Change is -0.000147579258347 + Root 3 : 14.178735513910170 Change is -0.000003032709076 + Root 4 : 16.103183985936570 Change is -0.000117558602572 + Root 5 : 18.054357174571110 Change is -0.000000381629863 + Root 6 : 18.054357174582370 Change is -0.000000381632310 + Root 7 : 20.586922745703020 Change is -0.000204640044183 + Root 8 : 20.902575009026140 Change is -0.000001631849539 + Root 9 : 20.902575009038780 Change is -0.000001631850608 + Root 10 : 23.824422621865340 Change is -0.000430962350508 + Iteration 4 Dimension 70 NMult 60 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.195521202504224 + Root 6 not converged, maximum delta is 0.195521202504110 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.115095961202292 + Root 9 not converged, maximum delta is 0.115095961202446 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 12.197319245603730 Change is -0.000000000213528 + Root 2 : 14.117965483295900 Change is -0.000001276561169 + Root 3 : 14.178735513796370 Change is -0.000000000113795 + Root 4 : 16.103183193505050 Change is -0.000000792431523 + Root 5 : 18.054357173786740 Change is -0.000000000784373 + Root 6 : 18.054357173792430 Change is -0.000000000789940 + Root 7 : 20.586922734731380 Change is -0.000000010971637 + Root 8 : 20.902575006533300 Change is -0.000000002492842 + Root 9 : 20.902575006547070 Change is -0.000000002491703 + Root 10 : 23.824422593791920 Change is -0.000000028073424 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.005 Y2= 0.005 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.0007 1.0013 0.3478 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 1.0583 0.2199 0.0000 1.1683 0.5983 + 9 0.2199 -1.0583 0.0000 1.1683 0.5983 + 10 0.0000 0.0000 0.6734 0.4534 0.2647 + 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 -0.5184 0.2687 0.3438 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.7507 -0.1560 0.0000 0.5879 0.5102 + 9 -0.1560 0.7507 0.0000 0.5879 0.5102 + 10 0.0000 0.0000 -0.5923 0.3509 0.2672 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 0.0885 -0.4256 0.0000 + 9 -0.4256 -0.0885 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.5877 0.0000 0.0000 0.0000 + 4 -0.6781 -0.6781 -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 -0.4256 -0.0885 + 9 0.0000 0.0000 0.0000 0.0000 -0.0885 0.4256 + 10 0.0000 0.0000 -0.6716 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 -66.1964 66.1964 0.0000 0.0000 + 9 66.1964 -66.1964 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.5187 0.5187 0.3458 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.7945 -0.0343 0.0000 0.8288 0.5525 + 9 -0.0343 -0.7945 0.0000 0.8288 0.5525 + 10 0.0000 0.0000 -0.3989 0.3989 0.2659 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 12.1973 eV 101.65 nm f=0.0000 =2.000 + 1A -> 2A -0.67658 + 1A -> 6A -0.20610 + 1B -> 2B 0.67658 + 1B -> 6B 0.20610 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.704813998205 + 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 14.1180 eV 87.82 nm f=0.0000 =2.000 + 1A -> 3A -0.70231 + 1B -> 3B 0.70231 + + Excited state symmetry could not be determined. + Excited State 3: 1.000-?Sym 14.1787 eV 87.44 nm f=0.3478 =0.000 + 1A -> 2A 0.70760 + 1B -> 2B 0.70760 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 16.1032 eV 76.99 nm f=0.0000 =0.000 + 1A -> 3A 0.70761 + 1B -> 3B 0.70761 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 18.0544 eV 68.67 nm f=0.0000 =2.000 + 1A -> 5A 0.70548 + 1B -> 4B -0.69100 + 1B -> 5B -0.14256 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 18.0544 eV 68.67 nm f=0.0000 =2.000 + 1A -> 4A -0.70548 + 1B -> 4B -0.14256 + 1B -> 5B 0.69100 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 20.5869 eV 60.22 nm f=0.0000 =2.000 + 1A -> 2A -0.20778 + 1A -> 6A 0.67092 + 1B -> 2B 0.20778 + 1B -> 6B -0.67092 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 20.9026 eV 59.32 nm f=0.5983 =0.000 + 1A -> 4A 0.44748 + 1A -> 5A 0.54820 + 1B -> 4B 0.43879 + 1B -> 5B 0.55518 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 20.9026 eV 59.32 nm f=0.5983 =0.000 + 1A -> 4A 0.54820 + 1A -> 5A -0.44748 + 1B -> 4B -0.55518 + 1B -> 5B 0.43879 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 23.8244 eV 52.04 nm f=0.2647 =0.000 + 1A -> 6A 0.70821 + 1B -> 6B 0.70821 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:36:49 2021, MaxMem= 33554432 cpu: 9.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 3 1.228322 + Leave Link 108 at Mon Jan 11 09:36:49 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 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 Mon Jan 11 09:36:49 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 0.8141187824 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:36:49 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.59D-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 Mon Jan 11 09:36:49 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:36:49 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:36:49 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.18977491972860 + Leave Link 401 at Mon Jan 11 09:36:50 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=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.16382362025996 + DIIS: error= 8.72D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.16382362025996 IErMin= 1 ErrMin= 8.72D-03 + ErrMax= 8.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-03 BMatP= 3.45D-03 + IDIUse=3 WtCom= 9.13D-01 WtEn= 8.72D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 3.366 Goal= None Shift= 0.000 + Gap= 3.366 Goal= None Shift= 0.000 + GapD= 3.366 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.44D-04 MaxDP=2.42D-03 OVMax= 1.50D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.16437707491500 Delta-E= -0.000553454655 Rises=F Damp=F + DIIS: error= 7.38D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.16437707491500 IErMin= 2 ErrMin= 7.38D-04 + ErrMax= 7.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 3.45D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.38D-03 + Coeff-Com: 0.132D-01 0.987D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.131D-01 0.987D+00 + Gap= 0.619 Goal= None Shift= 0.000 + Gap= 0.619 Goal= None Shift= 0.000 + RMSDP=1.04D-05 MaxDP=1.95D-04 DE=-5.53D-04 OVMax= 1.02D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -1.16437969186009 Delta-E= -0.000002616945 Rises=F Damp=F + DIIS: error= 5.17D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.16437969186009 IErMin= 3 ErrMin= 5.17D-05 + ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 1.09D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.376D-02-0.135D-01 0.102D+01 + Coeff: -0.376D-02-0.135D-01 0.102D+01 + Gap= 0.619 Goal= None Shift= 0.000 + Gap= 0.619 Goal= None Shift= 0.000 + RMSDP=1.24D-06 MaxDP=2.05D-05 DE=-2.62D-06 OVMax= 6.99D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 4 Pass 1 IDiag 1: + E= -1.16437901910212 Delta-E= 0.000000672758 Rises=F Damp=F + DIIS: error= 1.82D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.16437901910212 IErMin= 1 ErrMin= 1.82D-05 + ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-09 BMatP= 7.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.619 Goal= None Shift= 0.000 + Gap= 0.619 Goal= None Shift= 0.000 + RMSDP=1.24D-06 MaxDP=2.05D-05 DE= 6.73D-07 OVMax= 5.50D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.16437901936246 Delta-E= -0.000000000260 Rises=F Damp=F + DIIS: error= 3.71D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.16437901936246 IErMin= 2 ErrMin= 3.71D-07 + ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-12 BMatP= 7.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.268D-01 0.103D+01 + Coeff: -0.268D-01 0.103D+01 + Gap= 0.619 Goal= None Shift= 0.000 + Gap= 0.619 Goal= None Shift= 0.000 + RMSDP=2.72D-08 MaxDP=4.05D-07 DE=-2.60D-10 OVMax= 7.20D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.16437901936412 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.75D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.16437901936412 IErMin= 3 ErrMin= 3.75D-08 + ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-14 BMatP= 8.53D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.286D-02-0.129D+00 0.113D+01 + Coeff: 0.286D-02-0.129D+00 0.113D+01 + Gap= 0.619 Goal= None Shift= 0.000 + Gap= 0.619 Goal= None Shift= 0.000 + RMSDP=2.44D-09 MaxDP=3.58D-08 DE=-1.66D-12 OVMax= 9.40D-08 + + SCF Done: E(UBHandHLYP) = -1.16437901936 A.U. after 6 cycles + NFock= 6 Conv=0.24D-08 -V/T= 1.9392 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.239752497184D+00 PE=-3.873429167175D+00 EE= 6.551788681806D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:36:51 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.99871353D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.99871353D+02 + + Leave Link 801 at Mon Jan 11 09:36:51 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 + Excitation Energies [eV] at current iteration: + Root 1 : 11.447024401290030 + Root 2 : 13.701762150198900 + Root 3 : 13.824732824844020 + Root 4 : 15.824871414537390 + Root 5 : 17.610680838371780 + Root 6 : 17.610680838375180 + Root 7 : 19.843018702073460 + Root 8 : 20.479097747768760 + Root 9 : 20.479097747776070 + Root 10 : 23.135730163765330 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 not converged, maximum delta is 0.002265250954509 + Root 2 not converged, maximum delta is 0.003975677666564 + Root 3 not converged, maximum delta is 0.004730715941028 + Root 4 not converged, maximum delta is 0.007092205631434 + Root 5 not converged, maximum delta is 0.083824502455256 + Root 6 not converged, maximum delta is 0.083824502455244 + Root 7 not converged, maximum delta is 0.012900650475276 + Root 8 not converged, maximum delta is 0.204458570535936 + Root 9 not converged, maximum delta is 0.204458570535902 + Root 10 not converged, maximum delta is 0.019113973020564 + Excitation Energies [eV] at current iteration: + Root 1 : 11.445163820702730 Change is -0.001860580587303 + Root 2 : 13.696482984803770 Change is -0.005279165395130 + Root 3 : 13.810341648617400 Change is -0.014391176226623 + Root 4 : 15.798123380836400 Change is -0.026748033700987 + Root 5 : 17.610515039125470 Change is -0.000165799246310 + Root 6 : 17.610515039128810 Change is -0.000165799246368 + Root 7 : 19.805504596159910 Change is -0.037514105913544 + Root 8 : 20.478902108231950 Change is -0.000195639536809 + Root 9 : 20.478902108237740 Change is -0.000195639538335 + Root 10 : 23.085738018646810 Change is -0.049992145118521 + Iteration 3 Dimension 60 NMult 40 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001409112251044 + Root 4 not converged, maximum delta is 0.001133405439451 + Root 5 not converged, maximum delta is 0.291601895688912 + Root 6 not converged, maximum delta is 0.291601895688940 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.125610295293251 + Root 9 not converged, maximum delta is 0.125610295293252 + Root 10 not converged, maximum delta is 0.001250074183833 + Excitation Energies [eV] at current iteration: + Root 1 : 11.445162647688880 Change is -0.000001173013856 + Root 2 : 13.696481220690180 Change is -0.000001764113594 + Root 3 : 13.810225498395700 Change is -0.000116150221702 + Root 4 : 15.798041282368620 Change is -0.000082098467780 + Root 5 : 17.610514813451030 Change is -0.000000225674440 + Root 6 : 17.610514813452550 Change is -0.000000225676259 + Root 7 : 19.805437733226710 Change is -0.000066862933204 + Root 8 : 20.478901547192870 Change is -0.000000561039079 + Root 9 : 20.478901547199810 Change is -0.000000561037934 + Root 10 : 23.085616379202130 Change is -0.000121639444677 + Iteration 4 Dimension 67 NMult 60 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 0.119199618905985 + Root 6 not converged, maximum delta is 0.119199618905881 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.269227384556819 + Root 9 not converged, maximum delta is 0.269227384556711 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 11.445162647689020 Change is 0.000000000000137 + Root 2 : 13.696481220648280 Change is -0.000000000041893 + Root 3 : 13.810224651203060 Change is -0.000000847192634 + Root 4 : 15.798040656726840 Change is -0.000000625641787 + Root 5 : 17.610514813410390 Change is -0.000000000040639 + Root 6 : 17.610514813411340 Change is -0.000000000041207 + Root 7 : 19.805437733226650 Change is -0.000000000000063 + Root 8 : 20.478901545571800 Change is -0.000000001621070 + Root 9 : 20.478901545577300 Change is -0.000000001622505 + Root 10 : 23.085616351533320 Change is -0.000000027668809 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.006 Y2= 0.006 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-7.77D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.004 Y2= 0.004 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 1.0521 1.1070 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 1.0555 -0.3243 0.0000 1.2193 0.6117 + 9 -0.3243 -1.0555 0.0000 1.2193 0.6117 + 10 0.0000 0.0000 0.6685 0.4469 0.2528 + 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 -0.5263 0.2770 0.3668 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.7297 0.2242 0.0000 0.5827 0.5161 + 9 0.2242 0.7297 0.0000 0.5827 0.5161 + 10 0.0000 0.0000 -0.5704 0.3253 0.2556 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.1377 -0.4481 0.0000 + 9 -0.4481 0.1377 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.6464 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.6941 -0.6941 -0.6291 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 -0.4481 0.1377 + 9 0.0000 0.0000 0.0000 0.0000 0.1377 0.4481 + 10 0.0000 0.0000 -0.7006 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 102.7578 -102.7578 0.0000 0.0000 + 9 -102.7578 102.7578 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5537 0.5537 0.3691 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.7702 -0.0727 0.0000 0.8429 0.5619 + 9 -0.0727 -0.7702 0.0000 0.8429 0.5619 + 10 0.0000 0.0000 -0.3813 0.3813 0.2542 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 11.4452 eV 108.33 nm f=0.0000 =2.000 + 1A -> 2A -0.67376 + 1A -> 6A 0.21643 + 1B -> 2B 0.67376 + 1B -> 6B -0.21643 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.743777012999 + 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 13.6965 eV 90.52 nm f=0.3715 =0.000 + 1A -> 2A 0.70775 + 1B -> 2B 0.70775 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 13.8102 eV 89.78 nm f=0.0000 =2.000 + 1A -> 3A -0.70257 + 1B -> 3B 0.70257 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 15.7980 eV 78.48 nm f=0.0000 =0.000 + 1A -> 3A 0.70763 + 1B -> 3B 0.70763 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 17.6105 eV 70.40 nm f=0.0000 =2.000 + 1A -> 4A 0.33097 + 1A -> 5A 0.62326 + 1B -> 4B -0.70534 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 17.6105 eV 70.40 nm f=0.0000 =2.000 + 1A -> 4A -0.62326 + 1A -> 5A 0.33097 + 1B -> 5B -0.70534 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 19.8054 eV 62.60 nm f=0.0000 =2.000 + 1A -> 2A -0.21768 + 1A -> 6A -0.66799 + 1B -> 2B 0.21768 + 1B -> 6B 0.66799 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 20.4789 eV 60.54 nm f=0.6117 =0.000 + 1A -> 4A 0.66686 + 1A -> 5A 0.23687 + 1B -> 4B 0.50672 + 1B -> 5B -0.49400 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 20.4789 eV 60.54 nm f=0.6117 =0.000 + 1A -> 4A 0.23687 + 1A -> 5A -0.66686 + 1B -> 4B -0.49400 + 1B -> 5B -0.50672 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 23.0856 eV 53.71 nm f=0.2528 =0.000 + 1A -> 6A -0.70838 + 1B -> 6B -0.70838 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:37:01 2021, MaxMem= 33554432 cpu: 9.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 4 1.322808 + Leave Link 108 at Mon Jan 11 09:37:01 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 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 Mon Jan 11 09:37:01 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 0.7559674408 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:37:01 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= 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 Mon Jan 11 09:37:01 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:37:02 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:37:02 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.19105777159445 + Leave Link 401 at Mon Jan 11 09:37:02 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.16915149423923 + DIIS: error= 7.84D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.16915149423923 IErMin= 1 ErrMin= 7.84D-03 + ErrMax= 7.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-03 BMatP= 2.84D-03 + IDIUse=3 WtCom= 9.22D-01 WtEn= 7.84D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 3.053 Goal= None Shift= 0.000 + Gap= 3.053 Goal= None Shift= 0.000 + GapD= 3.053 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.32D-04 MaxDP=2.25D-03 OVMax= 1.42D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.16963232286976 Delta-E= -0.000480828631 Rises=F Damp=F + DIIS: error= 6.50D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.16963232286976 IErMin= 2 ErrMin= 6.50D-04 + ErrMax= 6.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-06 BMatP= 2.84D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.50D-03 + Coeff-Com: 0.106D-01 0.989D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.105D-01 0.989D+00 + Gap= 0.599 Goal= None Shift= 0.000 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=9.17D-06 MaxDP=1.80D-04 DE=-4.81D-04 OVMax= 8.93D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.16963353366974 Delta-E= -0.000001210800 Rises=F Damp=F + DIIS: error= 4.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.16963353366974 IErMin= 1 ErrMin= 4.58D-05 + ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-08 BMatP= 5.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.599 Goal= None Shift= 0.000 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=9.17D-06 MaxDP=1.80D-04 DE=-1.21D-06 OVMax= 6.52D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.16963354549826 Delta-E= -0.000000011829 Rises=F Damp=F + DIIS: error= 4.20D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.16963354549826 IErMin= 2 ErrMin= 4.20D-06 + ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-10 BMatP= 5.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.409D-01 0.104D+01 + Coeff: -0.409D-01 0.104D+01 + Gap= 0.599 Goal= None Shift= 0.000 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=2.05D-06 DE=-1.18D-08 OVMax= 6.90D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.16963354563480 Delta-E= -0.000000000137 Rises=F Damp=F + DIIS: error= 3.75D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.16963354563480 IErMin= 3 ErrMin= 3.75D-07 + ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 4.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.476D-02-0.334D-01 0.104D+01 + Coeff: -0.476D-02-0.334D-01 0.104D+01 + Gap= 0.599 Goal= None Shift= 0.000 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=1.86D-08 MaxDP=2.49D-07 DE=-1.37D-10 OVMax= 8.05D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.16963354563624 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.44D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.16963354563624 IErMin= 4 ErrMin= 1.44D-08 + ErrMax= 1.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 3.43D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.604D-03-0.215D-02-0.778D-01 0.108D+01 + Coeff: 0.604D-03-0.215D-02-0.778D-01 0.108D+01 + Gap= 0.599 Goal= None Shift= 0.000 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=1.41D-09 MaxDP=1.90D-08 DE=-1.43D-12 OVMax= 4.76D-08 + + SCF Done: E(UBHandHLYP) = -1.16963354564 A.U. after 6 cycles + NFock= 6 Conv=0.14D-08 -V/T= 1.9900 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.181480668312D+00 PE=-3.743109917852D+00 EE= 6.360282630617D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:37:03 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 0.96796583D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.96796583D+02 + + Leave Link 801 at Mon Jan 11 09:37:03 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + Excitation Energies [eV] at current iteration: + Root 1 : 10.695845987831400 + Root 2 : 13.244797364296370 + Root 3 : 13.540530266308690 + Root 4 : 15.539459519573740 + Root 5 : 17.202152862640650 + Root 6 : 17.202152862645820 + Root 7 : 19.155258648270460 + Root 8 : 20.084496859133790 + Root 9 : 20.084496859138210 + Root 10 : 22.463960769300790 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 not converged, maximum delta is 0.002795149431994 + Root 2 not converged, maximum delta is 0.004686243365842 + Root 3 not converged, maximum delta is 0.004090083574751 + Root 4 not converged, maximum delta is 0.005506544619864 + Root 5 not converged, maximum delta is 0.296084493197052 + Root 6 not converged, maximum delta is 0.296084493197013 + Root 7 not converged, maximum delta is 0.016329862562023 + Root 8 not converged, maximum delta is 0.146502581894249 + Root 9 not converged, maximum delta is 0.146502581894256 + Root 10 not converged, maximum delta is 0.016628332599202 + Excitation Energies [eV] at current iteration: + Root 1 : 10.693575172573890 Change is -0.002270815257513 + Root 2 : 13.234230788684930 Change is -0.010566575611438 + Root 3 : 13.529375657080710 Change is -0.011154609227981 + Root 4 : 15.519401916728870 Change is -0.020057602844873 + Root 5 : 17.202059556865060 Change is -0.000093305775593 + Root 6 : 17.202059556868520 Change is -0.000093305777306 + Root 7 : 19.064775035876920 Change is -0.090483612393545 + Root 8 : 20.084373135686300 Change is -0.000123723447485 + Root 9 : 20.084373135690160 Change is -0.000123723448053 + Root 10 : 22.346237444375930 Change is -0.117723324924864 + Iteration 3 Dimension 60 NMult 40 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001288313348594 + Root 4 not converged, maximum delta is 0.001106569858790 + Root 5 not converged, maximum delta is 0.375402784836833 + Root 6 not converged, maximum delta is 0.375402784836695 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.218863599898553 + Root 9 not converged, maximum delta is 0.218863599898656 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 10.693573081332350 Change is -0.000002091241544 + Root 2 : 13.234226837986800 Change is -0.000003950698129 + Root 3 : 13.529276044169250 Change is -0.000099612911464 + Root 4 : 15.519336810099020 Change is -0.000065106629848 + Root 5 : 17.202059228325570 Change is -0.000000328539482 + Root 6 : 17.202059228330630 Change is -0.000000328537887 + Root 7 : 19.064662293289980 Change is -0.000112742586936 + Root 8 : 20.084372426366740 Change is -0.000000709319560 + Root 9 : 20.084372426371100 Change is -0.000000709319056 + Root 10 : 22.346175451442280 Change is -0.000061992933645 + Iteration 4 Dimension 64 NMult 60 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 0.488056423048645 + Root 6 not converged, maximum delta is 0.488056423048416 + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.483448276311169 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.483448276311357 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 10.693573081332320 Change is -0.000000000000030 + Root 2 : 13.234226837986470 Change is -0.000000000000335 + Root 3 : 13.529275413881590 Change is -0.000000630287661 + Root 4 : 15.519336230007100 Change is -0.000000580091919 + Root 5 : 17.202059228327130 Change is 0.000000000001550 + Root 6 : 17.202059228329060 Change is -0.000000000001574 + Root 7 : 19.064662293289920 Change is -0.000000000000069 + Root 8 : 20.084372426368770 Change is -0.000000000002329 + Root 9 : 20.084372426369060 Change is 0.000000000002317 + Root 10 : 22.346175451442040 Change is -0.000000000000239 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.008 Y2= 0.008 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.004 Y2= 0.004 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.005 Y2= 0.005 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 1.1038 1.2183 0.3950 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.7936 -0.7993 0.0000 1.2687 0.6243 + 9 0.7993 -0.7936 0.0000 1.2687 0.6243 + 10 0.0000 0.0000 0.6596 0.4350 0.2382 + 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 -0.5332 0.2843 0.3897 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.5351 0.5390 0.0000 0.5769 0.5210 + 9 -0.5390 0.5351 0.0000 0.5769 0.5210 + 10 0.0000 0.0000 -0.5454 0.2974 0.2415 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.3565 0.3539 0.0000 + 9 -0.3539 -0.3565 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.7053 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.7096 -0.7096 -0.6414 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 0.3539 0.3565 + 9 0.0000 0.0000 0.0000 0.0000 -0.3565 0.3539 + 10 0.0000 0.0000 -0.7214 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 -200.0619 200.0619 0.0000 0.0000 + 9 200.0619 -200.0619 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5885 0.5885 0.3924 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.4247 -0.4308 0.0000 0.8555 0.5703 + 9 -0.4308 -0.4247 0.0000 0.8555 0.5703 + 10 0.0000 0.0000 -0.3597 0.3597 0.2398 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 10.6936 eV 115.94 nm f=0.0000 =2.000 + 1A -> 2A -0.67130 + 1A -> 6A 0.22565 + 1B -> 2B 0.67130 + 1B -> 6B -0.22565 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.776651948810 + 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 13.2342 eV 93.68 nm f=0.3950 =0.000 + 1A -> 2A 0.70787 + 1B -> 2B 0.70787 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 13.5293 eV 91.64 nm f=0.0000 =2.000 + 1A -> 3A -0.70282 + 1B -> 3B 0.70282 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 15.5193 eV 79.89 nm f=0.0000 =0.000 + 1A -> 3A 0.70765 + 1B -> 3B 0.70765 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 17.2021 eV 72.08 nm f=0.0000 =2.000 + 1A -> 4A 0.32153 + 1A -> 5A 0.62833 + 1B -> 4B -0.60550 + 1B -> 5B -0.36271 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 17.2021 eV 72.08 nm f=0.0000 =2.000 + 1A -> 4A 0.62833 + 1A -> 5A -0.32153 + 1B -> 4B 0.36271 + 1B -> 5B -0.60550 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 19.0647 eV 65.03 nm f=0.0000 =2.000 + 1A -> 2A -0.22638 + 1A -> 6A -0.66527 + 1B -> 2B 0.22638 + 1B -> 6B 0.66527 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 20.0844 eV 61.73 nm f=0.6243 =0.000 + 1A -> 4A -0.66290 + 1A -> 5A -0.24779 + 1B -> 4B -0.20304 + 1B -> 5B -0.67795 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 20.0844 eV 61.73 nm f=0.6243 =0.000 + 1A -> 4A -0.24779 + 1A -> 5A 0.66290 + 1B -> 4B 0.67795 + 1B -> 5B -0.20304 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 22.3462 eV 55.48 nm f=0.2382 =0.000 + 1A -> 6A -0.70849 + 1B -> 6B -0.70849 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:37:12 2021, MaxMem= 33554432 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 5 1.417295 + Leave Link 108 at Mon Jan 11 09:37:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 0.750000( 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 Mon Jan 11 09:37:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.7055696115 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:37:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 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 Mon Jan 11 09:37:13 2021, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:37:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:37:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.18876175709692 + Leave Link 401 at Mon Jan 11 09:37:13 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.17006992414614 + DIIS: error= 7.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.17006992414614 IErMin= 1 ErrMin= 7.07D-03 + ErrMax= 7.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-03 BMatP= 2.31D-03 + IDIUse=3 WtCom= 9.29D-01 WtEn= 7.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.813 Goal= None Shift= 0.000 + Gap= 2.813 Goal= None Shift= 0.000 + GapD= 2.813 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.27D-04 MaxDP=2.16D-03 OVMax= 1.34D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.17048701447604 Delta-E= -0.000417090330 Rises=F Damp=F + DIIS: error= 5.73D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.17048701447604 IErMin= 2 ErrMin= 5.73D-04 + ErrMax= 5.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-06 BMatP= 2.31D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.73D-03 + Coeff-Com: 0.851D-02 0.991D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.846D-02 0.992D+00 + Gap= 0.579 Goal= None Shift= 0.000 + Gap= 0.579 Goal= None Shift= 0.000 + RMSDP=8.27D-06 MaxDP=1.68D-04 DE=-4.17D-04 OVMax= 7.83D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.17048748930915 Delta-E= -0.000000474833 Rises=F Damp=F + DIIS: error= 3.92D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.17048748930915 IErMin= 1 ErrMin= 3.92D-05 + ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-08 BMatP= 3.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.579 Goal= None Shift= 0.000 + Gap= 0.579 Goal= None Shift= 0.000 + RMSDP=8.27D-06 MaxDP=1.68D-04 DE=-4.75D-07 OVMax= 5.99D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.17048749903968 Delta-E= -0.000000009731 Rises=F Damp=F + DIIS: error= 3.74D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.17048749903968 IErMin= 2 ErrMin= 3.74D-06 + ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-10 BMatP= 3.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.544D-01 0.105D+01 + Coeff: -0.544D-01 0.105D+01 + Gap= 0.579 Goal= None Shift= 0.000 + Gap= 0.579 Goal= None Shift= 0.000 + RMSDP=1.43D-07 MaxDP=1.98D-06 DE=-9.73D-09 OVMax= 6.69D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.17048749916236 Delta-E= -0.000000000123 Rises=F Damp=F + DIIS: error= 2.99D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.17048749916236 IErMin= 3 ErrMin= 2.99D-07 + ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 3.45D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.419D-02-0.322D-01 0.104D+01 + Coeff: -0.419D-02-0.322D-01 0.104D+01 + Gap= 0.579 Goal= None Shift= 0.000 + Gap= 0.579 Goal= None Shift= 0.000 + RMSDP=1.70D-08 MaxDP=2.14D-07 DE=-1.23D-10 OVMax= 7.17D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.17048749916344 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.21D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.17048749916344 IErMin= 4 ErrMin= 1.21D-08 + ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-15 BMatP= 2.41D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.642D-03-0.223D-02-0.824D-01 0.108D+01 + Coeff: 0.642D-03-0.223D-02-0.824D-01 0.108D+01 + Gap= 0.579 Goal= None Shift= 0.000 + Gap= 0.579 Goal= None Shift= 0.000 + RMSDP=1.28D-09 MaxDP=1.59D-08 DE=-1.08D-12 OVMax= 4.15D-08 + + SCF Done: E(UBHandHLYP) = -1.17048749916 A.U. after 6 cycles + NFock= 6 Conv=0.13D-08 -V/T= 2.0362 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.129557408133D+00 PE=-3.623587189396D+00 EE= 6.179726706459D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:37:14 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 0.90130299D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.90130299D+02 + + Leave Link 801 at Mon Jan 11 09:37:14 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 9.946711519688296 + Root 2 : 12.803472000230480 + Root 3 : 13.281015112461810 + Root 4 : 15.278431748952570 + Root 5 : 16.826872542677280 + Root 6 : 16.826872542682560 + Root 7 : 18.487143225405340 + Root 8 : 19.717315533090980 + Root 9 : 19.717315533095930 + Root 10 : 21.780385263760060 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 not converged, maximum delta is 0.002638126874314 + Root 2 not converged, maximum delta is 0.004368870229262 + Root 3 not converged, maximum delta is 0.003627540279521 + Root 4 not converged, maximum delta is 0.004402272976733 + Root 5 not converged, maximum delta is 0.219987028718361 + Root 6 not converged, maximum delta is 0.219987028718334 + Root 7 not converged, maximum delta is 0.018453400928691 + Root 8 not converged, maximum delta is 0.428541559494410 + Root 9 not converged, maximum delta is 0.428541559494304 + Root 10 not converged, maximum delta is 0.015638773033140 + Excitation Energies [eV] at current iteration: + Root 1 : 9.944580516165438 Change is -0.002131003522860 + Root 2 : 12.791675141770320 Change is -0.011796858460160 + Root 3 : 13.272684297076450 Change is -0.008330815385358 + Root 4 : 15.263830146143900 Change is -0.014601602808669 + Root 5 : 16.826759697929530 Change is -0.000112844747745 + Root 6 : 16.826759697933620 Change is -0.000112844748939 + Root 7 : 18.382784242652330 Change is -0.104358982753006 + Root 8 : 19.717175294452730 Change is -0.000140238638257 + Root 9 : 19.717175294454130 Change is -0.000140238641804 + Root 10 : 21.638627673281340 Change is -0.141757590478713 + Iteration 3 Dimension 60 NMult 40 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001186612219048 + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.353241723228167 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.353241723228208 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.474161348357387 + Root 9 not converged, maximum delta is 0.474161348357299 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 9.944579492461305 Change is -0.000001023704134 + Root 2 : 12.791673351375870 Change is -0.000001790394452 + Root 3 : 13.272600200811380 Change is -0.000084096265063 + Root 4 : 15.263783328084920 Change is -0.000046818058977 + Root 5 : 16.826759551275900 Change is -0.000000146657725 + Root 6 : 16.826759551276190 Change is -0.000000146653338 + Root 7 : 18.382726657195800 Change is -0.000057585456531 + Root 8 : 19.717174789754870 Change is -0.000000504697852 + Root 9 : 19.717174789759730 Change is -0.000000504694399 + Root 10 : 21.638604961967820 Change is -0.000022711313523 + Iteration 4 Dimension 64 NMult 60 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 0.132536352716771 + Root 6 not converged, maximum delta is 0.132536352716813 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.113673581571254 + Root 9 not converged, maximum delta is 0.113673581571275 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 9.944579492461592 Change is 0.000000000000289 + Root 2 : 12.791673351376280 Change is 0.000000000000418 + Root 3 : 13.272599721223460 Change is -0.000000479587928 + Root 4 : 15.263783328084960 Change is 0.000000000000036 + Root 5 : 16.826759551266420 Change is -0.000000000009483 + Root 6 : 16.826759551268650 Change is -0.000000000007544 + Root 7 : 18.382726657195860 Change is 0.000000000000060 + Root 8 : 19.717174788188440 Change is -0.000000001566431 + Root 9 : 19.717174788193020 Change is -0.000000001566712 + Root 10 : 21.638604961968080 Change is 0.000000000000260 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.011 Y2= 0.011 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.004 Y2= 0.004 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-9.99D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.005 Y2= 0.005 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 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 1.1556 1.3355 0.4185 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 1.1451 -0.0715 0.0000 1.3165 0.6359 + 9 -0.0715 -1.1451 0.0000 1.3165 0.6359 + 10 0.0000 0.0000 0.6465 0.4180 0.2216 + 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 -0.5394 0.2909 0.4126 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.7539 0.0471 0.0000 0.5706 0.5250 + 9 0.0471 0.7539 0.0000 0.5706 0.5250 + 10 0.0000 0.0000 -0.5184 0.2687 0.2253 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.0334 -0.5343 0.0000 + 9 -0.5343 0.0334 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.7644 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.7245 -0.7245 -0.6535 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 -0.5343 0.0334 + 9 0.0000 0.0000 0.0000 0.0000 0.0334 0.5343 + 10 0.0000 0.0000 -0.7347 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 27.0190 -27.0190 0.0000 0.0000 + 9 -27.0190 27.0190 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.6233 0.6233 0.4155 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.8634 -0.0034 0.0000 0.8667 0.5778 + 9 -0.0034 -0.8634 0.0000 0.8667 0.5778 + 10 0.0000 0.0000 -0.3352 0.3352 0.2234 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 9.9446 eV 124.68 nm f=0.0000 =2.000 + 1A -> 2A -0.66954 + 1A -> 6A 0.23312 + 1B -> 2B 0.66954 + 1B -> 6B -0.23312 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.805030911456 + 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 12.7917 eV 96.93 nm f=0.4185 =0.000 + 1A -> 2A 0.70795 + 1B -> 2B 0.70795 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 13.2726 eV 93.41 nm f=0.0000 =2.000 + 1A -> 3A -0.70306 + 1B -> 3B 0.70306 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 15.2638 eV 81.23 nm f=0.0000 =0.000 + 1A -> 3A 0.70767 + 1B -> 3B 0.70767 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 16.8268 eV 73.68 nm f=0.0000 =2.000 + 1A -> 4A 0.29586 + 1A -> 5A 0.64096 + 1B -> 4B -0.66779 + 1B -> 5B 0.22897 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 16.8268 eV 73.68 nm f=0.0000 =2.000 + 1A -> 4A 0.64096 + 1A -> 5A -0.29586 + 1B -> 4B -0.22897 + 1B -> 5B -0.66779 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 18.3827 eV 67.45 nm f=0.0000 =2.000 + 1A -> 2A -0.23313 + 1A -> 6A -0.66320 + 1B -> 2B 0.23313 + 1B -> 6B 0.66320 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 19.7172 eV 62.88 nm f=0.6359 =0.000 + 1A -> 5A 0.70511 + 1B -> 4B 0.55169 + 1B -> 5B -0.44329 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 19.7172 eV 62.88 nm f=0.6359 =0.000 + 1A -> 4A -0.70511 + 1B -> 4B -0.44329 + 1B -> 5B -0.55169 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 21.6386 eV 57.30 nm f=0.2216 =0.000 + 1A -> 6A -0.70850 + 1B -> 6B -0.70850 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 6 1.511781 + Leave Link 108 at Mon Jan 11 09:37:23 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 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 Mon Jan 11 09:37:23 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 0.6614715107 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:37:23 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= 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 Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.18395429093601 + Leave Link 401 at Mon Jan 11 09:37:24 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.16777559497324 + DIIS: error= 6.41D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.16777559497324 IErMin= 1 ErrMin= 6.41D-03 + ErrMax= 6.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 1.87D-03 + IDIUse=3 WtCom= 9.36D-01 WtEn= 6.41D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.622 Goal= None Shift= 0.000 + Gap= 2.622 Goal= None Shift= 0.000 + GapD= 2.622 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.23D-04 MaxDP=2.03D-03 OVMax= 1.27D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.16813725653878 Delta-E= -0.000361661566 Rises=F Damp=F + DIIS: error= 5.04D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.16813725653878 IErMin= 2 ErrMin= 5.04D-04 + ErrMax= 5.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-06 BMatP= 1.87D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.04D-03 + Coeff-Com: 0.683D-02 0.993D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.680D-02 0.993D+00 + Gap= 0.559 Goal= None Shift= 0.000 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=7.53D-06 MaxDP=1.59D-04 DE=-3.62D-04 OVMax= 6.88D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.16813772292141 Delta-E= -0.000000466383 Rises=F Damp=F + DIIS: error= 3.32D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.16813772292141 IErMin= 1 ErrMin= 3.32D-05 + ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 2.98D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.559 Goal= None Shift= 0.000 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=7.53D-06 MaxDP=1.59D-04 DE=-4.66D-07 OVMax= 5.52D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.16813773100694 Delta-E= -0.000000008086 Rises=F Damp=F + DIIS: error= 3.34D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.16813773100694 IErMin= 2 ErrMin= 3.34D-06 + ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 2.98D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.686D-01 0.107D+01 + Coeff: -0.686D-01 0.107D+01 + Gap= 0.559 Goal= None Shift= 0.000 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=1.46D-07 MaxDP=2.08D-06 DE=-8.09D-09 OVMax= 6.58D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.16813773111878 Delta-E= -0.000000000112 Rises=F Damp=F + DIIS: error= 2.31D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.16813773111878 IErMin= 3 ErrMin= 2.31D-07 + ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 2.94D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.319D-02-0.330D-01 0.104D+01 + Coeff: -0.319D-02-0.330D-01 0.104D+01 + Gap= 0.559 Goal= None Shift= 0.000 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=1.54D-08 MaxDP=1.82D-07 DE=-1.12D-10 OVMax= 6.24D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.16813773111956 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 9.95D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.16813773111956 IErMin= 4 ErrMin= 9.95D-09 + ErrMax= 9.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-15 BMatP= 1.64D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.618D-03-0.267D-02-0.772D-01 0.108D+01 + Coeff: 0.618D-03-0.267D-02-0.772D-01 0.108D+01 + Gap= 0.559 Goal= None Shift= 0.000 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=1.15D-09 MaxDP=1.32D-08 DE=-7.87D-13 OVMax= 3.57D-08 + + SCF Done: E(UBHandHLYP) = -1.16813773112 A.U. after 6 cycles + NFock= 6 Conv=0.12D-08 -V/T= 2.0784 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.083211082751D+00 PE=-3.513750118670D+00 EE= 6.009297940618D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:37:25 2021, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.81809454D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.81809454D+02 + + Leave Link 801 at Mon Jan 11 09:37:25 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 9.202034599781287 + Root 2 : 12.377513718237560 + Root 3 : 13.043470765806980 + Root 4 : 15.037927607311410 + Root 5 : 16.482543811327380 + Root 6 : 16.482543811331400 + Root 7 : 17.856060622944420 + Root 8 : 19.375714998767760 + Root 9 : 19.375714998775700 + Root 10 : 21.091516679077770 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001941175780461 + Root 2 not converged, maximum delta is 0.003869994419630 + Root 3 not converged, maximum delta is 0.003797805551276 + Root 4 not converged, maximum delta is 0.003490026751292 + Root 5 not converged, maximum delta is 0.209803231968811 + Root 6 not converged, maximum delta is 0.209803231968848 + Root 7 not converged, maximum delta is 0.015326583474878 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.013820028913632 + Excitation Energies [eV] at current iteration: + Root 1 : 9.200647542839961 Change is -0.001387056941326 + Root 2 : 12.367119810541880 Change is -0.010393907695678 + Root 3 : 13.037733146545480 Change is -0.005737619261507 + Root 4 : 15.028089940313280 Change is -0.009837666998131 + Root 5 : 16.482361109537710 Change is -0.000182701789665 + Root 6 : 16.482361109540740 Change is -0.000182701790662 + Root 7 : 17.759392170899330 Change is -0.096668452045089 + Root 8 : 19.375432539395750 Change is -0.000282459372005 + Root 9 : 19.375432539403720 Change is -0.000282459371981 + Root 10 : 20.966407693804200 Change is -0.125108985273571 + Iteration 3 Dimension 56 NMult 40 NNew 16 + CISAX will form 16 AO SS matrices at one time. + NMat= 16 NSing= 16 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001072260765740 + Root 4 has converged. + Root 5 not converged, maximum delta is 0.057603584653498 + Root 6 not converged, maximum delta is 0.057603584653480 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.231650754835747 + Root 9 not converged, maximum delta is 0.231650754835814 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 9.200646600616002 Change is -0.000000942223958 + Root 2 : 12.367117098774890 Change is -0.000002711766991 + Root 3 : 13.037666984814590 Change is -0.000066161730884 + Root 4 : 15.028055918997080 Change is -0.000034021316195 + Root 5 : 16.482360700439100 Change is -0.000000409098614 + Root 6 : 16.482360700441580 Change is -0.000000409099155 + Root 7 : 17.759308545739340 Change is -0.000083625159991 + Root 8 : 19.375432350165330 Change is -0.000000189230427 + Root 9 : 19.375432350171520 Change is -0.000000189232197 + Root 10 : 20.966356023425270 Change is -0.000051670378929 + Iteration 4 Dimension 64 NMult 56 NNew 8 + CISAX will form 8 AO SS matrices at one time. + NMat= 8 NSing= 8 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.547699498170156 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.547699498170131 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.028576116907176 + Root 9 not converged, maximum delta is 0.028576116907107 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 9.200646600616002 Change is 0.000000000000000 + Root 2 : 12.367117098774500 Change is -0.000000000000385 + Root 3 : 13.037666608952600 Change is -0.000000375861988 + Root 4 : 15.028055918997050 Change is -0.000000000000033 + Root 5 : 16.482360699539760 Change is -0.000000000901820 + Root 6 : 16.482360699542240 Change is -0.000000000896856 + Root 7 : 17.759308545739340 Change is 0.000000000000000 + Root 8 : 19.375431681750410 Change is -0.000000668414912 + Root 9 : 19.375431681755890 Change is -0.000000668415628 + Root 10 : 20.966356023425290 Change is 0.000000000000024 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.014 Y2= 0.014 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= 1.005 Y2= 0.005 X2-Y2-1=-1.44D-15 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.006 Y2= 0.006 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 1.2075 1.4580 0.4418 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.8760 0.7714 0.0000 1.3625 0.6468 + 9 0.7714 -0.8760 0.0000 1.3625 0.6468 + 10 0.0000 0.0000 0.6294 0.3962 0.2035 + 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 -0.5446 0.2966 0.4351 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.5637 -0.4963 0.0000 0.5641 0.5281 + 9 -0.4963 0.5637 0.0000 0.5641 0.5281 + 10 0.0000 0.0000 -0.4898 0.2399 0.2076 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 0.3752 -0.4261 0.0000 + 9 -0.4261 -0.3752 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.8233 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.7389 -0.7389 -0.6652 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 -0.4261 -0.3752 + 9 0.0000 0.0000 0.0000 0.0000 -0.3752 0.4261 + 10 0.0000 0.0000 -0.7405 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 -232.4241 232.4241 0.0000 0.0000 + 9 232.4241 -232.4241 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.6576 0.6576 0.4384 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.4938 -0.3829 0.0000 0.8767 0.5844 + 9 -0.3829 -0.4938 0.0000 0.8767 0.5844 + 10 0.0000 0.0000 -0.3083 0.3083 0.2055 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 9.2006 eV 134.76 nm f=0.0000 =2.000 + 1A -> 2A -0.66874 + 1A -> 6A 0.23857 + 1B -> 2B 0.66874 + 1B -> 6B -0.23857 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.830020175328 + 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 12.3671 eV 100.25 nm f=0.4418 =0.000 + 1A -> 2A 0.70799 + 1B -> 2B 0.70799 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 13.0377 eV 95.10 nm f=0.0000 =2.000 + 1A -> 3A -0.70327 + 1B -> 3B 0.70327 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 15.0281 eV 82.50 nm f=0.0000 =0.000 + 1A -> 3A 0.70769 + 1B -> 3B 0.70769 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 16.4824 eV 75.22 nm f=0.0000 =2.000 + 1A -> 4A -0.17179 + 1A -> 5A 0.68486 + 1B -> 4B -0.70159 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 16.4824 eV 75.22 nm f=0.0000 =2.000 + 1A -> 4A 0.68486 + 1A -> 5A 0.17179 + 1B -> 5B -0.70159 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 17.7593 eV 69.81 nm f=0.0000 =2.000 + 1A -> 2A -0.23761 + 1A -> 6A -0.66191 + 1B -> 2B 0.23761 + 1B -> 6B 0.66191 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 19.3754 eV 63.99 nm f=0.6468 =0.000 + 1A -> 4A 0.19933 + 1A -> 5A 0.67909 + 1B -> 4B 0.64667 + 1B -> 5B 0.28760 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 19.3754 eV 63.99 nm f=0.6468 =0.000 + 1A -> 4A -0.67909 + 1A -> 5A 0.19933 + 1B -> 4B 0.28760 + 1B -> 5B -0.64667 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 20.9664 eV 59.13 nm f=0.2035 =0.000 + 1A -> 6A -0.70843 + 1B -> 6B -0.70843 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:37:34 2021, MaxMem= 33554432 cpu: 8.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 7 1.606267 + Leave Link 108 at Mon Jan 11 09:37:35 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 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 Mon Jan 11 09:37:35 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.6225614219 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:37:35 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 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 Mon Jan 11 09:37:35 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:37:35 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:37:35 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.17740067130795 + Leave Link 401 at Mon Jan 11 09:37:35 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=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.16314346406893 + DIIS: error= 5.85D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.16314346406893 IErMin= 1 ErrMin= 5.85D-03 + ErrMax= 5.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 1.53D-03 + IDIUse=3 WtCom= 9.42D-01 WtEn= 5.85D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.463 Goal= None Shift= 0.000 + Gap= 2.463 Goal= None Shift= 0.000 + GapD= 2.463 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.18D-04 MaxDP=1.86D-03 OVMax= 1.20D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.16345709764755 Delta-E= -0.000313633579 Rises=F Damp=F + DIIS: error= 4.43D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.16345709764755 IErMin= 2 ErrMin= 4.43D-04 + ErrMax= 4.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 1.53D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03 + Coeff-Com: 0.526D-02 0.995D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.524D-02 0.995D+00 + Gap= 0.540 Goal= None Shift= 0.000 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=6.90D-06 MaxDP=1.51D-04 DE=-3.14D-04 OVMax= 6.06D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.16345772132306 Delta-E= -0.000000623676 Rises=F Damp=F + DIIS: error= 2.81D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.16345772132306 IErMin= 1 ErrMin= 2.81D-05 + ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 2.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.540 Goal= None Shift= 0.000 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=6.90D-06 MaxDP=1.51D-04 DE=-6.24D-07 OVMax= 5.13D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.16345772820149 Delta-E= -0.000000006878 Rises=F Damp=F + DIIS: error= 3.00D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.16345772820149 IErMin= 2 ErrMin= 3.00D-06 + ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 2.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.825D-01 0.108D+01 + Coeff: -0.825D-01 0.108D+01 + Gap= 0.540 Goal= None Shift= 0.000 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=1.50D-07 MaxDP=2.20D-06 DE=-6.88D-09 OVMax= 6.54D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.16345772830497 Delta-E= -0.000000000103 Rises=F Damp=F + DIIS: error= 1.73D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.16345772830497 IErMin= 3 ErrMin= 1.73D-07 + ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 2.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-02-0.363D-01 0.104D+01 + Coeff: -0.180D-02-0.363D-01 0.104D+01 + Gap= 0.540 Goal= None Shift= 0.000 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=1.52D-07 DE=-1.03D-10 OVMax= 5.33D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.16345772830552 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 7.95D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.16345772830552 IErMin= 4 ErrMin= 7.95D-09 + ErrMax= 7.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-15 BMatP= 1.11D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.579D-03-0.311D-02-0.685D-01 0.107D+01 + Coeff: 0.579D-03-0.311D-02-0.685D-01 0.107D+01 + Gap= 0.540 Goal= None Shift= 0.000 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=1.03D-09 MaxDP=1.27D-08 DE=-5.50D-13 OVMax= 3.02D-08 + + SCF Done: E(UBHandHLYP) = -1.16345772831 A.U. after 6 cycles + NFock= 6 Conv=0.10D-08 -V/T= 2.1168 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.041781442497D+00 PE=-3.412623987371D+00 EE= 5.848233946980D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:37:37 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 0.68703114D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.68703114D+02 + + Leave Link 801 at Mon Jan 11 09:37:37 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 8.465572621817849 + Root 2 : 11.966776823209010 + Root 3 : 12.826028487638950 + Root 4 : 14.815768848137280 + Root 5 : 16.166863420878320 + Root 6 : 16.166863420885200 + Root 7 : 17.259422238695120 + Root 8 : 19.057695599291990 + Root 9 : 19.057695599303360 + Root 10 : 20.425581002138970 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001802808779092 + Root 2 not converged, maximum delta is 0.003363935647694 + Root 3 not converged, maximum delta is 0.003866565561684 + Root 4 not converged, maximum delta is 0.002933402529439 + Root 5 not converged, maximum delta is 0.133387769449143 + Root 6 not converged, maximum delta is 0.133387769449102 + Root 7 not converged, maximum delta is 0.013649682716220 + Root 8 not converged, maximum delta is 0.185556162613085 + Root 9 not converged, maximum delta is 0.185556162613041 + Root 10 not converged, maximum delta is 0.012839445273358 + Excitation Energies [eV] at current iteration: + Root 1 : 8.464501334469134 Change is -0.001071287348715 + Root 2 : 11.958735172282080 Change is -0.008041650926931 + Root 3 : 12.822372305486890 Change is -0.003656182152063 + Root 4 : 14.809643822070440 Change is -0.006125026066834 + Root 5 : 16.166580506940340 Change is -0.000282913937978 + Root 6 : 16.166580506946710 Change is -0.000282913938497 + Root 7 : 17.189838804319270 Change is -0.069583434375855 + Root 8 : 19.057172643048180 Change is -0.000522956243809 + Root 9 : 19.057172643057500 Change is -0.000522956245860 + Root 10 : 20.327359959381530 Change is -0.098221042757441 + Iteration 3 Dimension 60 NMult 40 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.333093735747260 + Root 6 not converged, maximum delta is 0.333093735747203 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.184585362246227 + Root 9 not converged, maximum delta is 0.184585362246185 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 8.464500450165410 Change is -0.000000884303724 + Root 2 : 11.958731439018750 Change is -0.000003733263331 + Root 3 : 12.822322779247130 Change is -0.000049526239753 + Root 4 : 14.809618894755540 Change is -0.000024927314898 + Root 5 : 16.166580370720040 Change is -0.000000136220304 + Root 6 : 16.166580370721910 Change is -0.000000136224793 + Root 7 : 17.189769121178530 Change is -0.000069683140743 + Root 8 : 19.057171838992680 Change is -0.000000804055497 + Root 9 : 19.057171839003680 Change is -0.000000804053820 + Root 10 : 20.327274917845970 Change is -0.000085041535568 + Iteration 4 Dimension 62 NMult 60 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. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.214882616008311 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.214882616008286 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.023286122517506 + Root 9 not converged, maximum delta is 0.023286122517499 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 8.464500450165371 Change is -0.000000000000038 + Root 2 : 11.958731439018390 Change is -0.000000000000350 + Root 3 : 12.822322779247100 Change is -0.000000000000033 + Root 4 : 14.809618894755940 Change is 0.000000000000396 + Root 5 : 16.166580370567890 Change is -0.000000000154020 + Root 6 : 16.166580370570050 Change is -0.000000000149993 + Root 7 : 17.189769121178510 Change is -0.000000000000015 + Root 8 : 19.057171835073730 Change is -0.000000003918951 + Root 9 : 19.057171835084390 Change is -0.000000003919286 + Root 10 : 20.327274917845810 Change is -0.000000000000160 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.019 Y2= 0.019 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= 1.006 Y2= 0.006 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.007 Y2= 0.007 X2-Y2-1= 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 1.2589 1.5849 0.4643 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 1.0797 0.4909 0.0000 1.4068 0.6568 + 9 0.4909 -1.0797 0.0000 1.4068 0.6568 + 10 0.0000 0.0000 0.6084 0.3701 0.1843 + 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 -0.5488 0.3012 0.4569 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.6795 -0.3089 0.0000 0.5572 0.5304 + 9 -0.3089 0.6795 0.0000 0.5572 0.5304 + 10 0.0000 0.0000 -0.4599 0.2115 0.1887 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 0.2481 -0.5458 0.0000 + 9 -0.5458 -0.2481 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.8816 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.7529 -0.7529 -0.6760 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 -0.5458 -0.2481 + 9 0.0000 0.0000 0.0000 0.0000 -0.2481 0.5458 + 10 0.0000 0.0000 -0.7387 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 -189.4525 189.4525 0.0000 0.0000 + 9 189.4525 -189.4525 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.6909 0.6909 0.4606 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.7337 -0.1517 0.0000 0.8854 0.5903 + 9 -0.1517 -0.7337 0.0000 0.8854 0.5903 + 10 0.0000 0.0000 -0.2798 0.2798 0.1865 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 8.4645 eV 146.48 nm f=0.0000 =2.000 + 1A -> 2A -0.66904 + 1A -> 6A 0.24196 + 1B -> 2B 0.66904 + 1B -> 6B -0.24196 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.852393046937 + 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 11.9587 eV 103.68 nm f=0.4643 =0.000 + 1A -> 2A 0.70801 + 1B -> 2B 0.70801 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 12.8223 eV 96.69 nm f=0.0000 =2.000 + 1A -> 3A -0.70347 + 1B -> 3B 0.70347 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 14.8096 eV 83.72 nm f=0.0000 =0.000 + 1A -> 3A 0.70770 + 1B -> 3B 0.70770 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 16.1666 eV 76.69 nm f=0.0000 =2.000 + 1A -> 4A 0.69444 + 1A -> 5A -0.12830 + 1B -> 4B 0.63544 + 1B -> 5B -0.30809 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 16.1666 eV 76.69 nm f=0.0000 =2.000 + 1A -> 4A 0.12830 + 1A -> 5A 0.69444 + 1B -> 4B -0.30809 + 1B -> 5B -0.63544 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 17.1898 eV 72.13 nm f=0.0000 =2.000 + 1A -> 2A -0.23975 + 1A -> 6A -0.66147 + 1B -> 2B 0.23975 + 1B -> 6B 0.66147 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 19.0572 eV 65.06 nm f=0.6568 =0.000 + 1A -> 4A 0.54382 + 1A -> 5A 0.45297 + 1B -> 4B -0.16970 + 1B -> 5B 0.68711 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 19.0572 eV 65.06 nm f=0.6568 =0.000 + 1A -> 4A 0.45297 + 1A -> 5A -0.54382 + 1B -> 4B -0.68711 + 1B -> 5B -0.16970 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 20.3273 eV 60.99 nm f=0.1843 =0.000 + 1A -> 6A -0.70825 + 1B -> 6B -0.70825 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 8.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 8 1.700754 + Leave Link 108 at Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-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 Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.5879746762 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 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 Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.16965660282540 + Leave Link 401 at Mon Jan 11 09:37:48 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160802. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.15682103800183 + DIIS: error= 5.37D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.15682103800183 IErMin= 1 ErrMin= 5.37D-03 + ErrMax= 5.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 1.25D-03 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.37D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.328 Goal= None Shift= 0.000 + Gap= 2.328 Goal= None Shift= 0.000 + GapD= 2.328 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.14D-04 MaxDP=1.66D-03 OVMax= 1.13D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.15709318619852 Delta-E= -0.000272148197 Rises=F Damp=F + DIIS: error= 3.90D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.15709318619852 IErMin= 2 ErrMin= 3.90D-04 + ErrMax= 3.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 1.25D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 + Coeff-Com: 0.355D-02 0.996D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.354D-02 0.996D+00 + Gap= 0.521 Goal= None Shift= 0.000 + Gap= 0.521 Goal= None Shift= 0.000 + RMSDP=6.41D-06 MaxDP=1.45D-04 DE=-2.72D-04 OVMax= 5.35D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.15709366994644 Delta-E= -0.000000483748 Rises=F Damp=F + DIIS: error= 2.40D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.15709366994644 IErMin= 1 ErrMin= 2.40D-05 + ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.521 Goal= None Shift= 0.000 + Gap= 0.521 Goal= None Shift= 0.000 + RMSDP=6.41D-06 MaxDP=1.45D-04 DE=-4.84D-07 OVMax= 4.84D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.15709367595193 Delta-E= -0.000000006005 Rises=F Damp=F + DIIS: error= 2.73D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.15709367595193 IErMin= 2 ErrMin= 2.73D-06 + ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 1.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.949D-01 0.109D+01 + Coeff: -0.949D-01 0.109D+01 + Gap= 0.521 Goal= None Shift= 0.000 + Gap= 0.521 Goal= None Shift= 0.000 + RMSDP=1.54D-07 MaxDP=2.34D-06 DE=-6.01D-09 OVMax= 6.53D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.15709367604852 Delta-E= -0.000000000097 Rises=F Damp=F + DIIS: error= 1.28D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.15709367604852 IErMin= 3 ErrMin= 1.28D-07 + ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-13 BMatP= 2.25D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.234D-03-0.418D-01 0.104D+01 + Coeff: -0.234D-03-0.418D-01 0.104D+01 + Gap= 0.521 Goal= None Shift= 0.000 + Gap= 0.521 Goal= None Shift= 0.000 + RMSDP=1.27D-08 MaxDP=1.43D-07 DE=-9.66D-11 OVMax= 4.54D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.15709367604891 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.46D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.15709367604891 IErMin= 4 ErrMin= 6.46D-09 + ErrMax= 6.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-15 BMatP= 7.55D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-03-0.333D-02-0.602D-01 0.106D+01 + Coeff: 0.541D-03-0.333D-02-0.602D-01 0.106D+01 + Gap= 0.521 Goal= None Shift= 0.000 + Gap= 0.521 Goal= None Shift= 0.000 + RMSDP=9.21D-10 MaxDP=1.19D-08 DE=-3.89D-13 OVMax= 2.50D-08 + + SCF Done: E(UBHandHLYP) = -1.15709367605 A.U. after 6 cycles + NFock= 6 Conv=0.92D-09 -V/T= 2.1517 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.004703890907D+00 PE=-3.319355927904D+00 EE= 5.695836847371D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:37:49 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 0.53790010D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.53790010D+02 + + Leave Link 801 at Mon Jan 11 09:37:49 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 7.739595972901094 + Root 2 : 11.570353161574510 + Root 3 : 12.627021412452660 + Root 4 : 14.610376559615850 + Root 5 : 15.877569767783080 + Root 6 : 15.877569767788310 + Root 7 : 16.717850773765950 + Root 8 : 18.761164946707390 + Root 9 : 18.761164946721000 + Root 10 : 19.788502738392590 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001770334725498 + Root 2 not converged, maximum delta is 0.002691348510746 + Root 3 not converged, maximum delta is 0.003822067451885 + Root 4 not converged, maximum delta is 0.002812126528641 + Root 5 not converged, maximum delta is 0.498711190586736 + Root 6 not converged, maximum delta is 0.498711190586671 + Root 7 not converged, maximum delta is 0.011509883741501 + Root 8 not converged, maximum delta is 0.026253990276265 + Root 9 not converged, maximum delta is 0.026253990276283 + Root 10 not converged, maximum delta is 0.009784681624559 + Excitation Energies [eV] at current iteration: + Root 1 : 7.738704192426987 Change is -0.000891780474107 + Root 2 : 11.565029642631350 Change is -0.005323518943158 + Root 3 : 12.624946489806220 Change is -0.002074922646439 + Root 4 : 14.606916036503080 Change is -0.003460523112775 + Root 5 : 15.877174549817960 Change is -0.000395217965122 + Root 6 : 15.877174549818700 Change is -0.000395217969611 + Root 7 : 16.669711259327550 Change is -0.048139514438404 + Root 8 : 18.760424156301030 Change is -0.000740790406361 + Root 9 : 18.760424156314460 Change is -0.000740790406540 + Root 10 : 19.720775252947470 Change is -0.067727485445127 + Iteration 3 Dimension 60 NMult 40 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.113126866949570 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.113126866949573 + Root 7 not converged, maximum delta is 0.001436439981927 + Root 8 not converged, maximum delta is 0.064710948445326 + Root 9 not converged, maximum delta is 0.064710948445328 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 7.738703096856956 Change is -0.000001095570031 + Root 2 : 11.565027195035600 Change is -0.000002447595754 + Root 3 : 12.624904804266110 Change is -0.000041685540113 + Root 4 : 14.606894501338270 Change is -0.000021535164813 + Root 5 : 15.877174347899450 Change is -0.000000201919243 + Root 6 : 15.877174347900620 Change is -0.000000201917337 + Root 7 : 16.669598235111540 Change is -0.000113024216012 + Root 8 : 18.760422888521030 Change is -0.000001267779999 + Root 9 : 18.760422888534720 Change is -0.000001267779748 + Root 10 : 19.720711576232770 Change is -0.000063676714697 + Iteration 4 Dimension 63 NMult 60 NNew 3 + CISAX will form 3 AO SS matrices at one time. + NMat= 3 NSing= 3 JSym2X= 0. + DSYEVD-2 returned Info= 127 IAlg= 4 N= 63 NDim= 63 NE2= 385503 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.532002430666805 + Root 6 not converged, maximum delta is 0.532002430666804 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.073121758349842 + Root 9 not converged, maximum delta is 0.073121758349813 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 7.738703096556877 Change is -0.000000000300078 + Root 2 : 11.565027195035030 Change is -0.000000000000568 + Root 3 : 12.624904804266100 Change is -0.000000000000009 + Root 4 : 14.606894501338200 Change is -0.000000000000066 + Root 5 : 15.877174347782770 Change is -0.000000000116686 + Root 6 : 15.877174347788060 Change is -0.000000000112559 + Root 7 : 16.669598054968630 Change is -0.000000180142902 + Root 8 : 18.760422884257430 Change is -0.000000004263601 + Root 9 : 18.760422884270440 Change is -0.000000004264274 + Root 10 : 19.720711576232450 Change is -0.000000000000326 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.024 Y2= 0.024 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= 1.007 Y2= 0.007 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.007 Y2= 0.007 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 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 1.3096 1.7151 0.4859 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 1.2015 -0.0744 0.0000 1.4493 0.6661 + 9 -0.0744 -1.2015 0.0000 1.4493 0.6661 + 10 0.0000 0.0000 0.5836 0.3406 0.1646 + 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 -0.5519 0.3046 0.4778 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.7403 0.0458 0.0000 0.5502 0.5320 + 9 0.0458 0.7403 0.0000 0.5502 0.5320 + 10 0.0000 0.0000 -0.4289 0.1840 0.1692 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.0390 -0.6296 0.0000 + 9 -0.6296 0.0390 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.9387 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.7665 -0.7665 -0.6859 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 -0.6296 0.0390 + 9 0.0000 0.0000 0.0000 0.0000 0.0390 0.6296 + 10 0.0000 0.0000 -0.7295 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 33.1157 -33.1157 0.0000 0.0000 + 9 -33.1157 33.1157 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.7228 0.7228 0.4819 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.8895 -0.0034 0.0000 0.8930 0.5953 + 9 -0.0034 -0.8895 0.0000 0.8930 0.5953 + 10 0.0000 0.0000 -0.2503 0.2503 0.1669 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 7.7387 eV 160.21 nm f=0.0000 =2.000 + 1A -> 2A -0.67052 + 1A -> 4A 0.24340 + 1B -> 2B 0.67052 + 1B -> 4B -0.24340 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.872701557800 + 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 11.5650 eV 107.21 nm f=0.4859 =0.000 + 1A -> 2A 0.70802 + 1B -> 2B 0.70802 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 12.6249 eV 98.21 nm f=0.0000 =2.000 + 1A -> 3A -0.70364 + 1B -> 3B 0.70364 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 14.6069 eV 84.88 nm f=0.0000 =0.000 + 1A -> 3A 0.70770 + 1B -> 3B 0.70770 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 15.8772 eV 78.09 nm f=0.0000 =2.000 + 1A -> 5A 0.70276 + 1B -> 5B 0.23392 + 1B -> 6B -0.66644 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 15.8772 eV 78.09 nm f=0.0000 =2.000 + 1A -> 6A 0.70276 + 1B -> 5B -0.66644 + 1B -> 6B -0.23392 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 16.6696 eV 74.38 nm f=0.0000 =2.000 + 1A -> 2A -0.23965 + 1A -> 4A -0.66183 + 1B -> 2B 0.23965 + 1B -> 4B 0.66183 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 18.7604 eV 66.09 nm f=0.6661 =0.000 + 1A -> 5A 0.70777 + 1B -> 5B -0.30142 + 1B -> 6B 0.64038 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 18.7604 eV 66.09 nm f=0.6661 =0.000 + 1A -> 6A -0.70777 + 1B -> 5B -0.64038 + 1B -> 6B -0.30142 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 19.7207 eV 62.87 nm f=0.1646 =0.000 + 1A -> 4A -0.70797 + 1B -> 4B -0.70797 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:37:58 2021, MaxMem= 33554432 cpu: 8.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 9 1.795240 + Leave Link 108 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 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 Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.5570286406 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.26D-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 Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.16112941912777 + Leave Link 401 at Mon Jan 11 09:37:59 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=8160774. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.14929161572952 + DIIS: error= 4.97D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.14929161572952 IErMin= 1 ErrMin= 4.97D-03 + ErrMax= 4.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 1.04D-03 + IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.209 Goal= None Shift= 0.000 + Gap= 2.209 Goal= None Shift= 0.000 + GapD= 2.209 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.10D-04 MaxDP=1.46D-03 OVMax= 1.07D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.14952808412575 Delta-E= -0.000236468396 Rises=F Damp=F + DIIS: error= 3.43D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.14952808412575 IErMin= 2 ErrMin= 3.43D-04 + ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 1.04D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 + Coeff-Com: 0.157D-02 0.998D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.157D-02 0.998D+00 + Gap= 0.503 Goal= None Shift= 0.000 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=6.10D-06 MaxDP=1.42D-04 DE=-2.36D-04 OVMax= 4.75D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.14952870149635 Delta-E= -0.000000617371 Rises=F Damp=F + DIIS: error= 2.05D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.14952870149635 IErMin= 1 ErrMin= 2.05D-05 + ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.503 Goal= None Shift= 0.000 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=6.10D-06 MaxDP=1.42D-04 DE=-6.17D-07 OVMax= 4.61D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.14952870680316 Delta-E= -0.000000005307 Rises=F Damp=F + DIIS: error= 2.50D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.14952870680316 IErMin= 2 ErrMin= 2.50D-06 + ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 1.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D+00 0.111D+01 + Coeff: -0.106D+00 0.111D+01 + Gap= 0.503 Goal= None Shift= 0.000 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=1.59D-07 MaxDP=2.48D-06 DE=-5.31D-09 OVMax= 6.52D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.14952870689351 Delta-E= -0.000000000090 Rises=F Damp=F + DIIS: error= 9.16D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.14952870689351 IErMin= 3 ErrMin= 9.16D-08 + ErrMax= 9.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-13 BMatP= 1.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D-02-0.500D-01 0.105D+01 + Coeff: 0.161D-02-0.500D-01 0.105D+01 + Gap= 0.503 Goal= None Shift= 0.000 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=1.17D-08 MaxDP=1.41D-07 DE=-9.04D-11 OVMax= 3.82D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.14952870689378 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.13D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.14952870689378 IErMin= 4 ErrMin= 5.13D-09 + ErrMax= 5.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-15 BMatP= 5.19D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.495D-03-0.338D-02-0.506D-01 0.105D+01 + Coeff: 0.495D-03-0.338D-02-0.506D-01 0.105D+01 + Gap= 0.503 Goal= None Shift= 0.000 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=7.92D-10 MaxDP=1.05D-08 DE=-2.67D-13 OVMax= 2.00D-08 + + SCF Done: E(UBHandHLYP) = -1.14952870689 A.U. after 6 cycles + NFock= 6 Conv=0.79D-09 -V/T= 2.1833 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.714940753042D-01 PE=-3.233198439829D+00 EE= 5.551470170101D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:38:01 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 0.41570939D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.41570939D+02 + + Leave Link 801 at Mon Jan 11 09:38:01 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 7.025775010929017 + Root 2 : 11.188632255564450 + Root 3 : 12.445448862268520 + Root 4 : 14.421090381075810 + Root 5 : 15.612468525742060 + Root 6 : 15.612468525749870 + Root 7 : 16.231691090922090 + Root 8 : 18.484217640923880 + Root 9 : 18.484217640935280 + Root 10 : 19.194692237394850 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001333946619298 + Root 2 not converged, maximum delta is 0.002159722988263 + Root 3 not converged, maximum delta is 0.003836662486916 + Root 4 not converged, maximum delta is 0.002827637075987 + Root 5 not converged, maximum delta is 0.529574662194412 + Root 6 not converged, maximum delta is 0.529574662194388 + Root 7 not converged, maximum delta is 0.008843840951880 + Root 8 not converged, maximum delta is 0.001299272233348 + Root 9 not converged, maximum delta is 0.001299272233107 + Root 10 not converged, maximum delta is 0.007922422250854 + Excitation Energies [eV] at current iteration: + Root 1 : 7.025199652449942 Change is -0.000575358479076 + Root 2 : 11.184898323086400 Change is -0.003733932478052 + Root 3 : 12.444127307949400 Change is -0.001321554319117 + Root 4 : 14.418901545827530 Change is -0.002188835248283 + Root 5 : 15.612054567283350 Change is -0.000413958458716 + Root 6 : 15.612054567283720 Change is -0.000413958466154 + Root 7 : 16.195012549310340 Change is -0.036678541611752 + Root 8 : 18.483387675826850 Change is -0.000829965097030 + Root 9 : 18.483387675837700 Change is -0.000829965097577 + Root 10 : 19.147694144273270 Change is -0.046998093121577 + Iteration 3 Dimension 60 NMult 40 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.005693274859832 + Root 6 not converged, maximum delta is 0.005693274859815 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.128791462547445 + Root 9 not converged, maximum delta is 0.128791462547388 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 7.025199232341865 Change is -0.000000420108077 + Root 2 : 11.184896596839880 Change is -0.000001726246526 + Root 3 : 12.444094894753230 Change is -0.000032413196173 + Root 4 : 14.418883191862140 Change is -0.000018353965380 + Root 5 : 15.612054250216440 Change is -0.000000317066910 + Root 6 : 15.612054250216800 Change is -0.000000317066919 + Root 7 : 16.194957920335260 Change is -0.000054628975076 + Root 8 : 18.483386944004530 Change is -0.000000731822318 + Root 9 : 18.483386944014530 Change is -0.000000731823167 + Root 10 : 19.147644111269800 Change is -0.000050033003468 + Iteration 4 Dimension 62 NMult 60 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. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.190070882443492 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.190070882443524 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.249512446545140 + Root 9 not converged, maximum delta is 0.249512446545086 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 7.025199232341912 Change is 0.000000000000047 + Root 2 : 11.184896596839520 Change is -0.000000000000353 + Root 3 : 12.444094894753220 Change is -0.000000000000008 + Root 4 : 14.418883191862110 Change is -0.000000000000033 + Root 5 : 15.612054249438360 Change is -0.000000000778436 + Root 6 : 15.612054249442270 Change is -0.000000000774164 + Root 7 : 16.194957920335270 Change is 0.000000000000009 + Root 8 : 18.483386943808130 Change is -0.000000000196400 + Root 9 : 18.483386943812480 Change is -0.000000000202049 + Root 10 : 19.147644111269590 Change is -0.000000000000214 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.032 Y2= 0.032 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.009 Y2= 0.009 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.005 Y2= 0.005 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.008 Y2= 0.008 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 1.3592 1.8475 0.5063 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.8718 -0.8544 0.0000 1.4900 0.6747 + 9 0.8544 -0.8718 0.0000 1.4900 0.6747 + 10 0.0000 0.0000 0.5554 0.3085 0.1447 + 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 -0.5538 0.3067 0.4975 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.5263 0.5158 0.0000 0.5430 0.5329 + 9 -0.5158 0.5263 0.0000 0.5430 0.5329 + 10 0.0000 0.0000 -0.3974 0.1579 0.1496 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.4630 0.4724 0.0000 + 9 -0.4724 -0.4630 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.9943 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.7798 -0.7798 -0.6947 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 0.4724 0.4630 + 9 0.0000 0.0000 0.0000 0.0000 -0.4630 0.4724 + 10 0.0000 0.0000 -0.7134 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 -285.4165 285.4165 0.0000 0.0000 + 9 285.4165 -285.4165 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.7528 0.7528 0.5019 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.4588 -0.4407 0.0000 0.8995 0.5996 + 9 -0.4407 -0.4588 0.0000 0.8995 0.5996 + 10 0.0000 0.0000 -0.2207 0.2207 0.1471 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 7.0252 eV 176.48 nm f=0.0000 =2.000 + 1A -> 2A -0.67327 + 1A -> 4A 0.24315 + 1B -> 2B 0.67327 + 1B -> 4B -0.24315 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.891357374324 + 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 11.1849 eV 110.85 nm f=0.5063 =0.000 + 1A -> 2A 0.70806 + 1B -> 2B 0.70806 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 12.4441 eV 99.63 nm f=0.0000 =2.000 + 1A -> 3A -0.70380 + 1B -> 3B 0.70380 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 14.4189 eV 85.99 nm f=0.0000 =0.000 + 1A -> 3A 0.70770 + 1B -> 3B 0.70770 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 15.6121 eV 79.42 nm f=0.0000 =2.000 + 1A -> 5A 0.67083 + 1A -> 6A 0.22131 + 1B -> 5B -0.51600 + 1B -> 6B -0.48243 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 15.6121 eV 79.42 nm f=0.0000 =2.000 + 1A -> 5A -0.22131 + 1A -> 6A 0.67083 + 1B -> 5B 0.48243 + 1B -> 6B -0.51600 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 16.1950 eV 76.56 nm f=0.0000 =2.000 + 1A -> 2A -0.23752 + 1A -> 4A -0.66291 + 1B -> 2B 0.23752 + 1B -> 4B 0.66291 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 18.4834 eV 67.08 nm f=0.6747 =0.000 + 1A -> 5A -0.63579 + 1A -> 6A -0.31101 + 1B -> 5B -0.44654 + 1B -> 6B -0.54914 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 18.4834 eV 67.08 nm f=0.6747 =0.000 + 1A -> 5A 0.31101 + 1A -> 6A -0.63579 + 1B -> 5B 0.54914 + 1B -> 6B -0.44654 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 19.1476 eV 64.75 nm f=0.1447 =0.000 + 1A -> 4A -0.70761 + 1B -> 4B -0.70761 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 8.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 10 1.889726 + Leave Link 108 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.000000( 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 Mon Jan 11 09:38:10 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 0.5291772086 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:38:10 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= 1.71D-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 Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.15211954595764 + Leave Link 401 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160774. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.14092051773236 + DIIS: error= 4.62D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.14092051773236 IErMin= 1 ErrMin= 4.62D-03 + ErrMax= 4.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-04 BMatP= 8.63D-04 + IDIUse=3 WtCom= 9.54D-01 WtEn= 4.62D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.105 Goal= None Shift= 0.000 + Gap= 2.105 Goal= None Shift= 0.000 + GapD= 2.105 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.07D-04 MaxDP=1.49D-03 OVMax= 1.01D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -1.14112636412131 Delta-E= -0.000205846389 Rises=F Damp=F + DIIS: error= 3.02D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.14112636412131 IErMin= 2 ErrMin= 3.02D-04 + ErrMax= 3.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 8.63D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 + Coeff-Com: -0.670D-03 0.100D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.668D-03 0.100D+01 + Gap= 0.484 Goal= None Shift= 0.000 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=5.98D-06 MaxDP=1.40D-04 DE=-2.06D-04 OVMax= 4.26D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.14112687891715 Delta-E= -0.000000514796 Rises=F Damp=F + DIIS: error= 1.77D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.14112687891715 IErMin= 1 ErrMin= 1.77D-05 + ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.484 Goal= None Shift= 0.000 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=5.98D-06 MaxDP=1.40D-04 DE=-5.15D-07 OVMax= 4.42D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.14112688369207 Delta-E= -0.000000004775 Rises=F Damp=F + DIIS: error= 2.30D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.14112688369207 IErMin= 2 ErrMin= 2.30D-06 + ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 1.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D+00 0.111D+01 + Coeff: -0.114D+00 0.111D+01 + Gap= 0.484 Goal= None Shift= 0.000 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=1.63D-07 MaxDP=2.62D-06 DE=-4.77D-09 OVMax= 6.48D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.14112688377663 Delta-E= -0.000000000085 Rises=F Damp=F + DIIS: error= 6.86D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.14112688377663 IErMin= 3 ErrMin= 6.86D-08 + ErrMax= 6.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-13 BMatP= 1.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.374D-02-0.620D-01 0.106D+01 + Coeff: 0.374D-02-0.620D-01 0.106D+01 + Gap= 0.484 Goal= None Shift= 0.000 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=1.09D-08 MaxDP=1.36D-07 DE=-8.46D-11 OVMax= 3.30D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.14112688377683 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.44D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.14112688377683 IErMin= 4 ErrMin= 4.44D-09 + ErrMax= 4.44D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-15 BMatP= 3.84D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.433D-03-0.317D-02-0.402D-01 0.104D+01 + Coeff: 0.433D-03-0.317D-02-0.402D-01 0.104D+01 + Gap= 0.484 Goal= None Shift= 0.000 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=6.60D-10 MaxDP=8.76D-09 DE=-1.94D-13 OVMax= 1.57D-08 + + SCF Done: E(UBHandHLYP) = -1.14112688378 A.U. after 6 cycles + NFock= 6 Conv=0.66D-09 -V/T= 2.2117 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.417342738110D-01 PE=-3.153493621944D+00 EE= 5.414552557660D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:38:12 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 0.33281503D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.33281503D+02 + + Leave Link 801 at Mon Jan 11 09:38:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 8 was old state 9 + New state 9 was old state 8 + Excitation Energies [eV] at current iteration: + Root 1 : 6.325382177373864 + Root 2 : 10.820199965448580 + Root 3 : 12.279702069756430 + Root 4 : 14.246035801679800 + Root 5 : 15.369784400050860 + Root 6 : 15.369784400063220 + Root 7 : 15.788331466345250 + Root 8 : 18.225483630265720 + Root 9 : 18.225483630282180 + Root 10 : 18.645710636424680 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + DSYEVD-2 returned Info= 81 IAlg= 4 N= 40 NDim= 40 NE2= 607168 trying DSYEV. + Root 1 not converged, maximum delta is 0.001125293208512 + Root 2 not converged, maximum delta is 0.001743671703178 + Root 3 not converged, maximum delta is 0.003944186466366 + Root 4 not converged, maximum delta is 0.002778334345717 + Root 5 not converged, maximum delta is 0.010642180579968 + Root 6 not converged, maximum delta is 0.010642180579969 + Root 7 not converged, maximum delta is 0.007929825056478 + Root 8 not converged, maximum delta is 0.008050406887606 + Root 9 not converged, maximum delta is 0.008050406887633 + Root 10 not converged, maximum delta is 0.006875515981760 + Excitation Energies [eV] at current iteration: + Root 1 : 6.324912338956466 Change is -0.000469838417398 + Root 2 : 10.817509824292410 Change is -0.002690141156176 + Root 3 : 12.278754052269680 Change is -0.000948017486755 + Root 4 : 14.244759481280710 Change is -0.001276320399086 + Root 5 : 15.369397354451670 Change is -0.000387045599186 + Root 6 : 15.369397354463900 Change is -0.000387045599328 + Root 7 : 15.762267896955850 Change is -0.026063569389399 + Root 8 : 18.224596617703980 Change is -0.000887012561737 + Root 9 : 18.224596617720430 Change is -0.000887012561752 + Root 10 : 18.609208371224910 Change is -0.036502265199778 + Iteration 3 Dimension 60 NMult 40 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.256976926006296 + Root 6 not converged, maximum delta is 0.256976926006195 + Root 7 not converged, maximum delta is 0.001110732462982 + Root 8 not converged, maximum delta is 0.428635534837697 + Root 9 not converged, maximum delta is 0.428635534837635 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.324911868983293 Change is -0.000000469973174 + Root 2 : 10.817508251963510 Change is -0.000001572328900 + Root 3 : 12.278726709163890 Change is -0.000027343105787 + Root 4 : 14.244738809081990 Change is -0.000020672198723 + Root 5 : 15.369396959968460 Change is -0.000000394483209 + Root 6 : 15.369396959977830 Change is -0.000000394486067 + Root 7 : 15.762204534438490 Change is -0.000063362517363 + Root 8 : 18.224595540775920 Change is -0.000001076928070 + Root 9 : 18.224595540780180 Change is -0.000001076940248 + Root 10 : 18.609156583766480 Change is -0.000051787458425 + Iteration 4 Dimension 63 NMult 60 NNew 3 + CISAX will form 3 AO SS matrices at one time. + NMat= 3 NSing= 3 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.092706755283758 + Root 6 not converged, maximum delta is 0.092706755283781 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.082510714977096 + Root 9 not converged, maximum delta is 0.082510714977036 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.324911868756162 Change is -0.000000000227130 + Root 2 : 10.817508251963010 Change is -0.000000000000494 + Root 3 : 12.278726709163930 Change is 0.000000000000041 + Root 4 : 14.244738809081870 Change is -0.000000000000121 + Root 5 : 15.369396959168260 Change is -0.000000000800203 + Root 6 : 15.369396959174580 Change is -0.000000000803251 + Root 7 : 15.762204309196730 Change is -0.000000225241759 + Root 8 : 18.224595540720970 Change is -0.000000000054944 + Root 9 : 18.224595540721030 Change is -0.000000000059143 + Root 10 : 18.609156583766360 Change is -0.000000000000124 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.041 Y2= 0.041 X2-Y2-1=-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= 1.011 Y2= 0.011 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.005 Y2= 0.005 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.009 Y2= 0.009 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.4075 1.9811 0.5250 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.9879 -0.7436 0.0000 1.5289 0.6827 + 9 0.7436 -0.9879 0.0000 1.5289 0.6827 + 10 0.0000 0.0000 0.5241 0.2746 0.1252 + 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 -0.5545 0.3075 0.5157 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.5848 0.4402 0.0000 0.5357 0.5332 + 9 -0.4402 0.5848 0.0000 0.5357 0.5332 + 10 0.0000 0.0000 -0.3655 0.1336 0.1302 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.4159 0.5525 0.0000 + 9 -0.5525 -0.4159 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.0479 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.7927 -0.7927 -0.7025 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 0.5525 0.4159 + 9 0.0000 0.0000 0.0000 0.0000 -0.4159 0.5525 + 10 0.0000 0.0000 -0.6907 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 -290.5472 290.5472 0.0000 0.0000 + 9 290.5472 -290.5472 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.7805 0.7805 0.5203 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.5777 -0.3273 0.0000 0.9050 0.6033 + 9 -0.3273 -0.5777 0.0000 0.9050 0.6033 + 10 0.0000 0.0000 -0.1916 0.1916 0.1277 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 6.3249 eV 196.03 nm f=0.0000 =2.000 + 1A -> 2A -0.67735 + 1A -> 4A 0.24159 + 1B -> 2B 0.67735 + 1B -> 4B -0.24159 + 1A <- 2A -0.11218 + 1B <- 2B 0.11218 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.908690639403 + 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 10.8175 eV 114.61 nm f=0.5250 =0.000 + 1A -> 2A 0.70816 + 1B -> 2B 0.70816 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 12.2787 eV 100.97 nm f=0.0000 =2.000 + 1A -> 3A -0.70395 + 1B -> 3B 0.70395 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 14.2447 eV 87.04 nm f=0.0000 =0.000 + 1A -> 3A 0.70770 + 1B -> 3B 0.70770 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 15.3694 eV 80.67 nm f=0.0000 =2.000 + 1A -> 5A -0.58155 + 1A -> 6A 0.40115 + 1B -> 5B 0.70167 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 15.3694 eV 80.67 nm f=0.0000 =2.000 + 1A -> 5A 0.40115 + 1A -> 6A 0.58155 + 1B -> 6B -0.70167 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 15.7622 eV 78.66 nm f=0.0000 =2.000 + 1A -> 2A -0.23365 + 1A -> 4A -0.66459 + 1B -> 2B 0.23365 + 1B -> 4B 0.66459 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 18.2246 eV 68.03 nm f=0.6827 =0.000 + 1A -> 5A -0.56772 + 1A -> 6A -0.42269 + 1B -> 5B -0.30389 + 1B -> 6B -0.63924 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 18.2246 eV 68.03 nm f=0.6827 =0.000 + 1A -> 5A 0.42269 + 1A -> 6A -0.56772 + 1B -> 5B 0.63924 + 1B -> 6B -0.30389 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 18.6092 eV 66.63 nm f=0.1252 =0.000 + 1A -> 4A -0.70718 + 1B -> 4B -0.70718 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:38:20 2021, MaxMem= 33554432 cpu: 8.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 11 1.984212 + Leave Link 108 at Mon Jan 11 09:38:20 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.050000( 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 Mon Jan 11 09:38:21 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 0.5039782939 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:38:21 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 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 Mon Jan 11 09:38:21 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:38:21 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:38:21 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.14284915564143 + Leave Link 401 at Mon Jan 11 09:38:21 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160774. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.13198416954733 + DIIS: error= 4.30D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.13198416954733 IErMin= 1 ErrMin= 4.30D-03 + ErrMax= 4.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-04 BMatP= 7.24D-04 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.30D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.011 Goal= None Shift= 0.000 + Gap= 2.011 Goal= None Shift= 0.000 + GapD= 2.011 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.03D-04 MaxDP=1.53D-03 OVMax= 9.54D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.13216374444670 Delta-E= -0.000179574899 Rises=F Damp=F + DIIS: error= 2.67D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.13216374444670 IErMin= 2 ErrMin= 2.67D-04 + ErrMax= 2.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 7.24D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 + Coeff-Com: -0.308D-02 0.100D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.307D-02 0.100D+01 + Gap= 0.466 Goal= None Shift= 0.000 + Gap= 0.466 Goal= None Shift= 0.000 + RMSDP=5.97D-06 MaxDP=1.39D-04 DE=-1.80D-04 OVMax= 3.87D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.13216399958673 Delta-E= -0.000000255140 Rises=F Damp=F + DIIS: error= 1.53D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.13216399958673 IErMin= 1 ErrMin= 1.53D-05 + ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.466 Goal= None Shift= 0.000 + Gap= 0.466 Goal= None Shift= 0.000 + RMSDP=5.97D-06 MaxDP=1.39D-04 DE=-2.55D-07 OVMax= 4.25D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.13216400389242 Delta-E= -0.000000004306 Rises=F Damp=F + DIIS: error= 2.12D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.13216400389242 IErMin= 2 ErrMin= 2.12D-06 + ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 1.07D-08 + 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= 0.466 Goal= None Shift= 0.000 + Gap= 0.466 Goal= None Shift= 0.000 + RMSDP=1.66D-07 MaxDP=2.76D-06 DE=-4.31D-09 OVMax= 6.40D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.13216400397086 Delta-E= -0.000000000078 Rises=F Damp=F + DIIS: error= 5.79D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.13216400397086 IErMin= 3 ErrMin= 5.79D-08 + ErrMax= 5.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 1.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.571D-02-0.734D-01 0.107D+01 + Coeff: 0.571D-02-0.734D-01 0.107D+01 + Gap= 0.466 Goal= None Shift= 0.000 + Gap= 0.466 Goal= None Shift= 0.000 + RMSDP=1.01D-08 MaxDP=1.31D-07 DE=-7.84D-11 OVMax= 2.87D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.13216400397100 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.70D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.13216400397100 IErMin= 4 ErrMin= 3.70D-09 + ErrMax= 3.70D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-16 BMatP= 2.92D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.374D-03-0.284D-02-0.326D-01 0.104D+01 + Coeff: 0.374D-03-0.284D-02-0.326D-01 0.104D+01 + Gap= 0.466 Goal= None Shift= 0.000 + Gap= 0.466 Goal= None Shift= 0.000 + RMSDP=5.37D-10 MaxDP=7.50D-09 DE=-1.43D-13 OVMax= 1.22D-08 + + SCF Done: E(UBHandHLYP) = -1.13216400397 A.U. after 6 cycles + NFock= 6 Conv=0.54D-09 -V/T= 2.2373 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.150616942779D-01 PE=-3.079659220463D+00 EE= 5.284552283185D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:38:23 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 0.27900276D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.27900276D+02 + + Leave Link 801 at Mon Jan 11 09:38:23 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 5.637708100735260 + Root 2 : 10.463764044000280 + Root 3 : 12.128562779328020 + Root 4 : 14.084679890939750 + Root 5 : 15.148046526810250 + Root 6 : 15.148046526821140 + Root 7 : 15.385433669634800 + Root 8 : 17.983819257877030 + Root 9 : 17.983819257891370 + Root 10 : 18.124221278136600 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 not converged, maximum delta is 0.001146977894038 + Root 3 not converged, maximum delta is 0.004001360206645 + Root 4 not converged, maximum delta is 0.003018790846096 + Root 5 not converged, maximum delta is 0.542432425495998 + Root 6 not converged, maximum delta is 0.542432425495950 + Root 7 not converged, maximum delta is 0.006891757045335 + Root 8 not converged, maximum delta is 0.503691515605533 + Root 9 not converged, maximum delta is 0.503691515605419 + Root 10 not converged, maximum delta is 0.003889707700427 + Excitation Energies [eV] at current iteration: + Root 1 : 5.637367807114994 Change is -0.000340293620267 + Root 2 : 10.462197502276330 Change is -0.001566541723943 + Root 3 : 12.127689043261460 Change is -0.000873736066558 + Root 4 : 14.083567491761020 Change is -0.001112399178736 + Root 5 : 15.147691896667050 Change is -0.000354630143205 + Root 6 : 15.147691896667550 Change is -0.000354630153589 + Root 7 : 15.367520590891690 Change is -0.017913078743115 + Root 8 : 17.982968064862870 Change is -0.000851193014162 + Root 9 : 17.982968064863800 Change is -0.000851193027563 + Root 10 : 18.105360359072230 Change is -0.018860919064375 + Iteration 3 Dimension 58 NMult 40 NNew 18 + CISAX will form 18 AO SS matrices at one time. + NMat= 18 NSing= 18 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.373063657500327 + Root 6 not converged, maximum delta is 0.373063657500325 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.032325964014038 + Root 9 not converged, maximum delta is 0.032325964014035 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.637367528256612 Change is -0.000000278858381 + Root 2 : 10.462196469874210 Change is -0.000001032402120 + Root 3 : 12.127663130941340 Change is -0.000025912320125 + Root 4 : 14.083551380481460 Change is -0.000016111279554 + Root 5 : 15.147691438796000 Change is -0.000000457871051 + Root 6 : 15.147691438805540 Change is -0.000000457862003 + Root 7 : 15.367480574045260 Change is -0.000040016846431 + Root 8 : 17.982966694713600 Change is -0.000001370149271 + Root 9 : 17.982966694715920 Change is -0.000001370147881 + Root 10 : 18.105326344367550 Change is -0.000034014704676 + Iteration 4 Dimension 60 NMult 58 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 0.253155885641387 + Root 6 not converged, maximum delta is 0.253155885641280 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.488548562883719 + Root 9 not converged, maximum delta is 0.488548562883595 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.637367528256407 Change is -0.000000000000205 + Root 2 : 10.462196469874610 Change is 0.000000000000393 + Root 3 : 12.127663130941230 Change is -0.000000000000103 + Root 4 : 14.083551380481440 Change is -0.000000000000024 + Root 5 : 15.147691437962620 Change is -0.000000000833380 + Root 6 : 15.147691437967070 Change is -0.000000000838471 + Root 7 : 15.367480574045150 Change is -0.000000000000106 + Root 8 : 17.982966694675480 Change is -0.000000000038120 + Root 9 : 17.982966694690300 Change is -0.000000000025625 + Root 10 : 18.105326344367460 Change is -0.000000000000094 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.054 Y2= 0.054 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= 1.013 Y2= 0.013 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.005 Y2= 0.005 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.010 Y2= 0.010 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 1.4542 2.1148 0.5421 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -1.2481 0.0921 0.0000 1.5661 0.6900 + 9 -0.0921 -1.2481 0.0000 1.5661 0.6900 + 10 0.0000 0.0000 0.4899 0.2400 0.1065 + 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 -0.5540 0.3069 0.5321 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.7249 -0.0535 0.0000 0.5283 0.5330 + 9 0.0535 0.7249 0.0000 0.5283 0.5330 + 10 0.0000 0.0000 -0.3337 0.1113 0.1116 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 0.0531 0.7192 0.0000 + 9 -0.7192 0.0531 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.0992 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.8052 -0.8052 -0.7096 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 0.7192 -0.0531 + 9 0.0000 0.0000 0.0000 0.0000 0.0531 0.7192 + 10 0.0000 0.0000 -0.6621 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 46.8642 -46.8642 0.0000 0.0000 + 9 -46.8642 46.8642 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.8056 0.8056 0.5371 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 -0.9047 -0.0049 0.0000 0.9097 0.6064 + 9 -0.0049 -0.9047 0.0000 0.9097 0.6064 + 10 0.0000 0.0000 -0.1635 0.1635 0.1090 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 5.6374 eV 219.93 nm f=0.0000 =2.000 + 1A -> 2A -0.68294 + 1A -> 4A 0.23921 + 1B -> 2B 0.68294 + 1B -> 4B -0.23921 + 1A <- 2A -0.13295 + 1B <- 2B 0.13295 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.924994550291 + 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 10.4622 eV 118.51 nm f=0.5421 =0.000 + 1A -> 2A 0.70836 + 1B -> 2B 0.70836 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 12.1277 eV 102.23 nm f=0.0000 =2.000 + 1A -> 3A -0.70408 + 1B -> 3B 0.70408 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 14.0836 eV 88.03 nm f=0.0000 =0.000 + 1A -> 3A 0.70769 + 1B -> 3B 0.70769 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 15.1477 eV 81.85 nm f=0.0000 =2.000 + 1A -> 5A 0.66265 + 1A -> 6A 0.24522 + 1B -> 5B -0.40315 + 1B -> 6B -0.58027 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 15.1477 eV 81.85 nm f=0.0000 =2.000 + 1A -> 5A -0.24522 + 1A -> 6A 0.66265 + 1B -> 5B 0.58027 + 1B -> 6B -0.40315 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 15.3675 eV 80.68 nm f=0.0000 =2.000 + 1A -> 2A -0.22840 + 1A -> 4A -0.66669 + 1B -> 2B 0.22840 + 1B -> 4B 0.66669 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 17.9830 eV 68.95 nm f=0.6900 =0.000 + 1A -> 5A -0.69835 + 1A -> 6A 0.11525 + 1B -> 5B -0.63869 + 1B -> 6B -0.30506 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 17.9830 eV 68.95 nm f=0.6900 =0.000 + 1A -> 5A -0.11525 + 1A -> 6A -0.69835 + 1B -> 5B 0.30506 + 1B -> 6B -0.63869 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 18.1053 eV 68.48 nm f=0.1065 =0.000 + 1A -> 4A -0.70672 + 1B -> 4B -0.70672 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:38:32 2021, MaxMem= 33554432 cpu: 8.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 12 2.078699 + Leave Link 108 at Mon Jan 11 09:38:32 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 1.100000( 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 Mon Jan 11 09:38:32 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 0.4810701896 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:38:32 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= 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 Mon Jan 11 09:38:33 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:38:33 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:38:33 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.13348284168315 + Leave Link 401 at Mon Jan 11 09:38:33 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=8160774. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.12269253518844 + DIIS: error= 4.02D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.12269253518844 IErMin= 1 ErrMin= 4.02D-03 + ErrMax= 4.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-04 BMatP= 6.10D-04 + IDIUse=3 WtCom= 9.60D-01 WtEn= 4.02D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.928 Goal= None Shift= 0.000 + Gap= 1.928 Goal= None Shift= 0.000 + GapD= 1.928 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=9.94D-05 MaxDP=1.56D-03 OVMax= 9.00D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.12284952066118 Delta-E= -0.000156985473 Rises=F Damp=F + DIIS: error= 2.35D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.12284952066118 IErMin= 2 ErrMin= 2.35D-04 + ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 6.10D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 + Coeff-Com: -0.551D-02 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.550D-02 0.101D+01 + Gap= 0.449 Goal= None Shift= 0.000 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=5.99D-06 MaxDP=1.40D-04 DE=-1.57D-04 OVMax= 3.56D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.12284988930745 Delta-E= -0.000000368646 Rises=F Damp=F + DIIS: error= 1.36D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.12284988930745 IErMin= 1 ErrMin= 1.36D-05 + ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-09 BMatP= 8.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.449 Goal= None Shift= 0.000 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=5.99D-06 MaxDP=1.40D-04 DE=-3.69D-07 OVMax= 4.08D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.12284989315662 Delta-E= -0.000000003849 Rises=F Damp=F + DIIS: error= 1.94D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.12284989315662 IErMin= 2 ErrMin= 1.94D-06 + ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 8.89D-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= 0.449 Goal= None Shift= 0.000 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=1.68D-07 MaxDP=2.86D-06 DE=-3.85D-09 OVMax= 6.27D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.12284989322862 Delta-E= -0.000000000072 Rises=F Damp=F + DIIS: error= 5.65D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.12284989322862 IErMin= 3 ErrMin= 5.65D-08 + ErrMax= 5.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-13 BMatP= 1.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.769D-02-0.848D-01 0.108D+01 + Coeff: 0.769D-02-0.848D-01 0.108D+01 + Gap= 0.449 Goal= None Shift= 0.000 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=9.19D-09 MaxDP=1.26D-07 DE=-7.20D-11 OVMax= 2.46D-07 + + SCF Done: E(UBHandHLYP) = -1.12284989323 A.U. after 5 cycles + NFock= 5 Conv=0.92D-08 -V/T= 2.2600 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.911594286841D-01 PE=-3.011177847388D+00 EE= 5.160983358478D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:38:34 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.24352059D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.24352059D+02 + + Leave Link 801 at Mon Jan 11 09:38:34 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 : 4.960581705341350 + Root 2 : 10.119580980488900 + Root 3 : 11.990668783520970 + Root 4 : 13.935575802548550 + Root 5 : 14.945978806297710 + Root 6 : 14.945978806310460 + Root 7 : 15.018389603597180 + Root 8 : 17.650136925316250 + Root 9 : 17.758446422127540 + Root 10 : 17.758446422143960 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 not converged, maximum delta is 0.001260665071159 + Root 3 not converged, maximum delta is 0.004072656891846 + Root 4 not converged, maximum delta is 0.003054910910045 + Root 5 not converged, maximum delta is 0.013702212618237 + Root 6 not converged, maximum delta is 0.013702212618276 + Root 7 not converged, maximum delta is 0.005658858448161 + Root 8 not converged, maximum delta is 0.004978523939601 + Root 9 not converged, maximum delta is 0.027206231601725 + Root 10 not converged, maximum delta is 0.027206231601673 + Excitation Energies [eV] at current iteration: + Root 1 : 4.960235609779446 Change is -0.000346095561905 + Root 2 : 10.118408349315290 Change is -0.001172631173607 + Root 3 : 11.989776031818330 Change is -0.000892751702636 + Root 4 : 13.934326321258170 Change is -0.001249481290385 + Root 5 : 14.945712846378610 Change is -0.000265959919104 + Root 6 : 14.945712846391940 Change is -0.000265959918518 + Root 7 : 15.006770763631600 Change is -0.011618839965578 + Root 8 : 17.635122511047510 Change is -0.015014414268742 + Root 9 : 17.757756508796260 Change is -0.000689913331284 + Root 10 : 17.757756508812220 Change is -0.000689913331740 + Iteration 3 Dimension 58 NMult 40 NNew 18 + CISAX will form 18 AO SS matrices at one time. + NMat= 18 NSing= 18 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.030396612479548 + Root 6 not converged, maximum delta is 0.030396612479382 + Root 7 has converged. + Root 8 has converged. + Root 9 not converged, maximum delta is 0.328145558404127 + Root 10 not converged, maximum delta is 0.328145558404232 + Excitation Energies [eV] at current iteration: + Root 1 : 4.960235415498483 Change is -0.000000194280962 + Root 2 : 10.118407629168490 Change is -0.000000720146803 + Root 3 : 11.989748857099100 Change is -0.000027174719230 + Root 4 : 13.934305804697330 Change is -0.000020516560832 + Root 5 : 14.945712406052970 Change is -0.000000440325637 + Root 6 : 14.945712406066110 Change is -0.000000440325839 + Root 7 : 15.006748254358270 Change is -0.000022509273329 + Root 8 : 17.635093991041770 Change is -0.000028520005742 + Root 9 : 17.757755273745580 Change is -0.000001235050682 + Root 10 : 17.757755273752420 Change is -0.000001235059805 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.072 Y2= 0.072 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= 1.015 Y2= 0.015 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.005 Y2= 0.005 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.010 Y2= 0.010 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.4992 2.2476 0.5572 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.4534 0.2056 0.0888 + 9 -1.1018 -0.6226 0.0000 1.6016 0.6968 + 10 0.6226 -1.1018 0.0000 1.6016 0.6968 + 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 -0.5522 0.3049 0.5467 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.3021 0.0913 0.0939 + 9 0.6284 0.3551 0.0000 0.5210 0.5323 + 10 -0.3551 0.6284 0.0000 0.5210 0.5323 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.3691 0.6532 0.0000 + 10 -0.6532 -0.3691 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 -1.1479 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.8172 -0.8172 -0.7159 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 -0.6280 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.6532 0.3691 + 10 0.0000 0.0000 0.0000 0.0000 -0.3691 0.6532 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 -287.5811 287.5811 0.0000 0.0000 + 10 287.5811 -287.5811 0.0000 0.0000 + 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 -0.8279 0.8279 0.5519 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.1370 0.1370 0.0913 + 9 -0.6924 -0.2211 0.0000 0.9135 0.6090 + 10 -0.2211 -0.6924 0.0000 0.9135 0.6090 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 4.9602 eV 249.96 nm f=0.0000 =2.000 + 1A -> 2A -0.69040 + 1A -> 4A 0.23658 + 1B -> 2B 0.69040 + 1B -> 4B -0.23658 + 1A <- 2A -0.15813 + 1B <- 2B 0.15813 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.940564587897 + 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 10.1184 eV 122.53 nm f=0.5572 =0.000 + 1A -> 2A 0.70870 + 1B -> 2B 0.70870 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.9897 eV 103.41 nm f=0.0000 =2.000 + 1A -> 3A -0.70420 + 1B -> 3B 0.70420 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 13.9343 eV 88.98 nm f=0.0000 =0.000 + 1A -> 3A 0.70767 + 1B -> 3B 0.70767 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 14.9457 eV 82.96 nm f=0.0000 =2.000 + 1A -> 5A 0.25565 + 1A -> 6A 0.65878 + 1B -> 5B -0.65883 + 1B -> 6B -0.25552 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.9457 eV 82.96 nm f=0.0000 =2.000 + 1A -> 5A 0.65878 + 1A -> 6A -0.25565 + 1B -> 5B 0.25552 + 1B -> 6B -0.65883 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 15.0067 eV 82.62 nm f=0.0000 =2.000 + 1A -> 2A -0.22215 + 1A -> 4A -0.66907 + 1B -> 2B 0.22215 + 1B -> 4B 0.66907 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 17.6351 eV 70.31 nm f=0.0888 =0.000 + 1A -> 4A -0.70626 + 1B -> 4B -0.70626 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 17.7578 eV 69.82 nm f=0.6968 =0.000 + 1A -> 5A -0.56870 + 1A -> 6A -0.42139 + 1B -> 5B -0.42150 + 1B -> 6B -0.56861 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 17.7578 eV 69.82 nm f=0.6968 =0.000 + 1A -> 5A -0.42139 + 1A -> 6A 0.56870 + 1B -> 5B 0.56861 + 1B -> 6B -0.42150 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:38:42 2021, MaxMem= 33554432 cpu: 7.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 13 2.173185 + Leave Link 108 at Mon Jan 11 09:38:42 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.150000( 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 Mon Jan 11 09:38:42 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 0.4601540944 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:38:42 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= 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 Mon Jan 11 09:38:42 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:38:43 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:38:43 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.12414247492253 + Leave Link 401 at Mon Jan 11 09:38:43 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=8160774. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.11320679527065 + DIIS: error= 3.77D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.11320679527065 IErMin= 1 ErrMin= 3.77D-03 + ErrMax= 3.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-04 BMatP= 5.15D-04 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.77D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.854 Goal= None Shift= 0.000 + Gap= 1.854 Goal= None Shift= 0.000 + GapD= 1.854 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=9.58D-05 MaxDP=1.59D-03 OVMax= 8.50D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.11334425036674 Delta-E= -0.000137455096 Rises=F Damp=F + DIIS: error= 2.07D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.11334425036674 IErMin= 2 ErrMin= 2.07D-04 + ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-07 BMatP= 5.15D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 + Coeff-Com: -0.786D-02 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.785D-02 0.101D+01 + Gap= 0.432 Goal= None Shift= 0.000 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=6.02D-06 MaxDP=1.42D-04 DE=-1.37D-04 OVMax= 3.31D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.11334469672451 Delta-E= -0.000000446358 Rises=F Damp=F + DIIS: error= 1.32D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.11334469672451 IErMin= 1 ErrMin= 1.32D-05 + ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 7.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.432 Goal= None Shift= 0.000 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=6.02D-06 MaxDP=1.42D-04 DE=-4.46D-07 OVMax= 3.92D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.11334470018569 Delta-E= -0.000000003461 Rises=F Damp=F + DIIS: error= 1.78D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.11334470018569 IErMin= 2 ErrMin= 1.78D-06 + ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 7.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D+00 0.113D+01 + Coeff: -0.131D+00 0.113D+01 + Gap= 0.432 Goal= None Shift= 0.000 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=1.70D-07 MaxDP=2.95D-06 DE=-3.46D-09 OVMax= 6.13D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.11334470025155 Delta-E= -0.000000000066 Rises=F Damp=F + DIIS: error= 5.53D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.11334470025155 IErMin= 3 ErrMin= 5.53D-08 + ErrMax= 5.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 1.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.962D-02-0.969D-01 0.109D+01 + Coeff: 0.962D-02-0.969D-01 0.109D+01 + Gap= 0.432 Goal= None Shift= 0.000 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=8.40D-09 MaxDP=1.22D-07 DE=-6.59D-11 OVMax= 2.16D-07 + + SCF Done: E(UBHandHLYP) = -1.11334470025 A.U. after 5 cycles + NFock= 5 Conv=0.84D-08 -V/T= 2.2801 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.697492228652D-01 PE=-2.947588271419D+00 EE= 5.043402538764D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:38:44 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.21819192D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.21819192D+02 + + Leave Link 801 at Mon Jan 11 09:38:44 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 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 : 4.289021880342375 + Root 2 : 9.786347390773937 + Root 3 : 11.864796914754020 + Root 4 : 13.797231513987730 + Root 5 : 14.683430411593330 + Root 6 : 14.762625868975650 + Root 7 : 14.762625868987410 + Root 8 : 17.204852681023840 + Root 9 : 17.549007338303070 + Root 10 : 17.549007338315810 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.004165248403447 + Root 4 not converged, maximum delta is 0.003306260064384 + Root 5 not converged, maximum delta is 0.004277899362211 + Root 6 not converged, maximum delta is 0.001598916507740 + Root 7 not converged, maximum delta is 0.001598916507724 + Root 8 not converged, maximum delta is 0.003967285403283 + Root 9 not converged, maximum delta is 0.017633645115081 + Root 10 not converged, maximum delta is 0.017633645115065 + Excitation Energies [eV] at current iteration: + Root 1 : 4.288542291396863 Change is -0.000479588945512 + Root 2 : 9.785690212747767 Change is -0.000657178026171 + Root 3 : 11.863852538937650 Change is -0.000944375816370 + Root 4 : 13.795955356390120 Change is -0.001276157597607 + Root 5 : 14.676103057953250 Change is -0.007327353640079 + Root 6 : 14.762439382707270 Change is -0.000186486268384 + Root 7 : 14.762439382718760 Change is -0.000186486268649 + Root 8 : 17.196736888719890 Change is -0.008115792303947 + Root 9 : 17.548429635646640 Change is -0.000577702656426 + Root 10 : 17.548429635659960 Change is -0.000577702655846 + Iteration 3 Dimension 56 NMult 40 NNew 16 + CISAX will form 16 AO SS matrices at one time. + NMat= 16 NSing= 16 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.253088078975253 + Root 7 not converged, maximum delta is 0.253088078975220 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.019239758670231 + Root 10 not converged, maximum delta is 0.019239758670261 + Excitation Energies [eV] at current iteration: + Root 1 : 4.288542076753759 Change is -0.000000214643103 + Root 2 : 9.785689834375370 Change is -0.000000378372396 + Root 3 : 11.863822583646240 Change is -0.000029955291411 + Root 4 : 13.795933995760500 Change is -0.000021360629613 + Root 5 : 14.676085494187290 Change is -0.000017563765956 + Root 6 : 14.762439046170760 Change is -0.000000336536504 + Root 7 : 14.762439046178790 Change is -0.000000336539966 + Root 8 : 17.196714039943100 Change is -0.000022848776795 + Root 9 : 17.548427875618040 Change is -0.000001760028599 + Root 10 : 17.548427875630710 Change is -0.000001760029257 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.099 Y2= 0.099 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= 1.018 Y2= 0.018 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.005 Y2= 0.005 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.011 Y2= 0.011 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 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 1.5422 2.3785 0.5702 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.4150 0.1722 0.0726 + 9 -1.2777 0.0537 0.0000 1.6353 0.7031 + 10 -0.0537 -1.2777 0.0000 1.6353 0.7031 + 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 -0.5492 0.3017 0.5592 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.2712 0.0735 0.0776 + 9 0.7162 -0.0301 0.0000 0.5138 0.5311 + 10 0.0301 0.7162 0.0000 0.5138 0.5311 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 0.0327 0.7782 0.0000 + 10 -0.7782 0.0327 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 -1.1936 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.8286 -0.8286 -0.7219 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 -0.5893 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.7782 -0.0327 + 10 0.0000 0.0000 0.0000 0.0000 0.0327 0.7782 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 29.5598 -29.5598 0.0000 0.0000 + 10 -29.5598 29.5598 0.0000 0.0000 + 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 -0.8471 0.8471 0.5647 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.1125 0.1125 0.0750 + 9 -0.9150 -0.0016 0.0000 0.9166 0.6111 + 10 -0.0016 -0.9150 0.0000 0.9166 0.6111 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 4.2885 eV 289.11 nm f=0.0000 =2.000 + 1A -> 2A -0.70048 + 1A -> 4A 0.23441 + 1B -> 2B 0.70048 + 1B -> 4B -0.23441 + 1A <- 2A -0.18952 + 1A <- 4A 0.10816 + 1B <- 2B 0.18952 + 1B <- 4B -0.10816 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.955743671993 + 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 9.7857 eV 126.70 nm f=0.5702 =0.000 + 1A -> 2A 0.70923 + 1B -> 2B 0.70923 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.8638 eV 104.51 nm f=0.0000 =2.000 + 1A -> 3A -0.70431 + 1B -> 3B 0.70431 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 13.7959 eV 89.87 nm f=0.0000 =0.000 + 1A -> 3A 0.70766 + 1B -> 3B 0.70766 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 14.6761 eV 84.48 nm f=0.0000 =2.000 + 1A -> 2A -0.21524 + 1A -> 4A -0.67157 + 1B -> 2B 0.21524 + 1B -> 4B 0.67157 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.7624 eV 83.99 nm f=0.0000 =2.000 + 1A -> 5A -0.34739 + 1A -> 6A 0.61544 + 1B -> 5B -0.65680 + 1B -> 6B 0.26088 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.7624 eV 83.99 nm f=0.0000 =2.000 + 1A -> 5A 0.61544 + 1A -> 6A 0.34739 + 1B -> 5B -0.26088 + 1B -> 6B -0.65680 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 17.1967 eV 72.10 nm f=0.0726 =0.000 + 1A -> 4A -0.70583 + 1B -> 4B -0.70583 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 17.5484 eV 70.65 nm f=0.7031 =0.000 + 1A -> 5A 0.51597 + 1A -> 6A -0.48452 + 1B -> 5B -0.54991 + 1B -> 6B 0.44563 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 17.5484 eV 70.65 nm f=0.7031 =0.000 + 1A -> 5A -0.48452 + 1A -> 6A -0.51597 + 1B -> 5B -0.44563 + 1B -> 6B -0.54991 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:38:52 2021, MaxMem= 33554432 cpu: 7.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 14 2.267671 + Leave Link 108 at Mon Jan 11 09:38:52 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 Mon Jan 11 09:38:52 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= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:38:52 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= 4.20D-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 Mon Jan 11 09:38:52 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:38:52 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:38:53 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.11491807334967 + Leave Link 401 at Mon Jan 11 09:38:53 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=8160774. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.10365032083950 + DIIS: error= 3.55D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.10365032083950 IErMin= 1 ErrMin= 3.55D-03 + ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-04 BMatP= 4.37D-04 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.55D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.788 Goal= None Shift= 0.000 + Gap= 1.788 Goal= None Shift= 0.000 + GapD= 1.788 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=9.27D-05 MaxDP=1.61D-03 OVMax= 8.02D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.10377079100817 Delta-E= -0.000120470169 Rises=F Damp=F + DIIS: error= 1.81D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.10377079100817 IErMin= 2 ErrMin= 1.81D-04 + ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-07 BMatP= 4.37D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-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= 0.415 Goal= None Shift= 0.000 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=6.06D-06 MaxDP=1.44D-04 DE=-1.20D-04 OVMax= 3.13D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.10377095908474 Delta-E= -0.000000168077 Rises=F Damp=F + DIIS: error= 1.25D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.10377095908474 IErMin= 1 ErrMin= 1.25D-05 + ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-09 BMatP= 6.50D-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=6.06D-06 MaxDP=1.44D-04 DE=-1.68D-07 OVMax= 3.77D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.10377096221224 Delta-E= -0.000000003128 Rises=F Damp=F + DIIS: error= 1.64D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.10377096221224 IErMin= 2 ErrMin= 1.64D-06 + ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 6.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D+00 0.113D+01 + Coeff: -0.135D+00 0.113D+01 + Gap= 0.415 Goal= None Shift= 0.000 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=1.69D-07 MaxDP=3.05D-06 DE=-3.13D-09 OVMax= 5.95D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.10377096227227 Delta-E= -0.000000000060 Rises=F Damp=F + DIIS: error= 5.28D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.10377096227227 IErMin= 3 ErrMin= 5.28D-08 + ErrMax= 5.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-13 BMatP= 1.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-01-0.107D+00 0.110D+01 + Coeff: 0.112D-01-0.107D+00 0.110D+01 + Gap= 0.415 Goal= None Shift= 0.000 + Gap= 0.415 Goal= None Shift= 0.000 + RMSDP=7.77D-09 MaxDP=1.17D-07 DE=-6.00D-11 OVMax= 1.92D-07 + + SCF Done: E(UBHandHLYP) = -1.10377096227 A.U. after 5 cycles + NFock= 5 Conv=0.78D-08 -V/T= 2.2977 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.505861568175D-01 PE=-2.888479032013D+00 EE= 4.931409057648D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:38:54 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.18140272D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.18140272D+02 + + Leave Link 801 at Mon Jan 11 09:38:54 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 3.613273236036064 + Root 2 : 9.464087052053911 + Root 3 : 11.749755392346820 + Root 4 : 13.668710612079430 + Root 5 : 14.376194875177090 + Root 6 : 14.597110112350260 + Root 7 : 14.597110112361600 + Root 8 : 16.793027451365620 + Root 9 : 17.354952888238650 + Root 10 : 17.354952888253270 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.004330404330158 + Root 4 not converged, maximum delta is 0.003591822965725 + Root 5 not converged, maximum delta is 0.003192398161430 + Root 6 not converged, maximum delta is 0.450234972826583 + Root 7 not converged, maximum delta is 0.450234972826457 + Root 8 not converged, maximum delta is 0.002672519453666 + Root 9 not converged, maximum delta is 0.060746577970693 + Root 10 not converged, maximum delta is 0.060746577970667 + Excitation Energies [eV] at current iteration: + Root 1 : 3.612975694798902 Change is -0.000297541237161 + Root 2 : 9.463689622320622 Change is -0.000397429733288 + Root 3 : 11.748790300465580 Change is -0.000965091881240 + Root 4 : 13.667411969782450 Change is -0.001298642296983 + Root 5 : 14.371987663914710 Change is -0.004207211262387 + Root 6 : 14.596948733625710 Change is -0.000161378724547 + Root 7 : 14.596948733629710 Change is -0.000161378731894 + Root 8 : 16.788295569619710 Change is -0.004731881745910 + Root 9 : 17.354506066710270 Change is -0.000446821528379 + Root 10 : 17.354506066724580 Change is -0.000446821528687 + Iteration 3 Dimension 56 NMult 40 NNew 16 + CISAX will form 16 AO SS matrices at one time. + NMat= 16 NSing= 16 JSym2X= 0. + DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 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 0.455040173220187 + Root 7 not converged, maximum delta is 0.455040173220000 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.062848795136503 + Root 10 not converged, maximum delta is 0.062848795136528 + Excitation Energies [eV] at current iteration: + Root 1 : 3.612975551811335 Change is -0.000000142987567 + Root 2 : 9.463689469954703 Change is -0.000000152365918 + Root 3 : 11.748758546045830 Change is -0.000031754419746 + Root 4 : 13.667389870796750 Change is -0.000022098985697 + Root 5 : 14.371979045477490 Change is -0.000008618437214 + Root 6 : 14.596948469291760 Change is -0.000000264333952 + Root 7 : 14.596948469302940 Change is -0.000000264326762 + Root 8 : 16.788285881499910 Change is -0.000009688119796 + Root 9 : 17.354504762749810 Change is -0.000001303960469 + Root 10 : 17.354504762765390 Change is -0.000001303959194 + Iteration 4 Dimension 58 NMult 56 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + DSYEVD-2 returned Info= 117 IAlg= 4 N= 58 NDim= 58 NE2= 418736 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 0.477617319640643 + Root 7 not converged, maximum delta is 0.477617319640389 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.491033724454249 + Root 10 not converged, maximum delta is 0.491033724454257 + Excitation Energies [eV] at current iteration: + Root 1 : 3.612975551811571 Change is 0.000000000000236 + Root 2 : 9.463689469954716 Change is 0.000000000000012 + Root 3 : 11.748758546045850 Change is 0.000000000000024 + Root 4 : 13.667389870796780 Change is 0.000000000000024 + Root 5 : 14.371979045477500 Change is 0.000000000000009 + Root 6 : 14.596948469292730 Change is 0.000000000000970 + Root 7 : 14.596948469295660 Change is -0.000000000007281 + Root 8 : 16.788285881499820 Change is -0.000000000000094 + Root 9 : 17.354504761987940 Change is -0.000000000761863 + Root 10 : 17.354504761989920 Change is -0.000000000775466 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.139 Y2= 0.139 X2-Y2-1=-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= 1.022 Y2= 0.022 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.005 Y2= 0.005 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.012 Y2= 0.012 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.5832 2.5065 0.5812 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.3752 0.1407 0.0579 + 9 -0.9271 0.8988 0.0000 1.6674 0.7089 + 10 -0.8988 -0.9271 0.0000 1.6674 0.7089 + 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 -0.5451 0.2972 0.5696 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.2410 0.0581 0.0628 + 9 0.5110 -0.4955 0.0000 0.5067 0.5296 + 10 0.4955 0.5110 0.0000 0.5067 0.5296 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 0.5618 0.5794 0.0000 + 10 -0.5794 0.5618 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 -1.2362 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.8395 -0.8395 -0.7275 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 -0.5466 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.5794 -0.5618 + 10 0.0000 0.0000 0.0000 0.0000 0.5618 0.5794 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 368.3051 -368.3051 0.0000 0.0000 + 10 -368.3051 368.3051 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.8630 0.8630 0.5754 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0904 0.0904 0.0603 + 9 -0.4738 -0.4454 0.0000 0.9191 0.6127 + 10 -0.4454 -0.4738 0.0000 0.9191 0.6127 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 3.6130 eV 343.16 nm f=0.0000 =2.000 + 1A -> 2A -0.71487 + 1A -> 4A 0.23370 + 1B -> 2B 0.71487 + 1B -> 4B -0.23370 + 1A <- 2A -0.23044 + 1A <- 4A 0.12010 + 1B <- 2B 0.23044 + 1B <- 4B -0.12010 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.970996548066 + 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 9.4637 eV 131.01 nm f=0.5812 =0.000 + 1A -> 2A 0.70996 + 1B -> 2B 0.70996 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.7488 eV 105.53 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 13.6674 eV 90.72 nm f=0.0000 =0.000 + 1A -> 3A 0.70763 + 1B -> 3B 0.70763 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 14.3720 eV 86.27 nm f=0.0000 =2.000 + 1A -> 2A -0.20797 + 1A -> 4A -0.67408 + 1B -> 2B 0.20797 + 1B -> 4B 0.67408 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.5969 eV 84.94 nm f=0.0000 =2.000 + 1A -> 5A -0.69753 + 1A -> 6A 0.11392 + 1B -> 5B 0.67320 + 1B -> 6B -0.21524 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.5969 eV 84.94 nm f=0.0000 =2.000 + 1A -> 5A 0.11392 + 1A -> 6A 0.69753 + 1B -> 5B -0.21524 + 1B -> 6B -0.67320 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 16.7883 eV 73.85 nm f=0.0579 =0.000 + 1A -> 4A -0.70544 + 1B -> 4B -0.70544 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 17.3545 eV 71.44 nm f=0.7089 =0.000 + 1A -> 5A -0.69746 + 1A -> 6A 0.12055 + 1B -> 5B -0.67216 + 1B -> 6B 0.22179 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 17.3545 eV 71.44 nm f=0.7089 =0.000 + 1A -> 5A -0.12055 + 1A -> 6A -0.69746 + 1B -> 5B -0.22179 + 1B -> 6B -0.67216 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:39:02 2021, MaxMem= 33554432 cpu: 7.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 15 2.362158 + Leave Link 108 at Mon Jan 11 09:39:03 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 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 Mon Jan 11 09:39:03 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 0.4233417669 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:39:03 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 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 Mon Jan 11 09:39:03 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:39:03 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:39:03 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.10587587458573 + Leave Link 401 at Mon Jan 11 09:39:03 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.09411682645000 + DIIS: error= 3.35D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.09411682645000 IErMin= 1 ErrMin= 3.35D-03 + ErrMax= 3.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-04 BMatP= 3.71D-04 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.35D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.732 Goal= None Shift= 0.000 + Gap= 1.732 Goal= None Shift= 0.000 + GapD= 1.732 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=9.00D-05 MaxDP=1.62D-03 OVMax= 7.57D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.09422247416931 Delta-E= -0.000105647719 Rises=F Damp=F + DIIS: error= 1.58D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.09422247416931 IErMin= 2 ErrMin= 1.58D-04 + ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 3.71D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 + Coeff-Com: -0.121D-01 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.121D-01 0.101D+01 + Gap= 0.398 Goal= None Shift= 0.000 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=6.12D-06 MaxDP=1.45D-04 DE=-1.06D-04 OVMax= 2.98D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.09422255514647 Delta-E= -0.000000080977 Rises=F Damp=F + DIIS: error= 1.15D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.09422255514647 IErMin= 1 ErrMin= 1.15D-05 + ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-09 BMatP= 5.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.398 Goal= None Shift= 0.000 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=6.12D-06 MaxDP=1.45D-04 DE=-8.10D-08 OVMax= 3.63D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.09422255795059 Delta-E= -0.000000002804 Rises=F Damp=F + DIIS: error= 1.49D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.09422255795059 IErMin= 2 ErrMin= 1.49D-06 + ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-11 BMatP= 5.55D-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= 0.398 Goal= None Shift= 0.000 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.69D-07 MaxDP=3.11D-06 DE=-2.80D-09 OVMax= 5.77D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.09422255800507 Delta-E= -0.000000000054 Rises=F Damp=F + DIIS: error= 4.80D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.09422255800507 IErMin= 3 ErrMin= 4.80D-08 + ErrMax= 4.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 9.29D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D-01-0.111D+00 0.110D+01 + Coeff: 0.121D-01-0.111D+00 0.110D+01 + Gap= 0.398 Goal= None Shift= 0.000 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=7.07D-09 MaxDP=1.10D-07 DE=-5.45D-11 OVMax= 1.67D-07 + + SCF Done: E(UBHandHLYP) = -1.09422255801 A.U. after 5 cycles + NFock= 5 Conv=0.71D-08 -V/T= 2.3129 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.334542814798D-01 PE=-2.833482493758D+00 EE= 4.824638874010D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:39:04 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.17224263D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.17224263D+02 + + Leave Link 801 at Mon Jan 11 09:39:04 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 2.915792928810220 + Root 2 : 9.152278785444935 + Root 3 : 11.644572286131070 + Root 4 : 13.549042640990160 + Root 5 : 14.093749815718510 + Root 6 : 14.448433237496340 + Root 7 : 14.448433237507030 + Root 8 : 16.409425800328730 + Root 9 : 17.175883152027660 + Root 10 : 17.175883152040780 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.004465815429603 + Root 4 not converged, maximum delta is 0.003896989384642 + Root 5 not converged, maximum delta is 0.002095447235108 + Root 6 not converged, maximum delta is 0.004705985090978 + Root 7 not converged, maximum delta is 0.004705985090937 + Root 8 not converged, maximum delta is 0.001673179050784 + Root 9 not converged, maximum delta is 0.012398253731741 + Root 10 not converged, maximum delta is 0.012398253731710 + Excitation Energies [eV] at current iteration: + Root 1 : 2.915543752931820 Change is -0.000249175878400 + Root 2 : 9.152147763454472 Change is -0.000131021990462 + Root 3 : 11.643551450610470 Change is -0.001020835520602 + Root 4 : 13.547739899916170 Change is -0.001302741073987 + Root 5 : 14.091490891661160 Change is -0.002258924057353 + Root 6 : 14.448322087356110 Change is -0.000111150140235 + Root 7 : 14.448322087366880 Change is -0.000111150140153 + Root 8 : 16.408093748128240 Change is -0.001332052200492 + Root 9 : 17.175429865643950 Change is -0.000453286383707 + Root 10 : 17.175429865656160 Change is -0.000453286384625 + Iteration 3 Dimension 56 NMult 40 NNew 16 + CISAX will form 16 AO SS matrices at one time. + NMat= 16 NSing= 16 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001056729678805 + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.164117993927473 + Root 7 not converged, maximum delta is 0.164117993927329 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.041119881109435 + Root 10 not converged, maximum delta is 0.041119881109471 + Excitation Energies [eV] at current iteration: + Root 1 : 2.915543640764449 Change is -0.000000112167370 + Root 2 : 9.152147715044023 Change is -0.000000048410449 + Root 3 : 11.643517246197810 Change is -0.000034204412665 + Root 4 : 13.547717636920030 Change is -0.000022262996147 + Root 5 : 14.091486681411710 Change is -0.000004210249454 + Root 6 : 14.448321827506050 Change is -0.000000259850052 + Root 7 : 14.448321827514880 Change is -0.000000259851992 + Root 8 : 16.408090040970250 Change is -0.000003707157984 + Root 9 : 17.175427672053490 Change is -0.000002193590464 + Root 10 : 17.175427672066210 Change is -0.000002193589950 + Iteration 4 Dimension 60 NMult 56 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 0.324586269552540 + Root 7 not converged, maximum delta is 0.324586269552469 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.450765548334264 + Root 10 not converged, maximum delta is 0.450765548333782 + Excitation Energies [eV] at current iteration: + Root 1 : 2.915543640764477 Change is 0.000000000000028 + Root 2 : 9.152147715044112 Change is 0.000000000000089 + Root 3 : 11.643516981890510 Change is -0.000000264307297 + Root 4 : 13.547717636920050 Change is 0.000000000000024 + Root 5 : 14.091486681411740 Change is 0.000000000000039 + Root 6 : 14.448321827424640 Change is -0.000000000081415 + Root 7 : 14.448321827433410 Change is -0.000000000081478 + Root 8 : 16.408090040970340 Change is 0.000000000000085 + Root 9 : 17.175427670706180 Change is -0.000000001347310 + Root 10 : 17.175427670706230 Change is -0.000000001359971 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.208 Y2= 0.208 X2-Y2-1= 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= 1.025 Y2= 0.025 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.005 Y2= 0.005 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 1.11D-15 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.012 Y2= 0.012 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.6220 2.6308 0.5899 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.3344 0.1118 0.0450 + 9 -0.9589 -0.8821 0.0000 1.6977 0.7144 + 10 -0.8821 0.9589 0.0000 1.6977 0.7144 + 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 -0.5399 0.2915 0.5779 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.2119 0.0449 0.0497 + 9 0.5202 0.4786 0.0000 0.4997 0.5278 + 10 0.4786 -0.5202 0.0000 0.4997 0.5278 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.5652 0.6144 0.0000 + 10 0.6144 0.5652 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 -1.2754 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.8496 -0.8496 -0.7331 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 -0.5006 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.6144 0.5652 + 10 0.0000 0.0000 0.0000 0.0000 0.5652 -0.6144 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 -383.2981 383.2981 0.0000 0.0000 + 10 383.2981 -383.2981 0.0000 0.0000 + 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 -0.8758 0.8758 0.5839 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0709 0.0709 0.0472 + 9 -0.4989 -0.4222 0.0000 0.9210 0.6140 + 10 -0.4222 -0.4989 0.0000 0.9210 0.6140 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 2.9155 eV 425.25 nm f=0.0000 =2.000 + 1A -> 2A -0.73752 + 1A -> 4A 0.23626 + 1B -> 2B 0.73752 + 1B -> 4B -0.23626 + 1A <- 2A -0.28790 + 1A <- 4A 0.13648 + 1B <- 2B 0.28790 + 1B <- 4B -0.13648 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.987078296041 + 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 9.1521 eV 135.47 nm f=0.5899 =0.000 + 1A -> 2A 0.71092 + 1B -> 2B 0.71092 + 1A <- 2A -0.10039 + 1B <- 2B -0.10039 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.6435 eV 106.48 nm f=0.0000 =2.000 + 1A -> 3A -0.70452 + 1B -> 3B 0.70452 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 13.5477 eV 91.52 nm f=0.0000 =0.000 + 1A -> 3A 0.70761 + 1B -> 3B 0.70761 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 14.0915 eV 87.99 nm f=0.0000 =2.000 + 1A -> 2A -0.20060 + 1A -> 4A -0.67651 + 1B -> 2B 0.20060 + 1B -> 4B 0.67651 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.4483 eV 85.81 nm f=0.0000 =2.000 + 1A -> 5A -0.29025 + 1A -> 6A 0.64449 + 1B -> 5B -0.64449 + 1B -> 6B 0.29025 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.4483 eV 85.81 nm f=0.0000 =2.000 + 1A -> 5A 0.64449 + 1A -> 6A 0.29025 + 1B -> 5B -0.29025 + 1B -> 6B -0.64449 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 16.4081 eV 75.56 nm f=0.0450 =0.000 + 1A -> 4A -0.70511 + 1B -> 4B -0.70511 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 17.1754 eV 72.19 nm f=0.7144 =0.000 + 1A -> 5A -0.70778 + 1B -> 6B -0.70778 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 17.1754 eV 72.19 nm f=0.7144 =0.000 + 1A -> 6A 0.70778 + 1B -> 5B 0.70778 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 8.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 16 2.456644 + Leave Link 108 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 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 Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.4070593912 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 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 Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.09706373574554 + Leave Link 401 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.08467808769537 + DIIS: error= 3.18D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.08467808769537 IErMin= 1 ErrMin= 3.18D-03 + ErrMax= 3.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-04 BMatP= 3.15D-04 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.18D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.686 Goal= None Shift= 0.000 + Gap= 1.686 Goal= None Shift= 0.000 + GapD= 1.686 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=8.75D-05 MaxDP=1.63D-03 OVMax= 7.15D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.08477077577031 Delta-E= -0.000092688075 Rises=F Damp=F + DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.08477077577031 IErMin= 2 ErrMin= 1.37D-04 + ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-07 BMatP= 3.15D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 + Coeff-Com: -0.140D-01 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.140D-01 0.101D+01 + Gap= 0.383 Goal= None Shift= 0.000 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=6.20D-06 MaxDP=1.47D-04 DE=-9.27D-05 OVMax= 2.88D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.08477114113164 Delta-E= -0.000000365361 Rises=F Damp=F + DIIS: error= 1.07D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.08477114113164 IErMin= 1 ErrMin= 1.07D-05 + ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-09 BMatP= 4.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.383 Goal= None Shift= 0.000 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=6.20D-06 MaxDP=1.47D-04 DE=-3.65D-07 OVMax= 3.48D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.08477114364203 Delta-E= -0.000000002510 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.08477114364203 IErMin= 2 ErrMin= 1.35D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-11 BMatP= 4.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D+00 0.114D+01 + Coeff: -0.143D+00 0.114D+01 + Gap= 0.383 Goal= None Shift= 0.000 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=1.70D-07 MaxDP=3.15D-06 DE=-2.51D-09 OVMax= 5.60D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.08477114369146 Delta-E= -0.000000000049 Rises=F Damp=F + DIIS: error= 4.30D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.08477114369146 IErMin= 3 ErrMin= 4.30D-08 + ErrMax= 4.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-14 BMatP= 8.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D-01-0.114D+00 0.110D+01 + Coeff: 0.132D-01-0.114D+00 0.110D+01 + Gap= 0.383 Goal= None Shift= 0.000 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=6.20D-09 MaxDP=9.92D-08 DE=-4.94D-11 OVMax= 1.37D-07 + + SCF Done: E(UBHandHLYP) = -1.08477114369 A.U. after 5 cycles + NFock= 5 Conv=0.62D-08 -V/T= 2.3259 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.181623886577D-01 PE=-2.782269061725D+00 EE= 4.722761381528D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:39:15 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.16361011D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.16361011D+02 + + Leave Link 801 at Mon Jan 11 09:39:15 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 2.155740077774051 + Root 2 : 8.850952156784736 + Root 3 : 11.548222279529470 + Root 4 : 13.437381175959210 + Root 5 : 13.833371084005030 + Root 6 : 14.315687912723430 + Root 7 : 14.315687912733500 + Root 8 : 16.055939871079200 + Root 9 : 17.010963238861890 + Root 10 : 17.010963238877980 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.004585450329856 + Root 4 not converged, maximum delta is 0.004234479517937 + Root 5 not converged, maximum delta is 0.001225473922195 + Root 6 not converged, maximum delta is 0.003083443099229 + Root 7 not converged, maximum delta is 0.003083443099233 + Root 8 not converged, maximum delta is 0.001480670575488 + Root 9 not converged, maximum delta is 0.006798607101212 + Root 10 not converged, maximum delta is 0.006798607101212 + Excitation Energies [eV] at current iteration: + Root 1 : 2.155275029082715 Change is -0.000465048691336 + Root 2 : 8.850876634546994 Change is -0.000075522237742 + Root 3 : 11.547205758667920 Change is -0.001016520861547 + Root 4 : 13.436099155357910 Change is -0.001282020601300 + Root 5 : 13.832222073187700 Change is -0.001149010817329 + Root 6 : 14.315582628194580 Change is -0.000105284528851 + Root 7 : 14.315582628204680 Change is -0.000105284528818 + Root 8 : 16.054652570644560 Change is -0.001287300434645 + Root 9 : 17.010491291399760 Change is -0.000471947462137 + Root 10 : 17.010491291416270 Change is -0.000471947461711 + Iteration 3 Dimension 56 NMult 40 NNew 16 + CISAX will form 16 AO SS matrices at one time. + NMat= 16 NSing= 16 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001117938373922 + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.174353956335648 + Root 7 not converged, maximum delta is 0.174353956335618 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.038621824524836 + Root 10 not converged, maximum delta is 0.038621824524811 + Excitation Energies [eV] at current iteration: + Root 1 : 2.155274927823500 Change is -0.000000101259215 + Root 2 : 8.850876618307696 Change is -0.000000016239298 + Root 3 : 11.547169704188230 Change is -0.000036054479692 + Root 4 : 13.436079095500750 Change is -0.000020059857161 + Root 5 : 13.832220419544560 Change is -0.000001653643136 + Root 6 : 14.315582399767900 Change is -0.000000228426680 + Root 7 : 14.315582399775920 Change is -0.000000228428762 + Root 8 : 16.054648330950290 Change is -0.000004239694260 + Root 9 : 17.010488995157400 Change is -0.000002296242358 + Root 10 : 17.010488995174100 Change is -0.000002296242173 + Iteration 4 Dimension 60 NMult 56 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 0.097741189758441 + Root 7 not converged, maximum delta is 0.097741189758362 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.037904911951438 + Root 10 not converged, maximum delta is 0.037904911951429 + Excitation Energies [eV] at current iteration: + Root 1 : 2.155274927824568 Change is 0.000000000001068 + Root 2 : 8.850876618307771 Change is 0.000000000000074 + Root 3 : 11.547169315277670 Change is -0.000000388910553 + Root 4 : 13.436079095500750 Change is 0.000000000000000 + Root 5 : 13.832220419543740 Change is -0.000000000000825 + Root 6 : 14.315582399767050 Change is -0.000000000000849 + Root 7 : 14.315582399776550 Change is 0.000000000000631 + Root 8 : 16.054648330950300 Change is 0.000000000000006 + Root 9 : 17.010488990765790 Change is -0.000000004391606 + Root 10 : 17.010488990781710 Change is -0.000000004392389 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.350 Y2= 0.350 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= 1.030 Y2= 0.030 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= 1.002 Y2= 0.002 X2-Y2-1=-9.99D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.005 Y2= 0.005 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.013 Y2= 0.013 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= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-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 1.6586 2.7508 0.5965 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.2932 0.0860 0.0338 + 9 -1.3128 0.0551 0.0000 1.7264 0.7195 + 10 -0.0551 -1.3128 0.0000 1.7264 0.7195 + 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 -0.5338 0.2849 0.5840 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.1840 0.0338 0.0382 + 9 0.7014 -0.0294 0.0000 0.4929 0.5256 + 10 0.0294 0.7014 0.0000 0.4929 0.5256 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 0.0362 0.8616 0.0000 + 10 -0.8616 0.0362 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 -1.3113 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.8591 -0.8591 -0.7386 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 -0.4520 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.8616 -0.0362 + 10 0.0000 0.0000 0.0000 0.0000 0.0362 0.8616 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 33.5718 -33.5718 0.0000 0.0000 + 10 -33.5718 33.5718 0.0000 0.0000 + 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 -0.8853 0.8853 0.5902 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0539 0.0539 0.0360 + 9 -0.9208 -0.0016 0.0000 0.9224 0.6150 + 10 -0.0016 -0.9208 0.0000 0.9224 0.6150 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 2.1553 eV 575.26 nm f=0.0000 =2.000 + 1A -> 2A -0.78051 + 1A -> 4A 0.24684 + 1B -> 2B 0.78051 + 1B -> 4B -0.24684 + 1A <- 2A -0.38102 + 1A <- 4A 0.16311 + 1B <- 2B 0.38102 + 1B <- 4B -0.16311 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.00556624405 + 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 8.8509 eV 140.08 nm f=0.5965 =0.000 + 1A -> 2A 0.71212 + 1B -> 2B 0.71212 + 1A <- 2A -0.10986 + 1B <- 2B -0.10986 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.5472 eV 107.37 nm f=0.0000 =2.000 + 1A -> 3A -0.70461 + 1B -> 3B 0.70461 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 13.4361 eV 92.28 nm f=0.0000 =0.000 + 1A -> 3A 0.70758 + 1B -> 3B 0.70758 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 13.8322 eV 89.63 nm f=0.0000 =2.000 + 1A -> 2A -0.19330 + 1A -> 4A -0.67882 + 1B -> 2B 0.19330 + 1B -> 4B 0.67882 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.3156 eV 86.61 nm f=0.0000 =2.000 + 1A -> 5A -0.46371 + 1A -> 6A -0.53353 + 1B -> 5B 0.46371 + 1B -> 6B 0.53353 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.3156 eV 86.61 nm f=0.0000 =2.000 + 1A -> 5A 0.53353 + 1A -> 6A -0.46371 + 1B -> 5B -0.53353 + 1B -> 6B 0.46371 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 16.0546 eV 77.23 nm f=0.0338 =0.000 + 1A -> 4A -0.70486 + 1B -> 4B -0.70486 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 17.0105 eV 72.89 nm f=0.7195 =0.000 + 1A -> 5A -0.43283 + 1A -> 6A -0.56002 + 1B -> 5B -0.43282 + 1B -> 6B -0.56003 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 17.0105 eV 72.89 nm f=0.7195 =0.000 + 1A -> 5A -0.56002 + 1A -> 6A 0.43283 + 1B -> 5B -0.56003 + 1B -> 6B 0.43282 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:39:25 2021, MaxMem= 33554432 cpu: 8.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 17 2.551130 + Leave Link 108 at Mon Jan 11 09:39:25 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.350000( 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 Mon Jan 11 09:39:25 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.3919831175 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:39:26 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= 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 Mon Jan 11 09:39:26 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:39:26 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:39:26 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.08851561275559 + Leave Link 401 at Mon Jan 11 09:39:27 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=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.07538937019035 + DIIS: error= 3.02D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.07538937019035 IErMin= 1 ErrMin= 3.02D-03 + ErrMax= 3.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-04 BMatP= 2.69D-04 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.02D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.648 Goal= None Shift= 0.000 + Gap= 1.648 Goal= None Shift= 0.000 + GapD= 1.648 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=8.49D-05 MaxDP=1.63D-03 OVMax= 6.75D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.07547070634048 Delta-E= -0.000081336150 Rises=F Damp=F + DIIS: error= 1.19D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.07547070634048 IErMin= 2 ErrMin= 1.19D-04 + ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 2.69D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 + Coeff-Com: -0.158D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.158D-01 0.102D+01 + Gap= 0.367 Goal= None Shift= 0.000 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=6.29D-06 MaxDP=1.48D-04 DE=-8.13D-05 OVMax= 2.80D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.07547119107013 Delta-E= -0.000000484730 Rises=F Damp=F + DIIS: error= 1.00D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.07547119107013 IErMin= 1 ErrMin= 1.00D-05 + ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-09 BMatP= 4.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.367 Goal= None Shift= 0.000 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=6.29D-06 MaxDP=1.48D-04 DE=-4.85D-07 OVMax= 3.36D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.07547119334469 Delta-E= -0.000000002275 Rises=F Damp=F + DIIS: error= 1.24D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.07547119334469 IErMin= 2 ErrMin= 1.24D-06 + ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-11 BMatP= 4.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.140D+00 0.114D+01 + Coeff: -0.140D+00 0.114D+01 + Gap= 0.367 Goal= None Shift= 0.000 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=1.67D-07 MaxDP=3.19D-06 DE=-2.27D-09 OVMax= 5.40D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.07547119338955 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 4.04D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.07547119338955 IErMin= 3 ErrMin= 4.04D-08 + ErrMax= 4.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-14 BMatP= 7.18D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D-01-0.988D-01 0.109D+01 + Coeff: 0.106D-01-0.988D-01 0.109D+01 + Gap= 0.367 Goal= None Shift= 0.000 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=6.52D-09 MaxDP=1.07D-07 DE=-4.49D-11 OVMax= 1.43D-07 + + SCF Done: E(UBHandHLYP) = -1.07547119339 A.U. after 5 cycles + NFock= 5 Conv=0.65D-08 -V/T= 2.3368 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 8.045407835202D-01 PE=-2.734542517016D+00 EE= 4.625474226324D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:39:28 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.15532553D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.15532553D+02 + + Leave Link 801 at Mon Jan 11 09:39:28 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 1.186287388859414 + Root 2 : 8.559786669171425 + Root 3 : 11.459916256770200 + Root 4 : 13.333039520442850 + Root 5 : 13.592951888926530 + Root 6 : 14.197852065235500 + Root 7 : 14.197852065246250 + Root 8 : 15.727356305980460 + Root 9 : 16.859213577211480 + Root 10 : 16.859213577226710 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001015980317035 + Root 2 has converged. + Root 3 not converged, maximum delta is 0.004689545110466 + Root 4 not converged, maximum delta is 0.004414680205995 + Root 5 not converged, maximum delta is 0.001156858762797 + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.001308041836561 + Root 9 not converged, maximum delta is 0.001320573701231 + Root 10 not converged, maximum delta is 0.001320573701270 + Excitation Energies [eV] at current iteration: + Root 1 : 1.185747923771283 Change is -0.000539465088131 + Root 2 : 8.559729011102515 Change is -0.000057658068909 + Root 3 : 11.458936128063880 Change is -0.000980128706325 + Root 4 : 13.331772887010210 Change is -0.001266633432646 + Root 5 : 13.592222592659010 Change is -0.000729296267518 + Root 6 : 14.197692170156890 Change is -0.000159895078609 + Root 7 : 14.197692170167850 Change is -0.000159895078394 + Root 8 : 15.726616441339000 Change is -0.000739864641454 + Root 9 : 16.858853501735570 Change is -0.000360075475917 + Root 10 : 16.858853501750340 Change is -0.000360075476380 + Iteration 3 Dimension 54 NMult 40 NNew 14 + CISAX will form 14 AO SS matrices at one time. + NMat= 14 NSing= 14 JSym2X= 0. + DSYEVD-2 returned Info= 109 IAlg= 4 N= 54 NDim= 54 NE2= 449754 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001132497382445 + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.104780260920512 + Root 7 not converged, maximum delta is 0.104780260920355 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.355765613679749 + Root 10 not converged, maximum delta is 0.355765613679466 + Excitation Energies [eV] at current iteration: + Root 1 : 1.185747642767502 Change is -0.000000281003781 + Root 2 : 8.559729002589332 Change is -0.000000008513183 + Root 3 : 11.458900141409970 Change is -0.000035986653908 + Root 4 : 13.331751920193790 Change is -0.000020966816417 + Root 5 : 13.592221087036000 Change is -0.000001505623017 + Root 6 : 14.197692113995960 Change is -0.000000056160927 + Root 7 : 14.197692114006680 Change is -0.000000056161175 + Root 8 : 15.726612869108250 Change is -0.000003572230756 + Root 9 : 16.858851574815840 Change is -0.000001926919729 + Root 10 : 16.858851574821240 Change is -0.000001926929100 + Iteration 4 Dimension 62 NMult 54 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 0.224685384472746 + Root 7 not converged, maximum delta is 0.224685384472577 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.050058938174509 + Root 10 not converged, maximum delta is 0.050058938174578 + Excitation Energies [eV] at current iteration: + Root 1 : 1.185747642767779 Change is 0.000000000000277 + Root 2 : 8.559729002589398 Change is 0.000000000000066 + Root 3 : 11.458899628475990 Change is -0.000000512933982 + Root 4 : 13.331751920193810 Change is 0.000000000000020 + Root 5 : 13.592221087036000 Change is 0.000000000000006 + Root 6 : 14.197691856778900 Change is -0.000000257217062 + Root 7 : 14.197691856788910 Change is -0.000000257217769 + Root 8 : 15.726612869108220 Change is -0.000000000000027 + Root 9 : 16.858851571756950 Change is -0.000000003058891 + Root 10 : 16.858851571758970 Change is -0.000000003062263 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.860 Y2= 0.860 X2-Y2-1=-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= 1.034 Y2= 0.034 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.006 Y2= 0.006 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.013 Y2= 0.013 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 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 1.6929 2.8659 0.6010 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.2519 0.0635 0.0245 + 9 0.8479 -1.0171 0.0000 1.7535 0.7242 + 10 -1.0171 -0.8479 0.0000 1.7535 0.7242 + 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 -0.5268 0.2775 0.5881 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.1573 0.0247 0.0285 + 9 -0.4465 0.5356 0.0000 0.4862 0.5232 + 10 0.5356 0.4465 0.0000 0.4862 0.5232 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.6832 -0.5696 0.0000 + 10 -0.5696 0.6832 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 -1.3439 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.8678 -0.8678 -0.7440 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 -0.4012 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 -0.5696 0.6832 + 10 0.0000 0.0000 0.0000 0.0000 0.6832 0.5696 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 409.6566 -409.6566 0.0000 0.0000 + 10 -409.6566 409.6566 0.0000 0.0000 + 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 -0.8918 0.8918 0.5945 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0396 0.0396 0.0264 + 9 -0.3786 -0.5447 0.0000 0.9234 0.6156 + 10 -0.5447 -0.3786 0.0000 0.9234 0.6156 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym 1.1857 eV 1045.62 nm f=0.0000 =2.000 + 1A -> 2A -0.91530 + 1A -> 4A 0.29152 + 1B -> 2B 0.91530 + 1B -> 4B -0.29152 + 1A <- 2A -0.60905 + 1A <- 4A 0.23098 + 1B <- 2B 0.60905 + 1B <- 4B -0.23098 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.03189576743 + 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 8.5597 eV 144.85 nm f=0.6010 =0.000 + 1A -> 2A 0.71358 + 1B -> 2B 0.71358 + 1A <- 2A -0.11964 + 1B <- 2B -0.11964 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.4589 eV 108.20 nm f=0.0000 =2.000 + 1A -> 3A -0.70471 + 1B -> 3B 0.70471 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 13.3318 eV 93.00 nm f=0.0000 =0.000 + 1A -> 3A 0.70754 + 1B -> 3B 0.70754 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 13.5922 eV 91.22 nm f=0.0000 =2.000 + 1A -> 2A -0.18620 + 1A -> 4A -0.68097 + 1B -> 2B 0.18620 + 1B -> 4B 0.68097 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.1977 eV 87.33 nm f=0.0000 =2.000 + 1A -> 5A 0.53021 + 1A -> 6A -0.46757 + 1B -> 5B 0.46762 + 1B -> 6B -0.53017 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.1977 eV 87.33 nm f=0.0000 =2.000 + 1A -> 5A 0.46757 + 1A -> 6A 0.53021 + 1B -> 5B -0.53017 + 1B -> 6B -0.46762 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 15.7266 eV 78.84 nm f=0.0245 =0.000 + 1A -> 2A 0.10059 + 1A -> 4A -0.70467 + 1B -> 2B 0.10059 + 1B -> 4B -0.70467 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.8589 eV 73.54 nm f=0.7242 =0.000 + 1A -> 5A -0.69692 + 1A -> 6A 0.12352 + 1B -> 5B 0.12358 + 1B -> 6B -0.69691 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.8589 eV 73.54 nm f=0.7242 =0.000 + 1A -> 5A -0.12352 + 1A -> 6A -0.69692 + 1B -> 5B -0.69691 + 1B -> 6B -0.12358 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:39:38 2021, MaxMem= 33554432 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 18 2.645617 + Leave Link 108 at Mon Jan 11 09:39:38 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 Mon Jan 11 09:39:38 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= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:39:38 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 Mon Jan 11 09:39:39 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:39:39 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:39:39 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.08025478065608 + Leave Link 401 at Mon Jan 11 09:39:39 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=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.06629205585517 + DIIS: error= 2.86D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.06629205585517 IErMin= 1 ErrMin= 2.86D-03 + ErrMax= 2.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 2.29D-04 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.86D-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=8.22D-05 MaxDP=1.63D-03 OVMax= 6.37D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.06636344800726 Delta-E= -0.000071392152 Rises=F Damp=F + DIIS: error= 1.02D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.06636344800726 IErMin= 2 ErrMin= 1.02D-04 + ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 2.29D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 + Coeff-Com: -0.173D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.173D-01 0.102D+01 + Gap= 0.353 Goal= None Shift= 0.000 + Gap= 0.353 Goal= None Shift= 0.000 + RMSDP=6.36D-06 MaxDP=1.48D-04 DE=-7.14D-05 OVMax= 2.73D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.06636365665538 Delta-E= -0.000000208648 Rises=F Damp=F + DIIS: error= 9.14D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.06636365665538 IErMin= 1 ErrMin= 9.14D-06 + ErrMax= 9.14D-06 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= 0.353 Goal= None Shift= 0.000 + Gap= 0.353 Goal= None Shift= 0.000 + RMSDP=6.36D-06 MaxDP=1.48D-04 DE=-2.09D-07 OVMax= 3.24D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.06636365872791 Delta-E= -0.000000002073 Rises=F Damp=F + DIIS: error= 1.13D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.06636365872791 IErMin= 2 ErrMin= 1.13D-06 + ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-11 BMatP= 3.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D+00 0.113D+01 + Coeff: -0.131D+00 0.113D+01 + Gap= 0.353 Goal= None Shift= 0.000 + Gap= 0.353 Goal= None Shift= 0.000 + RMSDP=1.63D-07 MaxDP=3.22D-06 DE=-2.07D-09 OVMax= 5.16D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.06636365876854 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 3.76D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.06636365876854 IErMin= 3 ErrMin= 3.76D-08 + ErrMax= 3.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-14 BMatP= 6.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.774D-02-0.866D-01 0.108D+01 + Coeff: 0.774D-02-0.866D-01 0.108D+01 + Gap= 0.353 Goal= None Shift= 0.000 + Gap= 0.353 Goal= None Shift= 0.000 + RMSDP=7.70D-09 MaxDP=1.31D-07 DE=-4.06D-11 OVMax= 1.75D-07 + + SCF Done: E(UBHandHLYP) = -1.06636365877 A.U. after 5 cycles + NFock= 5 Conv=0.77D-08 -V/T= 2.3457 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.924379507314D-01 PE=-2.690035345469D+00 EE= 4.532500155471D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:39:40 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.14737340D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.14737340D+02 + + Leave Link 801 at Mon Jan 11 09:39:40 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 9 was old state 10 + New state 10 was old state 9 + Excitation Energies [eV] at current iteration: + Root 1 : -1.137075892713325 + Root 2 : 8.278624491060755 + Root 3 : 11.379011013397910 + Root 4 : 13.235378942756460 + Root 5 : 13.370278058977090 + Root 6 : 14.093795192165680 + Root 7 : 14.093795192177050 + Root 8 : 15.423150199318290 + Root 9 : 16.720059714056080 + Root 10 : 16.720059714069590 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.004567926574226 + Root 4 not converged, maximum delta is 0.004521118513776 + Root 5 not converged, maximum delta is 0.001411347578134 + Root 6 not converged, maximum delta is 0.004883688828370 + Root 7 not converged, maximum delta is 0.004883688828355 + Root 8 not converged, maximum delta is 0.001074495365599 + Root 9 not converged, maximum delta is 0.047840005802411 + Root 10 not converged, maximum delta is 0.047840005802400 + Excitation Energies [eV] at current iteration: + Root 1 : -1.137235138022394 Change is -0.000159245309068 + Root 2 : 8.278569582533381 Change is -0.000054908527375 + Root 3 : 11.378027295266410 Change is -0.000983718131499 + Root 4 : 13.234129671336310 Change is -0.001249271420155 + Root 5 : 13.369820723706760 Change is -0.000457335270322 + Root 6 : 14.093594232380890 Change is -0.000200959784798 + Root 7 : 14.093594232393250 Change is -0.000200959783795 + Root 8 : 15.422643657859770 Change is -0.000506541458529 + Root 9 : 16.719637242195650 Change is -0.000422471860433 + Root 10 : 16.719637242208260 Change is -0.000422471861330 + Iteration 3 Dimension 56 NMult 40 NNew 16 + CISAX will form 16 AO SS matrices at one time. + NMat= 16 NSing= 16 JSym2X= 0. + DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV. + DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001268427083934 + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.033645111626498 + Root 7 not converged, maximum delta is 0.033645111626582 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.054874188507029 + Root 10 not converged, maximum delta is 0.054874188507087 + Excitation Energies [eV] at current iteration: + Root 1 : -1.137234093389990 Change is 0.000001044632404 + Root 2 : 8.278569544850376 Change is -0.000000037683006 + Root 3 : 11.377988222018470 Change is -0.000039073247939 + Root 4 : 13.234107888142770 Change is -0.000021783193539 + Root 5 : 13.369820441008190 Change is -0.000000282698570 + Root 6 : 14.093593832388440 Change is -0.000000399992443 + Root 7 : 14.093593832400140 Change is -0.000000399993107 + Root 8 : 15.422640498440630 Change is -0.000003159419132 + Root 9 : 16.719635653630500 Change is -0.000001588565151 + Root 10 : 16.719635653642910 Change is -0.000001588565351 + Iteration 4 Dimension 62 NMult 56 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.023887470714276 + Root 7 not converged, maximum delta is 0.023887470714392 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.149899543488278 + Root 10 not converged, maximum delta is 0.149899543488310 + Excitation Energies [eV] at current iteration: + Root 1 : -1.137234093390636 Change is -0.000000000000646 + Root 2 : 8.278569544850523 Change is 0.000000000000148 + Root 3 : 11.377987564132580 Change is -0.000000657885897 + Root 4 : 13.234107888142740 Change is -0.000000000000029 + Root 5 : 13.369820441008040 Change is -0.000000000000153 + Root 6 : 14.093593831381730 Change is -0.000000001006711 + Root 7 : 14.093593831393190 Change is -0.000000001006956 + Root 8 : 15.422640498440450 Change is -0.000000000000184 + Root 9 : 16.719635649171910 Change is -0.000000004458586 + Root 10 : 16.719635649184030 Change is -0.000000004458873 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.836 Y2= 0.836 X2-Y2-1= 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= 1.039 Y2= 0.039 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.006 Y2= 0.006 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= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.014 Y2= 0.014 X2-Y2-1=-9.99D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.7251 2.9759 0.6036 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.2109 0.0445 0.0168 + 9 -1.3187 -0.2003 0.0000 1.7790 0.7287 + 10 0.2003 -1.3187 0.0000 1.7790 0.7287 + 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 -0.5190 0.2694 0.5903 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.1319 0.0174 0.0205 + 9 0.6848 0.1040 0.0000 0.4798 0.5206 + 10 -0.1040 0.6848 0.0000 0.4798 0.5206 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.1376 0.9059 0.0000 + 10 -0.9059 -0.1376 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 -1.3731 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.8759 -0.8759 -0.7494 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 -0.3490 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.9059 0.1376 + 10 0.0000 0.0000 0.0000 0.0000 -0.1376 0.9059 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 -128.2828 128.2828 0.0000 0.0000 + 10 128.2828 -128.2828 0.0000 0.0000 + 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 -0.8953 0.8953 0.5969 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0278 0.0278 0.0185 + 9 -0.9030 -0.0208 0.0000 0.9239 0.6159 + 10 -0.0208 -0.9030 0.0000 0.9239 0.6159 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.1372 eV -1090.23 nm f=-0.0000 =2.000 + 1A -> 2A -0.91218 + 1A -> 4A 0.28114 + 1B -> 2B 0.91218 + 1B -> 4B -0.28114 + 1A <- 2A -0.60221 + 1A <- 4A 0.22340 + 1B <- 2B 0.60221 + 1B <- 4B -0.22340 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.10815624452 + 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 8.2786 eV 149.77 nm f=0.6036 =0.000 + 1A -> 2A 0.71528 + 1B -> 2B 0.71528 + 1A <- 2A -0.12968 + 1B <- 2B -0.12968 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.3780 eV 108.97 nm f=0.0000 =2.000 + 1A -> 3A -0.70480 + 1B -> 3B 0.70480 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 13.2341 eV 93.69 nm f=0.0000 =0.000 + 1A -> 3A 0.70751 + 1B -> 3B 0.70751 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 13.3698 eV 92.73 nm f=0.0000 =2.000 + 1A -> 2A -0.17940 + 1A -> 4A -0.68295 + 1B -> 2B 0.17940 + 1B -> 4B 0.68295 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.0936 eV 87.97 nm f=0.0000 =2.000 + 1A -> 5A -0.68337 + 1A -> 6A 0.18115 + 1B -> 5B 0.68337 + 1B -> 6B -0.18116 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.0936 eV 87.97 nm f=0.0000 =2.000 + 1A -> 5A 0.18115 + 1A -> 6A 0.68337 + 1B -> 5B -0.18116 + 1B -> 6B -0.68337 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 15.4226 eV 80.39 nm f=0.0168 =0.000 + 1A -> 2A 0.10263 + 1A -> 4A -0.70456 + 1B -> 2B 0.10263 + 1B -> 4B -0.70456 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.7196 eV 74.15 nm f=0.7287 =0.000 + 1A -> 5A -0.70606 + 1B -> 5B -0.70606 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.7196 eV 74.15 nm f=0.7287 =0.000 + 1A -> 6A -0.70606 + 1B -> 6B -0.70606 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:39:49 2021, MaxMem= 33554432 cpu: 8.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 19 2.740103 + Leave Link 108 at Mon Jan 11 09:39:49 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 Mon Jan 11 09:39:49 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= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:39:49 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 Mon Jan 11 09:39:50 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:39:50 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:39:50 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.07229583658585 + Leave Link 401 at Mon Jan 11 09:39:50 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=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.05741606346297 + DIIS: error= 2.70D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.05741606346297 IErMin= 1 ErrMin= 2.70D-03 + ErrMax= 2.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 1.95D-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= 1.603 Goal= None Shift= 0.000 + Gap= 1.603 Goal= None Shift= 0.000 + GapD= 1.603 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.96D-05 MaxDP=1.62D-03 OVMax= 6.02D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.05747876393850 Delta-E= -0.000062700476 Rises=F Damp=F + DIIS: error= 8.79D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.05747876393850 IErMin= 2 ErrMin= 8.79D-05 + ErrMax= 8.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 1.95D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-01 0.102D+01 + Coeff: -0.187D-01 0.102D+01 + Gap= 0.339 Goal= None Shift= 0.000 + Gap= 0.339 Goal= None Shift= 0.000 + RMSDP=6.40D-06 MaxDP=1.48D-04 DE=-6.27D-05 OVMax= 2.67D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.05747879272231 Delta-E= -0.000000028784 Rises=F Damp=F + DIIS: error= 8.13D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.05747879272231 IErMin= 1 ErrMin= 8.13D-06 + ErrMax= 8.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 3.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.339 Goal= None Shift= 0.000 + Gap= 0.339 Goal= None Shift= 0.000 + RMSDP=6.40D-06 MaxDP=1.48D-04 DE=-2.88D-08 OVMax= 3.12D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.05747879458762 Delta-E= -0.000000001865 Rises=F Damp=F + DIIS: error= 1.01D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.05747879458762 IErMin= 2 ErrMin= 1.01D-06 + ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-11 BMatP= 3.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D+00 0.113D+01 + Coeff: -0.135D+00 0.113D+01 + Gap= 0.339 Goal= None Shift= 0.000 + Gap= 0.339 Goal= None Shift= 0.000 + RMSDP=1.63D-07 MaxDP=3.26D-06 DE=-1.87D-09 OVMax= 4.97D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.05747879462433 Delta-E= -0.000000000037 Rises=F Damp=F + DIIS: error= 3.14D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.05747879462433 IErMin= 3 ErrMin= 3.14D-08 + ErrMax= 3.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-14 BMatP= 5.72D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.815D-02-0.858D-01 0.108D+01 + Coeff: 0.815D-02-0.858D-01 0.108D+01 + Gap= 0.339 Goal= None Shift= 0.000 + Gap= 0.339 Goal= None Shift= 0.000 + RMSDP=6.88D-09 MaxDP=1.17D-07 DE=-3.67D-11 OVMax= 1.49D-07 + + SCF Done: E(UBHandHLYP) = -1.05747879462 A.U. after 5 cycles + NFock= 5 Conv=0.69D-08 -V/T= 2.3528 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.817179326688D-01 PE=-2.648504957103D+00 EE= 4.443584307825D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:39:52 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.13992620D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13992620D+02 + + Leave Link 801 at Mon Jan 11 09:39:52 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.876674866733643 + Root 2 : 8.007317401020936 + Root 3 : 11.304818478961640 + Root 4 : 13.143813700669690 + Root 5 : 13.164007140012120 + Root 6 : 14.002504691488650 + Root 7 : 14.002504691497890 + Root 8 : 15.141717546626780 + Root 9 : 16.592416499283260 + Root 10 : 16.592416499295730 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.004362455956810 + Root 4 not converged, maximum delta is 0.004551582128029 + Root 5 not converged, maximum delta is 0.001530702288877 + Root 6 not converged, maximum delta is 0.154365625121066 + Root 7 not converged, maximum delta is 0.154365625121026 + Root 8 not converged, maximum delta is 0.001065604308296 + Root 9 not converged, maximum delta is 0.112460324610094 + Root 10 not converged, maximum delta is 0.112460324610057 + Excitation Energies [eV] at current iteration: + Root 1 : -1.876735702823000 Change is -0.000060836089357 + Root 2 : 8.007254116147021 Change is -0.000063284873915 + Root 3 : 11.303820206836940 Change is -0.000998272124702 + Root 4 : 13.142607601500590 Change is -0.001206099169105 + Root 5 : 13.163547827815930 Change is -0.000459312196195 + Root 6 : 14.002280584974090 Change is -0.000224106514553 + Root 7 : 14.002280584982720 Change is -0.000224106515172 + Root 8 : 15.141339442491590 Change is -0.000378104135191 + Root 9 : 16.592025688588110 Change is -0.000390810695154 + Root 10 : 16.592025688598940 Change is -0.000390810696783 + Iteration 3 Dimension 56 NMult 40 NNew 16 + CISAX will form 16 AO SS matrices at one time. + NMat= 16 NSing= 16 JSym2X= 0. + DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001389288153911 + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.159312103992730 + Root 7 not converged, maximum delta is 0.159312103992620 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.123461051492490 + Root 10 not converged, maximum delta is 0.123461051492506 + Excitation Energies [eV] at current iteration: + Root 1 : -1.876733926599136 Change is 0.000001776223864 + Root 2 : 8.007254077817109 Change is -0.000000038329912 + Root 3 : 11.303779095356340 Change is -0.000041111480596 + Root 4 : 13.142585135766580 Change is -0.000022465734005 + Root 5 : 13.163547486341770 Change is -0.000000341474155 + Root 6 : 14.002280162513910 Change is -0.000000422460186 + Root 7 : 14.002280162523140 Change is -0.000000422459573 + Root 8 : 15.141337819183960 Change is -0.000001623307628 + Root 9 : 16.592024770454230 Change is -0.000000918133880 + Root 10 : 16.592024770465690 Change is -0.000000918133258 + Iteration 4 Dimension 62 NMult 56 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.003670321178056 + Root 7 not converged, maximum delta is 0.003670321177977 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.013256118310331 + Root 10 not converged, maximum delta is 0.013256118310396 + Excitation Energies [eV] at current iteration: + Root 1 : -1.876733926599750 Change is -0.000000000000614 + Root 2 : 8.007254077817134 Change is 0.000000000000026 + Root 3 : 11.303778313544280 Change is -0.000000781812062 + Root 4 : 13.142585135766580 Change is 0.000000000000000 + Root 5 : 13.163547486341740 Change is -0.000000000000024 + Root 6 : 14.002280161826570 Change is -0.000000000687342 + Root 7 : 14.002280161835850 Change is -0.000000000687297 + Root 8 : 15.141337819183980 Change is 0.000000000000024 + Root 9 : 16.592024769180180 Change is -0.000000001274043 + Root 10 : 16.592024769192480 Change is -0.000000001273209 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.320 Y2= 0.320 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= 1.045 Y2= 0.045 X2-Y2-1=-8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 5 X2= 1.006 Y2= 0.006 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.014 Y2= 0.014 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.7551 3.0805 0.6043 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.1703 0.0290 0.0108 + 9 -1.2725 0.4285 0.0000 1.8030 0.7329 + 10 -0.4285 -1.2725 0.0000 1.8030 0.7329 + 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 -0.5106 0.2607 0.5906 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.1079 0.0116 0.0139 + 9 0.6522 -0.2196 0.0000 0.4736 0.5178 + 10 0.2196 0.6522 0.0000 0.4736 0.5178 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 0.3009 0.8935 0.0000 + 10 -0.8935 0.3009 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 -1.3991 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 -0.8833 -0.8833 -0.7544 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 -0.2956 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.8935 -0.3009 + 10 0.0000 0.0000 0.0000 0.0000 0.3009 0.8935 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 270.7596 -270.7596 0.0000 0.0000 + 10 -270.7596 270.7596 0.0000 0.0000 + 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 -0.8961 0.8961 0.5974 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0184 0.0184 0.0122 + 9 -0.8299 -0.0941 0.0000 0.9240 0.6160 + 10 -0.0941 -0.8299 0.0000 0.9240 0.6160 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.8767 eV -660.64 nm f=-0.0000 =2.000 + 1A -> 2A -0.77897 + 1A -> 4A 0.22195 + 1B -> 2B 0.77897 + 1B -> 4B -0.22195 + 1A <- 2A -0.36742 + 1A <- 4A 0.14971 + 1B <- 2B 0.36742 + 1B <- 4B -0.14971 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.12644750038 + 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 8.0073 eV 154.84 nm f=0.6043 =0.000 + 1A -> 2A 0.71722 + 1B -> 2B 0.71722 + 1A <- 2A -0.13996 + 1B <- 2B -0.13996 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.3038 eV 109.68 nm f=0.0000 =2.000 + 1A -> 3A -0.70488 + 1B -> 3B 0.70488 + + Excited state symmetry could not be determined. + Excited State 4: 1.000-?Sym 13.1426 eV 94.34 nm f=0.0000 =0.000 + 1A -> 3A 0.70747 + 1B -> 3B 0.70747 + + Excited state symmetry could not be determined. + Excited State 5: 3.000-?Sym 13.1635 eV 94.19 nm f=0.0000 =2.000 + 1A -> 2A -0.17295 + 1A -> 4A -0.68476 + 1B -> 2B 0.17295 + 1B -> 4B 0.68476 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 14.0023 eV 88.55 nm f=0.0000 =2.000 + 1A -> 5A -0.64727 + 1A -> 6A -0.28443 + 1B -> 5B 0.63540 + 1B -> 6B 0.31004 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.0023 eV 88.55 nm f=0.0000 =2.000 + 1A -> 5A -0.28443 + 1A -> 6A 0.64727 + 1B -> 5B 0.31004 + 1B -> 6B -0.63540 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 15.1413 eV 81.88 nm f=0.0108 =0.000 + 1A -> 2A 0.10410 + 1A -> 4A -0.70451 + 1B -> 2B 0.10410 + 1B -> 4B -0.70451 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.5920 eV 74.73 nm f=0.7329 =0.000 + 1A -> 5A -0.67758 + 1A -> 6A -0.20446 + 1B -> 5B -0.66888 + 1B -> 6B -0.23133 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.5920 eV 74.73 nm f=0.7329 =0.000 + 1A -> 5A 0.20446 + 1A -> 6A -0.67758 + 1B -> 5B 0.23133 + 1B -> 6B -0.66888 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:40:00 2021, MaxMem= 33554432 cpu: 8.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 20 2.834589 + Leave Link 108 at Mon Jan 11 09:40:00 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 Mon Jan 11 09:40:00 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= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:40:00 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= 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 Mon Jan 11 09:40:01 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:40:01 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:40:01 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.06464711556371 + Leave Link 401 at Mon Jan 11 09:40:01 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=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.04878306254824 + DIIS: error= 2.54D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.04878306254824 IErMin= 1 ErrMin= 2.54D-03 + ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 1.66D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.594 Goal= None Shift= 0.000 + Gap= 1.594 Goal= None Shift= 0.000 + GapD= 1.594 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.69D-05 MaxDP=1.61D-03 OVMax= 5.68D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.04883817835569 Delta-E= -0.000055115807 Rises=F Damp=F + DIIS: error= 7.50D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.04883817835569 IErMin= 2 ErrMin= 7.50D-05 + ErrMax= 7.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 1.66D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.200D-01 0.102D+01 + Coeff: -0.200D-01 0.102D+01 + Gap= 0.325 Goal= None Shift= 0.000 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.39D-06 MaxDP=1.48D-04 DE=-5.51D-05 OVMax= 2.60D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.04883851666969 Delta-E= -0.000000338314 Rises=F Damp=F + DIIS: error= 7.32D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.04883851666969 IErMin= 1 ErrMin= 7.32D-06 + ErrMax= 7.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 2.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.325 Goal= None Shift= 0.000 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.39D-06 MaxDP=1.48D-04 DE=-3.38D-07 OVMax= 2.98D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.04883851833164 Delta-E= -0.000000001662 Rises=F Damp=F + DIIS: error= 9.00D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.04883851833164 IErMin= 2 ErrMin= 9.00D-07 + ErrMax= 9.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-11 BMatP= 2.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D+00 0.115D+01 + Coeff: -0.147D+00 0.115D+01 + Gap= 0.325 Goal= None Shift= 0.000 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.64D-07 MaxDP=3.30D-06 DE=-1.66D-09 OVMax= 4.82D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.04883851836475 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 2.45D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.04883851836475 IErMin= 3 ErrMin= 2.45D-08 + ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-14 BMatP= 5.06D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-01-0.971D-01 0.109D+01 + Coeff: 0.113D-01-0.971D-01 0.109D+01 + Gap= 0.325 Goal= None Shift= 0.000 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.78D-09 MaxDP=8.00D-08 DE=-3.31D-11 OVMax= 9.20D-08 + + SCF Done: E(UBHandHLYP) = -1.04883851836 A.U. after 5 cycles + NFock= 5 Conv=0.48D-08 -V/T= 2.3581 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.722584020323D-01 PE=-2.609730898459D+00 EE= 4.358491723352D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:40:02 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.13321665D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13321665D+02 + + Leave Link 801 at Mon Jan 11 09:40:02 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 4 was old state 5 + New state 5 was old state 4 + Excitation Energies [eV] at current iteration: + Root 1 : -2.311374418541192 + Root 2 : 7.745692170067941 + Root 3 : 11.236561245547470 + Root 4 : 12.972459699500830 + Root 5 : 13.057832248407510 + Root 6 : 13.923072989657720 + Root 7 : 13.923072989669260 + Root 8 : 14.881694573469240 + Root 9 : 16.475695309292130 + Root 10 : 16.475695309305300 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.004112286722577 + Root 4 not converged, maximum delta is 0.001325335983111 + Root 5 not converged, maximum delta is 0.004532276996515 + Root 6 not converged, maximum delta is 0.006105111810421 + Root 7 not converged, maximum delta is 0.006105111810401 + Root 8 not converged, maximum delta is 0.001080750325874 + Root 9 not converged, maximum delta is 0.024024387944087 + Root 10 not converged, maximum delta is 0.024024387944065 + Excitation Energies [eV] at current iteration: + Root 1 : -2.311523557530044 Change is -0.000149138988853 + Root 2 : 7.745617386929865 Change is -0.000074783138076 + Root 3 : 11.235690151119450 Change is -0.000871094428024 + Root 4 : 12.972081345904320 Change is -0.000378353596505 + Root 5 : 13.056688801704070 Change is -0.001143446703440 + Root 6 : 13.922844769046790 Change is -0.000228220610922 + Root 7 : 13.922844769058470 Change is -0.000228220610792 + Root 8 : 14.881274206512200 Change is -0.000420366957043 + Root 9 : 16.475339139112680 Change is -0.000356170179451 + Root 10 : 16.475339139125060 Change is -0.000356170180237 + Iteration 3 Dimension 56 NMult 40 NNew 16 + CISAX will form 16 AO SS matrices at one time. + NMat= 16 NSing= 16 JSym2X= 0. + DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001454690962165 + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.075414376450694 + Root 7 not converged, maximum delta is 0.075414376450648 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.148546380165448 + Root 10 not converged, maximum delta is 0.148546380165391 + Excitation Energies [eV] at current iteration: + Root 1 : -2.311514547329746 Change is 0.000009010200298 + Root 2 : 7.745617313704255 Change is -0.000000073225610 + Root 3 : 11.235649028845120 Change is -0.000041122274322 + Root 4 : 12.972080955450420 Change is -0.000000390453908 + Root 5 : 13.056665791925950 Change is -0.000023009778120 + Root 6 : 13.922844606186140 Change is -0.000000162860647 + Root 7 : 13.922844606197550 Change is -0.000000162860919 + Root 8 : 14.881272631941230 Change is -0.000001574570970 + Root 9 : 16.475337655329230 Change is -0.000001483783457 + Root 10 : 16.475337655341710 Change is -0.000001483783348 + Iteration 4 Dimension 60 NMult 56 NNew 4 + CISAX will form 4 AO SS matrices at one time. + NMat= 4 NSing= 4 JSym2X= 0. + DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 404778 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 0.072749496856382 + Root 7 not converged, maximum delta is 0.072749496856359 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.124433730006852 + Root 10 not converged, maximum delta is 0.124433730006821 + Excitation Energies [eV] at current iteration: + Root 1 : -2.311514547330769 Change is -0.000000000001023 + Root 2 : 7.745617313704151 Change is -0.000000000000104 + Root 3 : 11.235648233616730 Change is -0.000000795228394 + Root 4 : 12.972080955450400 Change is -0.000000000000020 + Root 5 : 13.056665791926000 Change is 0.000000000000051 + Root 6 : 13.922844606175290 Change is -0.000000000010855 + Root 7 : 13.922844606187000 Change is -0.000000000010556 + Root 8 : 14.881272631941220 Change is -0.000000000000006 + Root 9 : 16.475337651752910 Change is -0.000000003576316 + Root 10 : 16.475337651766080 Change is -0.000000003575633 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.174 Y2= 0.174 X2-Y2-1= 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= 1.051 Y2= 0.051 X2-Y2-1=-8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.006 Y2= 0.006 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.015 Y2= 0.015 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 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 1.7832 3.1797 0.6034 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.1304 0.0170 0.0062 + 9 -1.3505 0.0417 0.0000 1.8255 0.7368 + 10 -0.0417 -1.3505 0.0000 1.8255 0.7368 + 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 -0.5016 0.2516 0.5893 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0852 0.0073 0.0088 + 9 0.6834 -0.0211 0.0000 0.4675 0.5148 + 10 0.0211 0.6834 0.0000 0.4675 0.5148 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 0.0299 0.9686 0.0000 + 10 -0.9686 0.0299 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 -1.4219 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 -0.8900 -0.8900 -0.7593 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 -0.2415 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.9686 -0.0299 + 10 0.0000 0.0000 0.0000 0.0000 0.0299 0.9686 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 28.5719 -28.5719 0.0000 0.0000 + 10 -28.5719 28.5719 0.0000 0.0000 + 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 -0.8945 0.8945 0.5963 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0111 0.0111 0.0074 + 9 -0.9230 -0.0009 0.0000 0.9238 0.6159 + 10 -0.0009 -0.9230 0.0000 0.9238 0.6159 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.3115 eV -536.38 nm f=-0.0000 =2.000 + 1A -> 2A -0.73806 + 1A -> 4A 0.19764 + 1B -> 2B 0.73806 + 1B -> 4B -0.19764 + 1A <- 2A -0.26602 + 1A <- 4A 0.11956 + 1B <- 2B 0.26602 + 1B <- 4B -0.11956 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.13378511863 + 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 7.7456 eV 160.07 nm f=0.6034 =0.000 + 1A -> 2A 0.71940 + 1B -> 2B 0.71940 + 1A <- 2A -0.15047 + 1B <- 2B -0.15047 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.2356 eV 110.35 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 12.9721 eV 95.58 nm f=0.0000 =2.000 + 1A -> 2A -0.16689 + 1A -> 4A -0.68640 + 1B -> 2B 0.16689 + 1B -> 4B 0.68640 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 13.0567 eV 94.96 nm f=0.0000 =0.000 + 1A -> 3A 0.70743 + 1B -> 3B 0.70743 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 13.9228 eV 89.05 nm f=0.0000 =2.000 + 1A -> 5A -0.49562 + 1A -> 6A 0.50425 + 1B -> 5B 0.16385 + 1B -> 6B 0.68780 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.9228 eV 89.05 nm f=0.0000 =2.000 + 1A -> 5A 0.50425 + 1A -> 6A 0.49562 + 1B -> 5B -0.68780 + 1B -> 6B 0.16385 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 14.8813 eV 83.32 nm f=0.0062 =0.000 + 1A -> 2A 0.10510 + 1A -> 4A -0.70451 + 1B -> 2B 0.10510 + 1B -> 4B -0.70451 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.4753 eV 75.25 nm f=0.7368 =0.000 + 1A -> 5A -0.56487 + 1A -> 6A 0.42641 + 1B -> 5B -0.26334 + 1B -> 6B -0.65693 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.4753 eV 75.25 nm f=0.7368 =0.000 + 1A -> 5A -0.42641 + 1A -> 6A -0.56487 + 1B -> 5B -0.65693 + 1B -> 6B 0.26334 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 8.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 21 2.929076 + Leave Link 108 at Mon Jan 11 09:40:11 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 Mon Jan 11 09:40:11 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= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:40:11 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 Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.05731221376425 + Leave Link 401 at Mon Jan 11 09:40:12 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=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.04040889831816 + DIIS: error= 2.37D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.04040889831816 IErMin= 1 ErrMin= 2.37D-03 + ErrMax= 2.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.42D-04 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.595 Goal= None Shift= 0.000 + Gap= 1.595 Goal= None Shift= 0.000 + GapD= 1.595 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.43D-05 MaxDP=1.59D-03 OVMax= 5.37D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.04045739390418 Delta-E= -0.000048495586 Rises=F Damp=F + DIIS: error= 6.37D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.04045739390418 IErMin= 2 ErrMin= 6.37D-05 + ErrMax= 6.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 1.42D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.211D-01 0.102D+01 + Coeff: -0.211D-01 0.102D+01 + Gap= 0.312 Goal= None Shift= 0.000 + Gap= 0.312 Goal= None Shift= 0.000 + RMSDP=6.33D-06 MaxDP=1.47D-04 DE=-4.85D-05 OVMax= 2.54D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.04045812259908 Delta-E= -0.000000728695 Rises=F Damp=F + DIIS: error= 6.81D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.04045812259908 IErMin= 1 ErrMin= 6.81D-06 + ErrMax= 6.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 2.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.312 Goal= None Shift= 0.000 + Gap= 0.312 Goal= None Shift= 0.000 + RMSDP=6.33D-06 MaxDP=1.47D-04 DE=-7.29D-07 OVMax= 2.86D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.04045812408821 Delta-E= -0.000000001489 Rises=F Damp=F + DIIS: error= 8.15D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.04045812408821 IErMin= 2 ErrMin= 8.15D-07 + ErrMax= 8.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-11 BMatP= 2.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.154D+00 0.115D+01 + Coeff: -0.154D+00 0.115D+01 + Gap= 0.312 Goal= None Shift= 0.000 + Gap= 0.312 Goal= None Shift= 0.000 + RMSDP=1.65D-07 MaxDP=3.34D-06 DE=-1.49D-09 OVMax= 4.65D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.04045812411800 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 2.16D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.04045812411800 IErMin= 3 ErrMin= 2.16D-08 + ErrMax= 2.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-14 BMatP= 4.43D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-01-0.102D+00 0.109D+01 + Coeff: 0.128D-01-0.102D+00 0.109D+01 + Gap= 0.312 Goal= None Shift= 0.000 + Gap= 0.312 Goal= None Shift= 0.000 + RMSDP=3.40D-09 MaxDP=5.69D-08 DE=-2.98D-11 OVMax= 6.07D-08 + + SCF Done: E(UBHandHLYP) = -1.04045812412 A.U. after 5 cycles + NFock= 5 Conv=0.34D-08 -V/T= 2.3619 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.639486341227D-01 PE=-2.573512094089D+00 EE= 4.277006851452D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:40:13 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12740278D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12740278D+02 + + Leave Link 801 at Mon Jan 11 09:40:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.609920094342244 + Root 2 : 7.493555309314235 + Root 3 : 11.173926735678210 + Root 4 : 12.794588699793820 + Root 5 : 12.977193228655410 + Root 6 : 13.854729493899920 + Root 7 : 13.854729493910950 + Root 8 : 14.641440720636840 + Root 9 : 16.369332583132030 + Root 10 : 16.369332583144520 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.003729906656972 + Root 4 not converged, maximum delta is 0.001317566008637 + Root 5 not converged, maximum delta is 0.004360930339339 + Root 6 not converged, maximum delta is 0.064383032698515 + Root 7 not converged, maximum delta is 0.064383032698486 + Root 8 not converged, maximum delta is 0.001047140813029 + Root 9 not converged, maximum delta is 0.039903104228959 + Root 10 not converged, maximum delta is 0.039903104228941 + Excitation Energies [eV] at current iteration: + Root 1 : -2.610037567491005 Change is -0.000117473148761 + Root 2 : 7.493464897114469 Change is -0.000090412199766 + Root 3 : 11.173030000381550 Change is -0.000896735296664 + Root 4 : 12.794226985843260 Change is -0.000361713950559 + Root 5 : 12.975906778763830 Change is -0.001286449891574 + Root 6 : 13.854497164105800 Change is -0.000232329794118 + Root 7 : 13.854497164116960 Change is -0.000232329793992 + Root 8 : 14.641012376274720 Change is -0.000428344362120 + Root 9 : 16.369035547009140 Change is -0.000297036122891 + Root 10 : 16.369035547021110 Change is -0.000297036123407 + Iteration 3 Dimension 56 NMult 40 NNew 16 + CISAX will form 16 AO SS matrices at one time. + NMat= 16 NSing= 16 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001586557638120 + Root 4 has converged. + Root 5 not converged, maximum delta is 0.001110721271114 + Root 6 not converged, maximum delta is 0.338551102448141 + Root 7 not converged, maximum delta is 0.338551102448040 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.401555252908842 + Root 10 not converged, maximum delta is 0.401555252908764 + Excitation Energies [eV] at current iteration: + Root 1 : -2.610024818225289 Change is 0.000012749265717 + Root 2 : 7.493464857083148 Change is -0.000000040031321 + Root 3 : 11.172987806745350 Change is -0.000042193636199 + Root 4 : 12.794226595337940 Change is -0.000000390505321 + Root 5 : 12.975878569984350 Change is -0.000028208779477 + Root 6 : 13.854496511833020 Change is -0.000000652272783 + Root 7 : 13.854496511841290 Change is -0.000000652275662 + Root 8 : 14.641010955469980 Change is -0.000001420804741 + Root 9 : 16.369034420902040 Change is -0.000001126107097 + Root 10 : 16.369034420904140 Change is -0.000001126116973 + Iteration 4 Dimension 62 NMult 56 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.182178255979047 + Root 7 not converged, maximum delta is 0.182178255979095 + Root 8 has converged. + New state 9 was old state 10 + Root 9 not converged, maximum delta is 0.055744532265420 + New state 10 was old state 9 + Root 10 not converged, maximum delta is 0.055744532265370 + Excitation Energies [eV] at current iteration: + Root 1 : -2.610024818225462 Change is -0.000000000000173 + Root 2 : 7.493464857083256 Change is 0.000000000000109 + Root 3 : 11.172986898548000 Change is -0.000000908197349 + Root 4 : 12.794226595337930 Change is -0.000000000000012 + Root 5 : 12.975878432629690 Change is -0.000000137354663 + Root 6 : 13.854496511832960 Change is -0.000000000000060 + Root 7 : 13.854496511835500 Change is -0.000000000005797 + Root 8 : 14.641010955470050 Change is 0.000000000000073 + Root 9 : 16.369034420238370 Change is -0.000000000665771 + Root 10 : 16.369034420239170 Change is -0.000000000662871 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.103 Y2= 0.103 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= 1.058 Y2= 0.058 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.006 Y2= 0.006 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-7.77D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-7.77D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.015 Y2= 0.015 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 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 1.8093 3.2735 0.6010 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0914 0.0083 0.0030 + 9 0.8546 -1.0566 0.0000 1.8466 0.7406 + 10 -1.0566 -0.8546 0.0000 1.8466 0.7406 + 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 -0.4922 0.2423 0.5865 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0638 0.0041 0.0051 + 9 -0.4273 0.5283 0.0000 0.4617 0.5117 + 10 0.5283 0.4273 0.0000 0.4617 0.5117 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.7738 -0.6258 0.0000 + 10 -0.6258 0.7738 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 -1.4418 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 -0.8960 -0.8960 -0.7639 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 -0.1870 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 -0.6258 0.7738 + 10 0.0000 0.0000 0.0000 0.0000 0.7738 0.6258 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 467.6103 -467.6103 0.0000 0.0000 + 10 -467.6103 467.6103 0.0000 0.0000 + 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 -0.8906 0.8906 0.5937 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0058 0.0058 0.0039 + 9 -0.3652 -0.5582 0.0000 0.9234 0.6156 + 10 -0.5582 -0.3652 0.0000 0.9234 0.6156 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.6100 eV -475.03 nm f=-0.0000 =2.000 + 1A -> 2A -0.71826 + 1A -> 4A 0.18195 + 1B -> 2B 0.71826 + 1B -> 4B -0.18195 + 1A <- 2A -0.19988 + 1A <- 4A 0.10113 + 1B <- 2B 0.19988 + 1B <- 4B -0.10113 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.13637477546 + 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 7.4935 eV 165.46 nm f=0.6010 =0.000 + 1A -> 2A 0.72182 + 1B -> 2B 0.72182 + 1A <- 2A -0.16118 + 1B <- 2B -0.16118 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.1730 eV 110.97 nm f=0.0000 =2.000 + 1A -> 3A -0.70506 + 1B -> 3B 0.70506 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 12.7942 eV 96.91 nm f=0.0000 =2.000 + 1A -> 2A -0.16122 + 1A -> 4A -0.68789 + 1B -> 2B 0.16122 + 1B -> 4B 0.68789 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.9759 eV 95.55 nm f=0.0000 =0.000 + 1A -> 3A 0.70739 + 1B -> 3B 0.70739 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 13.8545 eV 89.49 nm f=0.0000 =2.000 + 1A -> 5A 0.43700 + 1A -> 6A -0.55586 + 1B -> 5B 0.55585 + 1B -> 6B -0.43702 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.8545 eV 89.49 nm f=0.0000 =2.000 + 1A -> 5A 0.55586 + 1A -> 6A 0.43700 + 1B -> 5B -0.43702 + 1B -> 6B -0.55585 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 14.6410 eV 84.68 nm f=0.0030 =0.000 + 1A -> 2A 0.10571 + 1A -> 4A -0.70456 + 1B -> 2B 0.10571 + 1B -> 4B -0.70456 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.3690 eV 75.74 nm f=0.7406 =0.000 + 1A -> 5A -0.49511 + 1A -> 6A 0.50571 + 1B -> 5B 0.50570 + 1B -> 6B -0.49512 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.3690 eV 75.74 nm f=0.7406 =0.000 + 1A -> 5A -0.50571 + 1A -> 6A -0.49511 + 1B -> 5B -0.49512 + 1B -> 6B -0.50570 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:40:21 2021, MaxMem= 33554432 cpu: 8.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 22 3.023562 + Leave Link 108 at Mon Jan 11 09:40:21 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 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 Mon Jan 11 09:40:21 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 0.3307357554 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:40:22 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 Mon Jan 11 09:40:22 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:40:22 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:40:22 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.05029049682989 + Leave Link 401 at Mon Jan 11 09:40:22 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=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.03230429963550 + DIIS: error= 2.21D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.03230429963550 IErMin= 1 ErrMin= 2.21D-03 + ErrMax= 2.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.20D-04 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-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=7.19D-05 MaxDP=1.57D-03 OVMax= 5.08D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.03234701420173 Delta-E= -0.000042714566 Rises=F Damp=F + DIIS: error= 6.21D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.03234701420173 IErMin= 2 ErrMin= 6.21D-05 + ErrMax= 6.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 1.20D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D-01 0.102D+01 + Coeff: -0.221D-01 0.102D+01 + Gap= 0.300 Goal= None Shift= 0.000 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=6.25D-06 MaxDP=1.45D-04 DE=-4.27D-05 OVMax= 2.47D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.03234762829684 Delta-E= -0.000000614095 Rises=F Damp=F + DIIS: error= 6.27D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.03234762829684 IErMin= 1 ErrMin= 6.27D-06 + ErrMax= 6.27D-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= 0.300 Goal= None Shift= 0.000 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=6.25D-06 MaxDP=1.45D-04 DE=-6.14D-07 OVMax= 2.76D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.03234762964828 Delta-E= -0.000000001351 Rises=F Damp=F + DIIS: error= 7.40D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.03234762964828 IErMin= 2 ErrMin= 7.40D-07 + ErrMax= 7.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-11 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.155D+00 0.115D+01 + Coeff: -0.155D+00 0.115D+01 + Gap= 0.300 Goal= None Shift= 0.000 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=1.64D-07 MaxDP=3.39D-06 DE=-1.35D-09 OVMax= 4.47D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.03234762967512 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 2.16D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.03234762967512 IErMin= 3 ErrMin= 2.16D-08 + ErrMax= 2.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-14 BMatP= 3.92D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D-01-0.101D+00 0.109D+01 + Coeff: 0.130D-01-0.101D+00 0.109D+01 + Gap= 0.300 Goal= None Shift= 0.000 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=2.80D-09 MaxDP=4.78D-08 DE=-2.68D-11 OVMax= 5.18D-08 + + SCF Done: E(UBHandHLYP) = -1.03234762968 A.U. after 5 cycles + NFock= 5 Conv=0.28D-08 -V/T= 2.3643 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.566879381448D-01 PE=-2.539664639579D+00 EE= 4.198933163903D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:40:23 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12569136D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12569136D+02 + + Leave Link 801 at Mon Jan 11 09:40:23 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 9 was old state 10 + New state 10 was old state 9 + Excitation Energies [eV] at current iteration: + Root 1 : -2.824660190512203 + Root 2 : 7.250677416315447 + Root 3 : 11.116145802588340 + Root 4 : 12.629256304289840 + Root 5 : 12.901161749540370 + Root 6 : 13.796733232470300 + Root 7 : 13.796733232481410 + Root 8 : 14.419639817715230 + Root 9 : 16.272915023026250 + Root 10 : 16.272915023035950 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.003316312702358 + Root 4 not converged, maximum delta is 0.001299125350322 + Root 5 not converged, maximum delta is 0.004285886739538 + Root 6 not converged, maximum delta is 0.122619598402210 + Root 7 not converged, maximum delta is 0.122619598402126 + Root 8 not converged, maximum delta is 0.001231233173891 + Root 9 not converged, maximum delta is 0.036764766028768 + Root 10 not converged, maximum delta is 0.036764766028773 + Excitation Energies [eV] at current iteration: + Root 1 : -2.824756910934620 Change is -0.000096720422417 + Root 2 : 7.250569664523905 Change is -0.000107751791543 + Root 3 : 11.115262173231050 Change is -0.000883629357299 + Root 4 : 12.628902034080760 Change is -0.000354270209074 + Root 5 : 12.899865901998670 Change is -0.001295847541701 + Root 6 : 13.796539100351500 Change is -0.000194132118792 + Root 7 : 13.796539100363100 Change is -0.000194132118309 + Root 8 : 14.419150476647550 Change is -0.000489341067678 + Root 9 : 16.272669745227190 Change is -0.000245277799065 + Root 10 : 16.272669745237030 Change is -0.000245277798923 + Iteration 3 Dimension 56 NMult 40 NNew 16 + CISAX will form 16 AO SS matrices at one time. + NMat= 16 NSing= 16 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001721721603153 + Root 4 has converged. + Root 5 not converged, maximum delta is 0.001187997191728 + New state 6 was old state 7 + Root 6 not converged, maximum delta is 0.516013414046210 + New state 7 was old state 6 + Root 7 not converged, maximum delta is 0.516013414046118 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.187185923679308 + Root 10 not converged, maximum delta is 0.187185923679223 + Excitation Energies [eV] at current iteration: + Root 1 : -2.824742206769750 Change is 0.000014704164869 + Root 2 : 7.250569661654237 Change is -0.000000002869668 + Root 3 : 11.115218969221460 Change is -0.000043204009586 + Root 4 : 12.628901626766590 Change is -0.000000407314175 + Root 5 : 12.899835090532450 Change is -0.000030811466222 + Root 6 : 13.796538676656030 Change is -0.000000423707073 + Root 7 : 13.796538676659710 Change is -0.000000423691795 + Root 8 : 14.419149398189270 Change is -0.000001078458284 + Root 9 : 16.272669071363560 Change is -0.000000673863630 + Root 10 : 16.272669071371040 Change is -0.000000673865987 + Iteration 4 Dimension 62 NMult 56 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.041723572614705 + Root 7 not converged, maximum delta is 0.041723572614716 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.109353347644092 + Root 10 not converged, maximum delta is 0.109353347644091 + Excitation Energies [eV] at current iteration: + Root 1 : -2.824742206768775 Change is 0.000000000000975 + Root 2 : 7.250569661654260 Change is 0.000000000000023 + Root 3 : 11.115218124747350 Change is -0.000000844474109 + Root 4 : 12.628901626766540 Change is -0.000000000000053 + Root 5 : 12.899834952358660 Change is -0.000000138173796 + Root 6 : 13.796538676602520 Change is -0.000000000053512 + Root 7 : 13.796538676607490 Change is -0.000000000052216 + Root 8 : 14.419149398189240 Change is -0.000000000000024 + Root 9 : 16.272669070702100 Change is -0.000000000661457 + Root 10 : 16.272669070706900 Change is -0.000000000664140 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.063 Y2= 0.063 X2-Y2-1= 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= 1.065 Y2= 0.065 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-7.77D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.006 Y2= 0.006 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.016 Y2= 0.016 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 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 1.8336 3.3619 0.5972 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0533 0.0028 0.0010 + 9 -1.2229 -0.6090 0.0000 1.8664 0.7441 + 10 0.6090 -1.2229 0.0000 1.8664 0.7441 + 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 -0.4825 0.2328 0.5824 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0438 0.0019 0.0024 + 9 0.6046 0.3011 0.0000 0.4562 0.5086 + 10 -0.3011 0.6046 0.0000 0.4562 0.5086 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.4552 0.9140 0.0000 + 10 -0.9140 -0.4552 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 -1.4587 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 -0.9014 -0.9014 -0.7683 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 -0.1324 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.9140 0.4552 + 10 0.0000 0.0000 0.0000 0.0000 -0.4552 0.9140 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 -393.6361 393.6361 0.0000 0.0000 + 10 393.6361 -393.6361 0.0000 0.0000 + 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 -0.8846 0.8846 0.5897 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0023 0.0023 0.0016 + 9 -0.7394 -0.1834 0.0000 0.9227 0.6152 + 10 -0.1834 -0.7394 0.0000 0.9227 0.6152 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.8247 eV -438.92 nm f=-0.0000 =2.000 + 1A -> 2A -0.70727 + 1A -> 4A 0.17015 + 1B -> 2B 0.70727 + 1B -> 4B -0.17015 + 1A <- 2A -0.14998 + 1B <- 2B 0.14998 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.13615500020 + 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 7.2506 eV 171.00 nm f=0.5972 =0.000 + 1A -> 2A 0.72447 + 1B -> 2B 0.72447 + 1A <- 2A -0.17209 + 1B <- 2B -0.17209 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.1152 eV 111.54 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 12.6289 eV 98.17 nm f=0.0000 =2.000 + 1A -> 2A -0.15595 + 1A -> 4A -0.68923 + 1B -> 2B 0.15595 + 1B -> 4B 0.68923 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.8998 eV 96.11 nm f=0.0000 =0.000 + 1A -> 3A 0.70735 + 1B -> 3B 0.70735 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 13.7965 eV 89.87 nm f=0.0000 =2.000 + 1A -> 5A -0.53201 + 1A -> 6A 0.46579 + 1B -> 5B 0.53200 + 1B -> 6B -0.46579 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.7965 eV 89.87 nm f=0.0000 =2.000 + 1A -> 5A 0.46579 + 1A -> 6A 0.53201 + 1B -> 5B -0.46579 + 1B -> 6B -0.53200 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 14.4191 eV 85.99 nm f=0.0010 =0.000 + 1A -> 2A 0.10601 + 1A -> 4A -0.70465 + 1B -> 2B 0.10601 + 1B -> 4B -0.70465 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.2727 eV 76.19 nm f=0.7441 =0.000 + 1A -> 5A -0.62211 + 1A -> 6A -0.33739 + 1B -> 5B -0.62211 + 1B -> 6B -0.33739 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.2727 eV 76.19 nm f=0.7441 =0.000 + 1A -> 5A 0.33739 + 1A -> 6A -0.62211 + 1B -> 5B 0.33739 + 1B -> 6B -0.62211 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 8.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 23 3.118048 + Leave Link 108 at Mon Jan 11 09:40:32 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 Mon Jan 11 09:40:32 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= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:40:32 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 Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.04357866705141 + Leave Link 401 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.02447520635753 + DIIS: error= 2.05D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.02447520635753 IErMin= 1 ErrMin= 2.05D-03 + ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.03D-04 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.622 Goal= None Shift= 0.000 + Gap= 1.622 Goal= None Shift= 0.000 + GapD= 1.622 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.97D-05 MaxDP=1.55D-03 OVMax= 4.80D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.02451287942459 Delta-E= -0.000037673067 Rises=F Damp=F + DIIS: error= 5.98D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.02451287942459 IErMin= 2 ErrMin= 5.98D-05 + ErrMax= 5.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.03D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D-01 0.102D+01 + Coeff: -0.230D-01 0.102D+01 + Gap= 0.288 Goal= None Shift= 0.000 + Gap= 0.288 Goal= None Shift= 0.000 + RMSDP=6.16D-06 MaxDP=1.43D-04 DE=-3.77D-05 OVMax= 2.41D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.02451299466398 Delta-E= -0.000000115239 Rises=F Damp=F + DIIS: error= 5.48D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.02451299466398 IErMin= 1 ErrMin= 5.48D-06 + ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 1.88D-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=6.16D-06 MaxDP=1.43D-04 DE=-1.15D-07 OVMax= 2.66D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.02451299589907 Delta-E= -0.000000001235 Rises=F Damp=F + DIIS: error= 6.72D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.02451299589907 IErMin= 2 ErrMin= 6.72D-07 + ErrMax= 6.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D+00 0.115D+01 + Coeff: -0.152D+00 0.115D+01 + Gap= 0.288 Goal= None Shift= 0.000 + Gap= 0.288 Goal= None Shift= 0.000 + RMSDP=1.63D-07 MaxDP=3.41D-06 DE=-1.24D-09 OVMax= 4.27D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.02451299592339 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 1.94D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.02451299592339 IErMin= 3 ErrMin= 1.94D-08 + ErrMax= 1.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-14 BMatP= 3.55D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-01-0.908D-01 0.108D+01 + Coeff: 0.112D-01-0.908D-01 0.108D+01 + Gap= 0.288 Goal= None Shift= 0.000 + Gap= 0.288 Goal= None Shift= 0.000 + RMSDP=2.57D-09 MaxDP=4.88D-08 DE=-2.43D-11 OVMax= 5.47D-08 + + SCF Done: E(UBHandHLYP) = -1.02451299592 A.U. after 5 cycles + NFock= 5 Conv=0.26D-08 -V/T= 2.3653 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.503847196853D-01 PE=-2.508020300788D+00 EE= 4.124091254281D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:40:33 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12551093D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12551093D+02 + + Leave Link 801 at Mon Jan 11 09:40:34 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.981133098006785 + Root 2 : 7.016758007765742 + Root 3 : 11.062690524525390 + Root 4 : 12.475473198804150 + Root 5 : 12.829476767915930 + Root 6 : 13.748500852475740 + Root 7 : 13.748500852486310 + Root 8 : 14.214803902731210 + Root 9 : 16.186042597884960 + Root 10 : 16.186042597901030 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.003002843192449 + Root 4 not converged, maximum delta is 0.001276454579594 + Root 5 not converged, maximum delta is 0.004231379611583 + Root 6 not converged, maximum delta is 0.371471754348979 + Root 7 not converged, maximum delta is 0.371471754348850 + Root 8 not converged, maximum delta is 0.001261177805252 + Root 9 not converged, maximum delta is 0.055416876138486 + Root 10 not converged, maximum delta is 0.055416876138477 + Excitation Energies [eV] at current iteration: + Root 1 : -2.981231337619143 Change is -0.000098239612359 + Root 2 : 7.016674575024853 Change is -0.000083432740889 + Root 3 : 11.061892898762770 Change is -0.000797625762618 + Root 4 : 12.475120800378210 Change is -0.000352398425939 + Root 5 : 12.828307607250920 Change is -0.001169160665005 + Root 6 : 13.748331602430940 Change is -0.000169250044793 + Root 7 : 13.748331602435760 Change is -0.000169250050549 + Root 8 : 14.214335860146600 Change is -0.000468042584611 + Root 9 : 16.185824983573200 Change is -0.000217614311758 + Root 10 : 16.185824983588950 Change is -0.000217614312078 + Iteration 3 Dimension 56 NMult 40 NNew 16 + CISAX will form 16 AO SS matrices at one time. + NMat= 16 NSing= 16 JSym2X= 0. + DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001779555375569 + Root 4 has converged. + Root 5 not converged, maximum delta is 0.001162015252907 + Root 6 not converged, maximum delta is 0.375969721870014 + Root 7 not converged, maximum delta is 0.375969721869893 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.079055181653745 + Root 10 not converged, maximum delta is 0.079055181653718 + Excitation Energies [eV] at current iteration: + Root 1 : -2.981221112642916 Change is 0.000010224976228 + Root 2 : 7.016674489724171 Change is -0.000000085300682 + Root 3 : 11.061850625207170 Change is -0.000042273555608 + Root 4 : 12.475120090413740 Change is -0.000000709964473 + Root 5 : 12.828277643646160 Change is -0.000029963604765 + Root 6 : 13.748331209933810 Change is -0.000000392497134 + Root 7 : 13.748331209944230 Change is -0.000000392491536 + Root 8 : 14.214334156018230 Change is -0.000001704128369 + Root 9 : 16.185824559140700 Change is -0.000000424432501 + Root 10 : 16.185824559155550 Change is -0.000000424433410 + Iteration 4 Dimension 62 NMult 56 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.388912974496243 + Root 7 not converged, maximum delta is 0.388912974496292 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.147405996328709 + Root 10 not converged, maximum delta is 0.147405996328610 + Excitation Energies [eV] at current iteration: + Root 1 : -2.981221112643066 Change is -0.000000000000150 + Root 2 : 7.016674489724729 Change is 0.000000000000559 + Root 3 : 11.061850323625590 Change is -0.000000301581575 + Root 4 : 12.475120090413680 Change is -0.000000000000059 + Root 5 : 12.828277528798120 Change is -0.000000114848037 + Root 6 : 13.748331209927530 Change is -0.000000000006281 + Root 7 : 13.748331209929600 Change is -0.000000000014628 + Root 8 : 14.214334156018220 Change is -0.000000000000012 + Root 9 : 16.185824558412010 Change is -0.000000000728691 + Root 10 : 16.185824558426670 Change is -0.000000000728873 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.038 Y2= 0.038 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.073 Y2= 0.073 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.007 Y2= 0.007 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 1.11D-15 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.016 Y2= 0.016 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.8561 3.4451 0.5922 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0164 0.0003 0.0001 + 9 -1.3727 0.0255 0.0000 1.8848 0.7474 + 10 -0.0255 -1.3727 0.0000 1.8848 0.7474 + 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 -0.4724 0.2232 0.5770 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 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 0.6714 -0.0125 0.0000 0.4509 0.5054 + 10 0.0125 0.6714 0.0000 0.4509 0.5054 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 0.0194 1.0467 0.0000 + 10 -1.0467 0.0194 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 -1.4730 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 -0.9061 -0.9061 -0.7726 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 -0.0779 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 1.0467 -0.0194 + 10 0.0000 0.0000 0.0000 0.0000 0.0194 1.0467 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 18.8784 -18.8784 0.0000 0.0000 + 10 -18.8784 18.8784 0.0000 0.0000 + 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 -0.8768 0.8768 0.5846 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0004 0.0004 0.0003 + 9 -0.9216 -0.0003 0.0000 0.9219 0.6146 + 10 -0.0003 -0.9216 0.0000 0.9219 0.6146 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.9812 eV -415.88 nm f=-0.0000 =2.000 + 1A -> 2A -0.70094 + 1A -> 4A 0.16060 + 1B -> 2B 0.70094 + 1B -> 4B -0.16060 + 1A <- 2A -0.10934 + 1B <- 2B 0.10934 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.13407086067 + 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 7.0167 eV 176.70 nm f=0.5922 =0.000 + 1A -> 2A 0.72734 + 1B -> 2B 0.72734 + 1A <- 2A -0.18318 + 1B <- 2B -0.18318 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.0619 eV 112.08 nm f=0.0000 =2.000 + 1A -> 3A -0.70525 + 1B -> 3B 0.70525 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 12.4751 eV 99.39 nm f=0.0000 =2.000 + 1A -> 2A -0.15106 + 1A -> 4A -0.69044 + 1B -> 2B 0.15106 + 1B -> 4B 0.69044 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.8283 eV 96.65 nm f=0.0000 =0.000 + 1A -> 3A 0.70732 + 1B -> 3B 0.70732 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 13.7483 eV 90.18 nm f=0.0000 =2.000 + 1A -> 5A -0.37724 + 1A -> 6A 0.59809 + 1B -> 5B 0.37724 + 1B -> 6B -0.59809 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.7483 eV 90.18 nm f=0.0000 =2.000 + 1A -> 5A 0.59809 + 1A -> 6A 0.37724 + 1B -> 5B -0.59809 + 1B -> 6B -0.37724 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 14.2143 eV 87.22 nm f=0.0001 =0.000 + 1A -> 2A 0.10604 + 1A -> 4A -0.70476 + 1B -> 2B 0.10604 + 1B -> 4B -0.70476 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.1858 eV 76.60 nm f=0.7474 =0.000 + 1A -> 5A -0.70153 + 1B -> 5B -0.70153 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.1858 eV 76.60 nm f=0.7474 =0.000 + 1A -> 6A -0.70153 + 1B -> 6B -0.70153 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:40:42 2021, MaxMem= 33554432 cpu: 8.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 24 3.212534 + Leave Link 108 at Mon Jan 11 09:40:42 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.700000( 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 Mon Jan 11 09:40:42 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 0.3112807109 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:40:42 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= 1.21D-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 Mon Jan 11 09:40:42 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:40:42 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:40:43 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.03717177372503 + Leave Link 401 at Mon Jan 11 09:40:43 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.01692386994456 + DIIS: error= 1.91D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.01692386994456 IErMin= 1 ErrMin= 1.91D-03 + ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-05 BMatP= 8.78D-05 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-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=6.75D-05 MaxDP=1.52D-03 OVMax= 4.54D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.01695715627962 Delta-E= -0.000033286335 Rises=F Damp=F + DIIS: error= 5.71D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.01695715627962 IErMin= 2 ErrMin= 5.71D-05 + ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 8.78D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.238D-01 0.102D+01 + Coeff: -0.238D-01 0.102D+01 + Gap= 0.276 Goal= None Shift= 0.000 + Gap= 0.276 Goal= None Shift= 0.000 + RMSDP=6.09D-06 MaxDP=1.41D-04 DE=-3.33D-05 OVMax= 2.34D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.01695700310387 Delta-E= 0.000000153176 Rises=F Damp=F + DIIS: error= 4.67D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.01695700310387 IErMin= 1 ErrMin= 4.67D-06 + ErrMax= 4.67D-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= 0.276 Goal= None Shift= 0.000 + Gap= 0.276 Goal= None Shift= 0.000 + RMSDP=6.09D-06 MaxDP=1.41D-04 DE= 1.53D-07 OVMax= 2.56D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.01695700423951 Delta-E= -0.000000001136 Rises=F Damp=F + DIIS: error= 6.43D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.01695700423951 IErMin= 2 ErrMin= 6.43D-07 + ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 2.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D+00 0.112D+01 + Coeff: -0.120D+00 0.112D+01 + Gap= 0.276 Goal= None Shift= 0.000 + Gap= 0.276 Goal= None Shift= 0.000 + RMSDP=1.60D-07 MaxDP=3.29D-06 DE=-1.14D-09 OVMax= 3.98D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.01695700426156 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 2.77D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.01695700426156 IErMin= 3 ErrMin= 2.77D-08 + ErrMax= 2.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-14 BMatP= 3.26D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.484D-02-0.743D-01 0.107D+01 + Coeff: 0.484D-02-0.743D-01 0.107D+01 + Gap= 0.276 Goal= None Shift= 0.000 + Gap= 0.276 Goal= None Shift= 0.000 + RMSDP=6.41D-09 MaxDP=1.35D-07 DE=-2.20D-11 OVMax= 1.56D-07 + + SCF Done: E(UBHandHLYP) = -1.01695700426 A.U. after 5 cycles + NFock= 5 Conv=0.64D-08 -V/T= 2.3651 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.449554338567D-01 PE=-2.478424834962D+00 EE= 4.052316859088D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:40:44 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12534448D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12534448D+02 + + Leave Link 801 at Mon Jan 11 09:40:44 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -3.094454219639191 + Root 2 : 6.791565007010435 + Root 3 : 11.013284384649320 + Root 4 : 12.332412075261070 + Root 5 : 12.762081901959450 + Root 6 : 13.709433587033370 + Root 7 : 13.709433587044940 + Root 8 : 14.025713467979130 + Root 9 : 16.108189167040240 + Root 10 : 16.108189167056630 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.002590200197018 + Root 4 not converged, maximum delta is 0.001503769755969 + Root 5 not converged, maximum delta is 0.004267271685523 + Root 6 not converged, maximum delta is 0.124388784745531 + Root 7 not converged, maximum delta is 0.124388784745499 + Root 8 not converged, maximum delta is 0.001283091296277 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.094526022314199 Change is -0.000071802675009 + Root 2 : 6.791498051211761 Change is -0.000066955798674 + Root 3 : 11.012555153638700 Change is -0.000729231010620 + Root 4 : 12.331979578370300 Change is -0.000432496890764 + Root 5 : 12.761127586166720 Change is -0.000954315792730 + Root 6 : 13.709259715489970 Change is -0.000173871543401 + Root 7 : 13.709259715500060 Change is -0.000173871544882 + Root 8 : 14.025270963644590 Change is -0.000442504334540 + Root 9 : 16.108062462653300 Change is -0.000126704386944 + Root 10 : 16.108062462670920 Change is -0.000126704385706 + Iteration 3 Dimension 52 NMult 40 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 not converged, maximum delta is 0.001791317631270 + Root 4 has converged. + Root 5 not converged, maximum delta is 0.001091126276255 + Root 6 not converged, maximum delta is 0.013563561998608 + Root 7 not converged, maximum delta is 0.013563561998605 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.015183584228659 + Root 10 not converged, maximum delta is 0.015183584228661 + Excitation Energies [eV] at current iteration: + Root 1 : -3.094518379672094 Change is 0.000007642642105 + Root 2 : 6.791498040427607 Change is -0.000000010784154 + Root 3 : 11.012515961173800 Change is -0.000039192464892 + Root 4 : 12.331978741924550 Change is -0.000000836445756 + Root 5 : 12.761099069753350 Change is -0.000028516413372 + Root 6 : 13.709259089095160 Change is -0.000000626394809 + Root 7 : 13.709259089105790 Change is -0.000000626394272 + Root 8 : 14.025269910836340 Change is -0.000001052808251 + Root 9 : 16.108062453439970 Change is -0.000000009213331 + Root 10 : 16.108062453456230 Change is -0.000000009214688 + Iteration 4 Dimension 62 NMult 52 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 0.179060170829555 + Root 7 not converged, maximum delta is 0.179060170829566 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.108651725102373 + Root 10 not converged, maximum delta is 0.108651725102340 + Excitation Energies [eV] at current iteration: + Root 1 : -3.094518379672214 Change is -0.000000000000120 + Root 2 : 6.791498040427316 Change is -0.000000000000290 + Root 3 : 11.012515611936720 Change is -0.000000349237084 + Root 4 : 12.331978741924530 Change is -0.000000000000014 + Root 5 : 12.761098965579760 Change is -0.000000104173589 + Root 6 : 13.709259088791960 Change is -0.000000000303195 + Root 7 : 13.709259088798280 Change is -0.000000000307512 + Root 8 : 14.025269910836690 Change is 0.000000000000356 + Root 9 : 16.108062271328890 Change is -0.000000182111075 + Root 10 : 16.108062271344130 Change is -0.000000182112102 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.023 Y2= 0.023 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.082 Y2= 0.082 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.007 Y2= 0.007 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.016 Y2= 0.016 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-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 1.8770 3.5231 0.5862 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0193 0.0004 0.0001 + 9 -1.3759 0.0949 0.0000 1.9020 0.7506 + 10 -0.0949 -1.3759 0.0000 1.9020 0.7506 + 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 0.2136 0.5705 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0074 0.0001 0.0001 + 9 0.6661 -0.0460 0.0000 0.4458 0.5021 + 10 0.0460 0.6661 0.0000 0.4458 0.5021 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 0.0738 1.0700 0.0000 + 10 -1.0700 0.0738 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 -1.4847 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 -0.9101 -0.9101 -0.7767 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 -0.0236 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 1.0700 -0.0738 + 10 0.0000 0.0000 0.0000 0.0000 0.0738 1.0700 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 71.8253 -71.8253 0.0000 0.0000 + 10 -71.8253 71.8253 0.0000 0.0000 + 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 -0.8675 0.8675 0.5783 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0001 -0.0001 -0.0001 + 9 -0.9165 -0.0044 0.0000 0.9208 0.6139 + 10 -0.0044 -0.9165 0.0000 0.9208 0.6139 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -3.0945 eV -400.66 nm f=-0.0000 =2.000 + 1A -> 2A -0.69742 + 1A -> 4A 0.15253 + 1B -> 2B 0.69742 + 1B -> 4B -0.15253 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.13067846714 + 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 6.7915 eV 182.56 nm f=0.5862 =0.000 + 1A -> 2A 0.73043 + 1B -> 2B 0.73043 + 1A <- 2A -0.19444 + 1B <- 2B -0.19444 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 11.0125 eV 112.58 nm f=0.0000 =2.000 + 1A -> 3A -0.70535 + 1B -> 3B 0.70535 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 12.3320 eV 100.54 nm f=0.0000 =2.000 + 1A -> 2A -0.14655 + 1A -> 4A -0.69154 + 1B -> 2B 0.14655 + 1B -> 4B 0.69154 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.7611 eV 97.16 nm f=0.0000 =0.000 + 1A -> 3A 0.70728 + 1B -> 3B 0.70728 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 13.7093 eV 90.44 nm f=0.0000 =2.000 + 1A -> 5A 0.56812 + 1A -> 6A 0.42106 + 1B -> 5B -0.42106 + 1B -> 6B -0.56812 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.7093 eV 90.44 nm f=0.0000 =2.000 + 1A -> 5A 0.42106 + 1A -> 6A -0.56812 + 1B -> 5B 0.56812 + 1B -> 6B -0.42106 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 14.0253 eV 88.40 nm f=0.0001 =0.000 + 1A -> 2A 0.10589 + 1A -> 4A -0.70489 + 1B -> 2B 0.10589 + 1B -> 4B -0.70489 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.1081 eV 76.97 nm f=0.7506 =0.000 + 1A -> 5A -0.34141 + 1A -> 6A -0.61987 + 1B -> 5B -0.61987 + 1B -> 6B -0.34141 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.1081 eV 76.97 nm f=0.7506 =0.000 + 1A -> 5A -0.61987 + 1A -> 6A 0.34141 + 1B -> 5B 0.34141 + 1B -> 6B -0.61987 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:40:52 2021, MaxMem= 33554432 cpu: 8.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 25 3.307021 + Leave Link 108 at Mon Jan 11 09:40:52 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 1.750000( 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 Mon Jan 11 09:40:53 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.3023869763 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:40:53 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= 1.27D-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 Mon Jan 11 09:40:53 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:40:53 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:40:53 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.03106299448984 + Leave Link 401 at Mon Jan 11 09:40:53 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=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.00965030122603 + DIIS: error= 1.77D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.00965030122603 IErMin= 1 ErrMin= 1.77D-03 + ErrMax= 1.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-05 BMatP= 7.54D-05 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.673 Goal= None Shift= 0.000 + Gap= 1.673 Goal= None Shift= 0.000 + GapD= 1.673 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.53D-05 MaxDP=1.49D-03 OVMax= 4.30D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.00967977118274 Delta-E= -0.000029469957 Rises=F Damp=F + DIIS: error= 5.41D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.00967977118274 IErMin= 2 ErrMin= 5.41D-05 + ErrMax= 5.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 7.54D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.246D-01 0.102D+01 + Coeff: -0.246D-01 0.102D+01 + Gap= 0.266 Goal= None Shift= 0.000 + Gap= 0.266 Goal= None Shift= 0.000 + RMSDP=6.04D-06 MaxDP=1.38D-04 DE=-2.95D-05 OVMax= 2.27D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.00967981568367 Delta-E= -0.000000044501 Rises=F Damp=F + DIIS: error= 5.79D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.00967981568367 IErMin= 1 ErrMin= 5.79D-06 + ErrMax= 5.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 2.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.266 Goal= None Shift= 0.000 + Gap= 0.266 Goal= None Shift= 0.000 + RMSDP=6.04D-06 MaxDP=1.38D-04 DE=-4.45D-08 OVMax= 2.43D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.00967981671059 Delta-E= -0.000000001027 Rises=F Damp=F + DIIS: error= 6.22D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.00967981671059 IErMin= 2 ErrMin= 6.22D-07 + ErrMax= 6.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 2.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D+00 0.110D+01 + Coeff: -0.100D+00 0.110D+01 + Gap= 0.266 Goal= None Shift= 0.000 + Gap= 0.266 Goal= None Shift= 0.000 + RMSDP=1.57D-07 MaxDP=3.17D-06 DE=-1.03D-09 OVMax= 3.71D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.00967981673031 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 3.29D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.00967981673031 IErMin= 3 ErrMin= 3.29D-08 + ErrMax= 3.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-14 BMatP= 2.95D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D-02-0.841D-01 0.108D+01 + Coeff: 0.354D-02-0.841D-01 0.108D+01 + Gap= 0.266 Goal= None Shift= 0.000 + Gap= 0.266 Goal= None Shift= 0.000 + RMSDP=8.82D-09 MaxDP=1.86D-07 DE=-1.97D-11 OVMax= 2.14D-07 + + SCF Done: E(UBHandHLYP) = -1.00967981673 A.U. after 5 cycles + NFock= 5 Conv=0.88D-08 -V/T= 2.3638 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.403234841396D-01 PE=-2.450736170881D+00 EE= 3.983458936735D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:40:54 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12520800D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12520800D+02 + + Leave Link 801 at Mon Jan 11 09:40:54 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -3.174478649840962 + Root 2 : 6.574843623100610 + Root 3 : 10.967670665904860 + Root 4 : 12.199096693197330 + Root 5 : 12.699183808404140 + Root 6 : 13.678895530534090 + Root 7 : 13.678895530546710 + Root 8 : 13.851158701894030 + Root 9 : 16.039109377350430 + Root 10 : 16.039109377363930 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.002119977074259 + Root 4 not converged, maximum delta is 0.001635664397535 + Root 5 not converged, maximum delta is 0.004099887275827 + Root 6 not converged, maximum delta is 0.039517127340400 + Root 7 not converged, maximum delta is 0.039517127340372 + Root 8 not converged, maximum delta is 0.001382614775439 + Root 9 not converged, maximum delta is 0.267413921623883 + Root 10 not converged, maximum delta is 0.267413921623886 + Excitation Energies [eV] at current iteration: + Root 1 : -3.174542091079049 Change is -0.000063441238086 + Root 2 : 6.574741906433699 Change is -0.000101716666910 + Root 3 : 10.966998872879560 Change is -0.000671793025306 + Root 4 : 12.198647069821130 Change is -0.000449623376190 + Root 5 : 12.698341589418810 Change is -0.000842218985330 + Root 6 : 13.678715673270070 Change is -0.000179857264019 + Root 7 : 13.678715673282850 Change is -0.000179857263868 + Root 8 : 13.850726172360310 Change is -0.000432529533722 + Root 9 : 16.038905014262320 Change is -0.000204363088111 + Root 10 : 16.038905014268540 Change is -0.000204363095391 + Iteration 3 Dimension 56 NMult 40 NNew 16 + CISAX will form 16 AO SS matrices at one time. + NMat= 16 NSing= 16 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001712476523969 + Root 4 has converged. + Root 5 not converged, maximum delta is 0.001082860608320 + Root 6 not converged, maximum delta is 0.285853054451268 + Root 7 not converged, maximum delta is 0.285853054451213 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.282231866922184 + Root 10 not converged, maximum delta is 0.282231866922191 + Excitation Energies [eV] at current iteration: + Root 1 : -3.174530876960069 Change is 0.000011214118979 + Root 2 : 6.574741898897482 Change is -0.000000007536217 + Root 3 : 10.966965475452790 Change is -0.000033397426767 + Root 4 : 12.198646192864540 Change is -0.000000876956598 + Root 5 : 12.698313010121930 Change is -0.000028579296876 + Root 6 : 13.678715183040450 Change is -0.000000490229619 + Root 7 : 13.678715183049790 Change is -0.000000490233057 + Root 8 : 13.850724571254890 Change is -0.000001601105421 + Root 9 : 16.038904691486850 Change is -0.000000322775467 + Root 10 : 16.038904691500160 Change is -0.000000322768374 + Iteration 4 Dimension 62 NMult 56 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. + DSYEVD-2 returned Info= 125 IAlg= 4 N= 62 NDim= 62 NE2= 391721 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 0.212399543885036 + Root 7 not converged, maximum delta is 0.212399543885005 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.115623430904988 + Root 10 not converged, maximum delta is 0.115623430904943 + Excitation Energies [eV] at current iteration: + Root 1 : -3.174530876960315 Change is -0.000000000000246 + Root 2 : 6.574741898897469 Change is -0.000000000000013 + Root 3 : 10.966964914275470 Change is -0.000000561177325 + Root 4 : 12.198646192864460 Change is -0.000000000000074 + Root 5 : 12.698312919259300 Change is -0.000000090862636 + Root 6 : 13.678715183037820 Change is -0.000000000002634 + Root 7 : 13.678715183050980 Change is 0.000000000001190 + Root 8 : 13.850724571254840 Change is -0.000000000000054 + Root 9 : 16.038904691100790 Change is -0.000000000386066 + Root 10 : 16.038904691112720 Change is -0.000000000387443 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.014 Y2= 0.014 X2-Y2-1=-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= 1.091 Y2= 0.091 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-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= 1.007 Y2= 0.007 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.017 Y2= 0.017 X2-Y2-1=-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= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.8963 3.5960 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 -0.0538 0.0029 0.0010 + 9 -1.3798 -0.1180 0.0000 1.9179 0.7536 + 10 0.1180 -1.3798 0.0000 1.9179 0.7536 + 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 -0.4518 0.2041 0.5632 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0091 0.0001 0.0001 + 9 0.6617 0.0566 0.0000 0.4410 0.4988 + 10 -0.0566 0.6617 0.0000 0.4410 0.4988 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.0936 1.0941 0.0000 + 10 -1.0941 -0.0936 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 -1.4940 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 -0.9135 -0.9135 -0.7804 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 0.0301 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 1.0941 0.0936 + 10 0.0000 0.0000 0.0000 0.0000 -0.0936 1.0941 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 -91.3330 91.3330 0.0000 0.0000 + 10 91.3330 -91.3330 0.0000 0.0000 + 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 -0.8567 0.8567 0.5711 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0005 0.0005 0.0003 + 9 -0.9130 -0.0067 0.0000 0.9197 0.6131 + 10 -0.0067 -0.9130 0.0000 0.9197 0.6131 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -3.1745 eV -390.56 nm f=-0.0000 =2.000 + 1A -> 2A -0.69576 + 1A -> 4A 0.14554 + 1B -> 2B 0.69576 + 1B -> 4B -0.14554 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.12634168491 + 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 6.5747 eV 188.58 nm f=0.5792 =0.000 + 1A -> 2A 0.73373 + 1B -> 2B 0.73373 + 1A <- 2A -0.20587 + 1B <- 2B -0.20587 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.9670 eV 113.05 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 12.1986 eV 101.64 nm f=0.0000 =2.000 + 1A -> 2A -0.14238 + 1A -> 4A -0.69252 + 1B -> 2B 0.14238 + 1B -> 4B 0.69252 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.6983 eV 97.64 nm f=0.0000 =0.000 + 1A -> 3A 0.70724 + 1B -> 3B 0.70724 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 13.6787 eV 90.64 nm f=0.0000 =2.000 + 1A -> 5A -0.27664 + 1A -> 6A 0.65082 + 1B -> 5B -0.65081 + 1B -> 6B 0.27665 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.6787 eV 90.64 nm f=0.0000 =2.000 + 1A -> 5A 0.65082 + 1A -> 6A 0.27664 + 1B -> 5B -0.27665 + 1B -> 6B -0.65081 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 13.8507 eV 89.51 nm f=0.0010 =0.000 + 1A -> 2A 0.10558 + 1A -> 4A -0.70504 + 1B -> 2B 0.10558 + 1B -> 4B -0.70504 + + Excited state symmetry could not be determined. + Excited State 9: 1.000-?Sym 16.0389 eV 77.30 nm f=0.7536 =0.000 + 1A -> 6A -0.70238 + 1B -> 5B -0.70238 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 16.0389 eV 77.30 nm f=0.7536 =0.000 + 1A -> 5A -0.70238 + 1B -> 6B -0.70238 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:41:03 2021, MaxMem= 33554432 cpu: 8.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 26 3.401507 + Leave Link 108 at Mon Jan 11 09:41:04 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 1.800000( 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 Mon Jan 11 09:41:04 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 0.2939873381 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:41:04 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= 1.32D-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 Mon Jan 11 09:41:04 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:41:04 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:41:04 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.02524422560810 + Leave Link 401 at Mon Jan 11 09:41:04 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=8160760. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -1.00265308915208 + DIIS: error= 1.65D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.00265308915208 IErMin= 1 ErrMin= 1.65D-03 + ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-05 BMatP= 6.50D-05 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.65D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.702 Goal= None Shift= 0.000 + Gap= 1.702 Goal= None Shift= 0.000 + GapD= 1.702 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.31D-05 MaxDP=1.46D-03 OVMax= 4.08D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -1.00267922772092 Delta-E= -0.000026138569 Rises=F Damp=F + DIIS: error= 5.10D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.00267922772092 IErMin= 2 ErrMin= 5.10D-05 + ErrMax= 5.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 6.50D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.252D-01 0.103D+01 + Coeff: -0.252D-01 0.103D+01 + Gap= 0.255 Goal= None Shift= 0.000 + Gap= 0.255 Goal= None Shift= 0.000 + RMSDP=6.01D-06 MaxDP=1.35D-04 DE=-2.61D-05 OVMax= 2.20D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E= -1.00267953160508 Delta-E= -0.000000303884 Rises=F Damp=F + DIIS: error= 4.29D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.00267953160508 IErMin= 1 ErrMin= 4.29D-06 + ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 1.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.255 Goal= None Shift= 0.000 + Gap= 0.255 Goal= None Shift= 0.000 + RMSDP=6.01D-06 MaxDP=1.35D-04 DE=-3.04D-07 OVMax= 2.28D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -1.00267953249926 Delta-E= -0.000000000894 Rises=F Damp=F + DIIS: error= 5.78D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.00267953249926 IErMin= 2 ErrMin= 5.78D-07 + ErrMax= 5.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 1.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D+00 0.111D+01 + Coeff: -0.112D+00 0.111D+01 + Gap= 0.255 Goal= None Shift= 0.000 + Gap= 0.255 Goal= None Shift= 0.000 + RMSDP=1.54D-07 MaxDP=3.16D-06 DE=-8.94D-10 OVMax= 3.52D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -1.00267953251649 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 2.53D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.00267953251649 IErMin= 3 ErrMin= 2.53D-08 + ErrMax= 2.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-14 BMatP= 2.55D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.343D-02-0.722D-01 0.107D+01 + Coeff: 0.343D-02-0.722D-01 0.107D+01 + Gap= 0.255 Goal= None Shift= 0.000 + Gap= 0.255 Goal= None Shift= 0.000 + RMSDP=6.83D-09 MaxDP=1.46D-07 DE=-1.72D-11 OVMax= 1.63D-07 + + SCF Done: E(UBHandHLYP) = -1.00267953252 A.U. after 5 cycles + NFock= 5 Conv=0.68D-08 -V/T= 2.3616 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.364186212166D-01 PE=-2.424823249229D+00 EE= 3.917377573899D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:41:05 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12510800D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12510800D+02 + + Leave Link 801 at Mon Jan 11 09:41:05 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -3.228199740361439 + Root 2 : 6.366227088591454 + Root 3 : 10.925499606495040 + Root 4 : 12.074904086550900 + Root 5 : 12.640707820050220 + Root 6 : 13.656348420450590 + Root 7 : 13.656348420461470 + Root 8 : 13.690010984831340 + Root 9 : 15.978090623488250 + Root 10 : 15.978090623496970 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001675276311873 + Root 4 not converged, maximum delta is 0.001844385418197 + Root 5 not converged, maximum delta is 0.003814610381509 + Root 6 not converged, maximum delta is 0.114208133805604 + Root 7 not converged, maximum delta is 0.114208133805576 + Root 8 not converged, maximum delta is 0.001470954111969 + Root 9 not converged, maximum delta is 0.045251089770406 + Root 10 not converged, maximum delta is 0.045251089770385 + Excitation Energies [eV] at current iteration: + Root 1 : -3.228257985301278 Change is -0.000058244939838 + Root 2 : 6.366096958093244 Change is -0.000130130498211 + Root 3 : 10.925041317980370 Change is -0.000458288514671 + Root 4 : 12.074358609086770 Change is -0.000545477464130 + Root 5 : 12.640007251817480 Change is -0.000700568232742 + Root 6 : 13.656103619096630 Change is -0.000244801353960 + Root 7 : 13.656103619107230 Change is -0.000244801354247 + Root 8 : 13.689535570866130 Change is -0.000475413965207 + Root 9 : 15.977853923377630 Change is -0.000236700110615 + Root 10 : 15.977853923386030 Change is -0.000236700110935 + Iteration 3 Dimension 56 NMult 40 NNew 16 + CISAX will form 16 AO SS matrices at one time. + NMat= 16 NSing= 16 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001490776411538 + Root 4 has converged. + Root 5 not converged, maximum delta is 0.001059237444331 + New state 6 was old state 7 + Root 6 not converged, maximum delta is 0.419615003942604 + New state 7 was old state 6 + Root 7 not converged, maximum delta is 0.419615003942844 + Root 8 has converged. + No map to state 9 + New state 10 was old state 9 + Root 10 not converged, maximum delta is 0.199531772161154 + Excitation Energies [eV] at current iteration: + Root 1 : -3.228245871709469 Change is 0.000012113591808 + Root 2 : 6.366096909197966 Change is -0.000000048895277 + Root 3 : 10.925015687254410 Change is -0.000025630725957 + Root 4 : 12.074357257624790 Change is -0.000001351461980 + Root 5 : 12.639979902482360 Change is -0.000027349335124 + Root 6 : 13.656103182975930 Change is -0.000000436131295 + Root 7 : 13.656103182978650 Change is -0.000000436117972 + Root 8 : 13.689534555691370 Change is -0.000001015174770 + Root 9 : 15.897023646077550 + Root 10 : 15.977853541808860 Change is -0.000000381568771 + Iteration 4 Dimension 63 NMult 56 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 0.008894338373712 + Root 7 not converged, maximum delta is 0.008894338606283 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.027173663269809 + Root 10 not converged, maximum delta is 0.060785250113032 + Excitation Energies [eV] at current iteration: + Root 1 : -3.228245871709533 Change is -0.000000000000063 + Root 2 : 6.366096909197888 Change is -0.000000000000078 + Root 3 : 10.925015499891500 Change is -0.000000187362910 + Root 4 : 12.074357257624760 Change is -0.000000000000029 + Root 5 : 12.639979839612980 Change is -0.000000062869379 + Root 6 : 13.656103182975130 Change is -0.000000000000807 + Root 7 : 13.656103182976830 Change is -0.000000000001825 + Root 8 : 13.689534555691430 Change is 0.000000000000060 + Root 9 : 15.771900638581630 Change is -0.125123007495912 + Root 10 : 15.977853541318610 Change is -0.000000000490250 + Iteration 5 Dimension 65 NMult 63 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 0.150397143764420 + Root 7 not converged, maximum delta is 0.150397143786562 + Root 8 has converged. + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.228245871707559 Change is 0.000000000001974 + Root 2 : 6.366096909198121 Change is 0.000000000000233 + Root 3 : 10.925015499883580 Change is -0.000000000007924 + Root 4 : 12.074357257624810 Change is 0.000000000000056 + Root 5 : 12.639979839612960 Change is -0.000000000000020 + Root 6 : 13.656103182972880 Change is -0.000000000002251 + Root 7 : 13.656103182979120 Change is 0.000000000002287 + Root 8 : 13.689534555691360 Change is -0.000000000000066 + Root 9 : 15.771895154659050 Change is -0.000005483922579 + Root 10 : 15.977853541318700 Change is 0.000000000000094 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.009 Y2= 0.009 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.101 Y2= 0.101 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.007 Y2= 0.007 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.017 Y2= 0.017 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 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 1.9142 3.6640 0.5715 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0870 0.0076 0.0025 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -1.2927 -0.5115 0.0000 1.9326 0.7565 + 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 -0.4413 0.1947 0.5550 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0245 0.0006 0.0008 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.6143 0.2431 0.0000 0.4364 0.4955 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.4134 1.0447 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 -1.5011 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 -0.9164 -0.9164 -0.7832 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 0.0834 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 1.0447 0.4134 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 -377.9044 377.9044 0.0000 0.0000 + 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 -0.8447 0.8447 0.5632 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 -0.0021 0.0021 0.0014 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.7941 -0.1243 0.0000 0.9184 0.6123 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -3.2282 eV -384.06 nm f=-0.0000 =2.000 + 1A -> 2A -0.69543 + 1A -> 4A 0.13936 + 1B -> 2B 0.69543 + 1B -> 4B -0.13936 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.12131539052 + 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 6.3661 eV 194.76 nm f=0.5715 =0.000 + 1A -> 2A 0.73724 + 1B -> 2B 0.73724 + 1A <- 2A -0.21745 + 1B <- 2B -0.21745 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.9250 eV 113.49 nm f=0.0000 =2.000 + 1A -> 3A -0.70559 + 1B -> 3B 0.70559 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 12.0744 eV 102.68 nm f=0.0000 =2.000 + 1A -> 2A -0.13854 + 1A -> 4A -0.69342 + 1B -> 2B 0.13854 + 1B -> 4B 0.69342 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.6400 eV 98.09 nm f=0.0000 =0.000 + 1A -> 3A 0.70719 + 1B -> 3B 0.70719 + + Excited state symmetry could not be determined. + Excited State 6: 3.000-?Sym 13.6561 eV 90.79 nm f=0.0000 =2.000 + 1A -> 6A 0.70650 + 1B -> 5B -0.70650 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.6561 eV 90.79 nm f=0.0000 =2.000 + 1A -> 5A 0.70650 + 1B -> 6B -0.70650 + + Excited state symmetry could not be determined. + Excited State 8: 1.000-?Sym 13.6895 eV 90.57 nm f=0.0025 =0.000 + 1A -> 2A 0.10517 + 1A -> 4A -0.70519 + 1B -> 2B 0.10517 + 1B -> 4B -0.70519 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 15.7719 eV 78.61 nm f=0.0000 =2.000 + 1A -> 7A 0.70504 + 1B -> 7B -0.70504 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.9779 eV 77.60 nm f=0.7565 =0.000 + 1A -> 6A -0.70586 + 1B -> 5B -0.70586 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:41:16 2021, MaxMem= 33554432 cpu: 9.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 27 3.495993 + Leave Link 108 at Mon Jan 11 09:41:16 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 Mon Jan 11 09:41:16 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= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:41:16 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 Mon Jan 11 09:41:17 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:41:17 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:41:17 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.01970697659118 + Leave Link 401 at Mon Jan 11 09:41:17 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=8160732. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.995929353121614 + DIIS: error= 1.54D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.995929353121614 IErMin= 1 ErrMin= 1.54D-03 + ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-05 BMatP= 5.62D-05 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.730 Goal= None Shift= 0.000 + Gap= 1.730 Goal= None Shift= 0.000 + GapD= 1.730 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.11D-05 MaxDP=1.43D-03 OVMax= 3.86D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.995952570583330 Delta-E= -0.000023217462 Rises=F Damp=F + DIIS: error= 4.77D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.995952570583330 IErMin= 2 ErrMin= 4.77D-05 + ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-08 BMatP= 5.62D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.258D-01 0.103D+01 + Coeff: -0.258D-01 0.103D+01 + Gap= 0.246 Goal= None Shift= 0.000 + Gap= 0.246 Goal= None Shift= 0.000 + RMSDP=6.02D-06 MaxDP=1.32D-04 DE=-2.32D-05 OVMax= 2.13D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.995952720621379 Delta-E= -0.000000150038 Rises=F Damp=F + DIIS: error= 3.44D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.995952720621379 IErMin= 1 ErrMin= 3.44D-06 + ErrMax= 3.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 1.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.246 Goal= None Shift= 0.000 + Gap= 0.246 Goal= None Shift= 0.000 + RMSDP=6.02D-06 MaxDP=1.32D-04 DE=-1.50D-07 OVMax= 2.14D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.995952721390566 Delta-E= -0.000000000769 Rises=F Damp=F + DIIS: error= 4.96D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.995952721390566 IErMin= 2 ErrMin= 4.96D-07 + ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 1.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.130D+00 0.113D+01 + Coeff: -0.130D+00 0.113D+01 + Gap= 0.246 Goal= None Shift= 0.000 + Gap= 0.246 Goal= None Shift= 0.000 + RMSDP=1.48D-07 MaxDP=3.20D-06 DE=-7.69D-10 OVMax= 3.33D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.995952721405247 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 1.83D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.995952721405247 IErMin= 3 ErrMin= 1.83D-08 + ErrMax= 1.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-14 BMatP= 2.14D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.688D-01 0.106D+01 + Coeff: 0.541D-02-0.688D-01 0.106D+01 + Gap= 0.246 Goal= None Shift= 0.000 + Gap= 0.246 Goal= None Shift= 0.000 + RMSDP=4.00D-09 MaxDP=8.51D-08 DE=-1.47D-11 OVMax= 9.54D-08 + + SCF Done: E(UBHandHLYP) = -0.995952721405 A.U. after 5 cycles + NFock= 5 Conv=0.40D-08 -V/T= 2.3584 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.331765185984D-01 PE=-2.400565153958D+00 EE= 3.853941795811D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:41:18 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12504076D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12504076D+02 + + Leave Link 801 at Mon Jan 11 09:41:18 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 6 was old state 8 + New state 8 was old state 6 + Excitation Energies [eV] at current iteration: + Root 1 : -3.260735801204126 + Root 2 : 6.165304470955376 + Root 3 : 10.886741497458350 + Root 4 : 11.958897437970230 + Root 5 : 12.586717642699210 + Root 6 : 13.541063127537240 + Root 7 : 13.641056548118740 + Root 8 : 13.641056558386090 + Root 9 : 15.435513995873190 + Root 10 : 15.924744053913110 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001932113521866 + Root 5 not converged, maximum delta is 0.003454083670506 + Root 6 not converged, maximum delta is 0.001496487169893 + Root 7 not converged, maximum delta is 0.156424740837695 + Root 8 not converged, maximum delta is 0.156423295848290 + Root 9 not converged, maximum delta is 0.001387205784840 + Root 10 not converged, maximum delta is 0.001424764849384 + Excitation Energies [eV] at current iteration: + Root 1 : -3.260834441048627 Change is -0.000098639844501 + Root 2 : 6.165248250565507 Change is -0.000056220389868 + Root 3 : 10.886465670883550 Change is -0.000275826574804 + Root 4 : 11.958410939834400 Change is -0.000486498135835 + Root 5 : 12.586131553629250 Change is -0.000586089069962 + Root 6 : 13.540612383937980 Change is -0.000450743599253 + Root 7 : 13.640852237960980 Change is -0.000204310157753 + Root 8 : 13.640852238227620 Change is -0.000204320158463 + Root 9 : 15.434249578657140 Change is -0.001264417216048 + Root 10 : 15.924428323164320 Change is -0.000315730748789 + Iteration 3 Dimension 54 NMult 40 NNew 14 + CISAX will form 14 AO SS matrices at one time. + NMat= 14 NSing= 14 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.148823600437754 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.148823665112273 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.260824445024636 Change is 0.000009996023990 + Root 2 : 6.165248236176799 Change is -0.000000014388708 + Root 3 : 10.886465541382450 Change is -0.000000129501102 + Root 4 : 11.958410048892380 Change is -0.000000890942019 + Root 5 : 12.586106867538200 Change is -0.000024686091049 + Root 6 : 13.540611353233180 Change is -0.000001030704803 + Root 7 : 13.640851813069170 Change is -0.000000425158458 + Root 8 : 13.640851813084620 Change is -0.000000424876363 + Root 9 : 15.434247663635060 Change is -0.000001915022086 + Root 10 : 15.924426892013270 Change is -0.000001431151053 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.008 Y2= 0.008 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.111 Y2= 0.111 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.007 Y2= 0.007 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.017 Y2= 0.017 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.9306 3.7273 0.5630 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1188 0.0141 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 -1.2971 -0.5136 0.0000 1.9463 0.7593 + 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 -0.4308 0.1856 0.5461 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0389 0.0015 0.0020 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.6112 0.2419 0.0000 0.4321 0.4922 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.4228 1.0684 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 -1.5060 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 -0.9188 -0.9188 -0.7845 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1360 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 1.0684 0.4228 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 -387.8109 388.0370 0.0000 0.0754 + 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 -0.8317 0.8317 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 -0.0046 0.0046 0.0031 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.7928 -0.1242 0.0000 0.9170 0.6113 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -3.2608 eV -380.22 nm f=-0.0000 =2.000 + 1A -> 2A -0.69607 + 1A -> 4A 0.13384 + 1B -> 2B 0.69607 + 1B -> 4B -0.13384 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.11578582000 + 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 6.1652 eV 201.10 nm f=0.5630 =0.000 + 1A -> 2A 0.74097 + 1B -> 2B 0.74097 + 1A <- 2A -0.22917 + 1B <- 2B -0.22917 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.8865 eV 113.89 nm f=0.0000 =2.000 + 1A -> 3A -0.70571 + 1B -> 3B 0.70571 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.9584 eV 103.68 nm f=0.0000 =2.000 + 1A -> 2A -0.13501 + 1A -> 4A -0.69423 + 1B -> 2B 0.13501 + 1B -> 4B 0.69423 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.5861 eV 98.51 nm f=0.0000 =0.000 + 1A -> 3A 0.70715 + 1B -> 3B 0.70715 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 13.5406 eV 91.56 nm f=0.0047 =0.000 + 1A -> 2A 0.10469 + 1A -> 4A -0.70535 + 1B -> 2B 0.10469 + 1B -> 4B -0.70535 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.6409 eV 90.89 nm f=0.0000 =2.000 + 1A -> 5A 0.28535 + 1A -> 6A 0.64708 + 1B -> 5B -0.64708 + 1B -> 6B -0.28535 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.6409 eV 90.89 nm f=0.0000 =2.000 + 1A -> 5A 0.64708 + 1A -> 6A -0.28535 + 1B -> 5B 0.28535 + 1B -> 6B -0.64708 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 15.4342 eV 80.33 nm f=0.0000 =2.000 + 1A -> 7A 0.70524 + 1B -> 7B -0.70524 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.9244 eV 77.86 nm f=0.7593 =0.000 + 1A -> 5A -0.49458 + 1A -> 6A -0.50607 + 1B -> 5B -0.50607 + 1B -> 6B -0.49458 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:41:26 2021, MaxMem= 33554432 cpu: 6.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 28 3.590480 + Leave Link 108 at Mon Jan 11 09:41:26 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 Mon Jan 11 09:41:26 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= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:41:26 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 Mon Jan 11 09:41:26 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:41:27 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:41:27 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.01444233773599 + Leave Link 401 at Mon Jan 11 09:41:27 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=8160732. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.989474529494187 + DIIS: error= 1.43D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.989474529494187 IErMin= 1 ErrMin= 1.43D-03 + ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-05 BMatP= 4.88D-05 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.752 Goal= None Shift= 0.000 + Gap= 1.752 Goal= None Shift= 0.000 + GapD= 1.752 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=5.95D-05 MaxDP=1.39D-03 OVMax= 3.66D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.989495179685163 Delta-E= -0.000020650191 Rises=F Damp=F + DIIS: error= 4.44D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.989495179685163 IErMin= 2 ErrMin= 4.44D-05 + ErrMax= 4.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-08 BMatP= 4.88D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D-01 0.103D+01 + Coeff: -0.263D-01 0.103D+01 + Gap= 0.236 Goal= None Shift= 0.000 + Gap= 0.236 Goal= None Shift= 0.000 + RMSDP=6.04D-06 MaxDP=1.29D-04 DE=-2.07D-05 OVMax= 2.05D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.989494722747802 Delta-E= 0.000000456937 Rises=F Damp=F + DIIS: error= 3.65D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.989494722747802 IErMin= 1 ErrMin= 3.65D-06 + ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.236 Goal= None Shift= 0.000 + Gap= 0.236 Goal= None Shift= 0.000 + RMSDP=6.04D-06 MaxDP=1.29D-04 DE= 4.57D-07 OVMax= 2.00D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.989494723410745 Delta-E= -0.000000000663 Rises=F Damp=F + DIIS: error= 4.78D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.989494723410745 IErMin= 2 ErrMin= 4.78D-07 + ErrMax= 4.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 1.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D+00 0.113D+01 + Coeff: -0.131D+00 0.113D+01 + Gap= 0.236 Goal= None Shift= 0.000 + Gap= 0.236 Goal= None Shift= 0.000 + RMSDP=1.41D-07 MaxDP=3.14D-06 DE=-6.63D-10 OVMax= 3.09D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.989494723423120 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 1.94D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.989494723423120 IErMin= 3 ErrMin= 1.94D-08 + ErrMax= 1.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-14 BMatP= 1.79D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.703D-02-0.790D-01 0.107D+01 + Coeff: 0.703D-02-0.790D-01 0.107D+01 + Gap= 0.236 Goal= None Shift= 0.000 + Gap= 0.236 Goal= None Shift= 0.000 + RMSDP=3.45D-09 MaxDP=7.18D-08 DE=-1.24D-11 OVMax= 8.23D-08 + + SCF Done: E(UBHandHLYP) = -0.989494723423 A.U. after 5 cycles + NFock= 5 Conv=0.34D-08 -V/T= 2.3545 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.305379813480D-01 PE=-2.377849886845D+00 EE= 3.793028617629D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:41:28 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12499406D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12499406D+02 + + Leave Link 801 at Mon Jan 11 09:41:28 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : -3.276131329817970 + Root 2 : 5.971927790206484 + Root 3 : 10.851178566791260 + Root 4 : 11.850633032779240 + Root 5 : 12.537029417080890 + Root 6 : 13.403457355876900 + Root 7 : 13.632693544165340 + Root 8 : 13.632693905791390 + Root 9 : 15.113588126056180 + Root 10 : 15.878479462971830 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.002003798864412 + Root 5 not converged, maximum delta is 0.003026454944293 + Root 6 not converged, maximum delta is 0.001533268141159 + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.111106489562007 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.111087394802407 + Root 9 not converged, maximum delta is 0.001224573267658 + Root 10 not converged, maximum delta is 0.001005755496553 + Excitation Energies [eV] at current iteration: + Root 1 : -3.276224293248223 Change is -0.000092963430253 + Root 2 : 5.971879412588050 Change is -0.000048377618434 + Root 3 : 10.850994908214150 Change is -0.000183658577110 + Root 4 : 11.850164208107200 Change is -0.000468824672039 + Root 5 : 12.536562078863440 Change is -0.000467338217454 + Root 6 : 13.402948715300270 Change is -0.000508640576625 + Root 7 : 13.632426807886590 Change is -0.000267097904803 + Root 8 : 13.632426813708550 Change is -0.000266730456791 + Root 9 : 15.112549782392330 Change is -0.001038343663851 + Root 10 : 15.878195970421650 Change is -0.000283492550177 + Iteration 3 Dimension 54 NMult 40 NNew 14 + CISAX will form 14 AO SS matrices at one time. + NMat= 14 NSing= 14 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.123329637983622 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.123349891518184 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.276215794388411 Change is 0.000008498859812 + Root 2 : 5.971879406470102 Change is -0.000000006117948 + Root 3 : 10.850994888272120 Change is -0.000000019942023 + Root 4 : 11.850163661082730 Change is -0.000000547024471 + Root 5 : 12.536542341085540 Change is -0.000019737777903 + Root 6 : 13.402947976498720 Change is -0.000000738801557 + Root 7 : 13.632426312746910 Change is -0.000000500961639 + Root 8 : 13.632426312799360 Change is -0.000000495087231 + Root 9 : 15.112548593375860 Change is -0.000001189016461 + Root 10 : 15.878187702910340 Change is -0.000008267511316 + Iteration 4 Dimension 55 NMult 54 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. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.056723659399168 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.056723560473980 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.276215794388173 Change is 0.000000000000238 + Root 2 : 5.971879406470226 Change is 0.000000000000124 + Root 3 : 10.850994888272050 Change is -0.000000000000077 + Root 4 : 11.850163661082780 Change is 0.000000000000048 + Root 5 : 12.536542341085520 Change is -0.000000000000020 + Root 6 : 13.402947976498720 Change is 0.000000000000000 + Root 7 : 13.632426312564820 Change is -0.000000000234532 + Root 8 : 13.632426312746160 Change is -0.000000000000749 + Root 9 : 15.112548593375870 Change is 0.000000000000006 + Root 10 : 15.878187699950570 Change is -0.000000002959767 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.009 Y2= 0.009 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.122 Y2= 0.122 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.007 Y2= 0.007 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.017 Y2= 0.017 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 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 1.9458 3.7860 0.5539 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1494 0.0223 0.0073 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -1.3010 -0.5160 0.0000 1.9588 0.7620 + 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 0.1766 0.5366 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0523 0.0027 0.0037 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.6081 0.2412 0.0000 0.4280 0.4890 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.4330 1.0917 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 -1.5090 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 -0.9209 -0.9209 -0.7836 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1879 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 1.0917 0.4330 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 -398.3761 398.3767 0.0000 0.0002 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.8178 0.8178 0.5452 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0078 0.0078 0.0052 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.7911 -0.1245 0.0000 0.9156 0.6104 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -3.2762 eV -378.44 nm f=-0.0000 =2.000 + 1A -> 2A -0.69747 + 1A -> 4A 0.12884 + 1B -> 2B 0.69747 + 1B -> 4B -0.12884 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.10989344372 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 5.9719 eV 207.61 nm f=0.5539 =0.000 + 1A -> 2A 0.74490 + 1B -> 2B 0.74490 + 1A <- 2A -0.24105 + 1B <- 2B -0.24105 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.8510 eV 114.26 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 11.8502 eV 104.63 nm f=0.0000 =2.000 + 1A -> 2A -0.13176 + 1A -> 4A -0.69496 + 1B -> 2B 0.13176 + 1B -> 4B 0.69496 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.5365 eV 98.90 nm f=0.0000 =0.000 + 1A -> 3A 0.70711 + 1B -> 3B 0.70711 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 13.4029 eV 92.51 nm f=0.0073 =0.000 + 1A -> 2A 0.10417 + 1A -> 4A -0.70551 + 1B -> 2B 0.10417 + 1B -> 4B -0.70551 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.6324 eV 90.95 nm f=0.0000 =2.000 + 1A -> 5A 0.44383 + 1A -> 6A 0.55061 + 1B -> 5B -0.55061 + 1B -> 6B -0.44383 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.6324 eV 90.95 nm f=0.0000 =2.000 + 1A -> 5A 0.55061 + 1A -> 6A -0.44383 + 1B -> 5B 0.44383 + 1B -> 6B -0.55061 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 15.1125 eV 82.04 nm f=0.0000 =2.000 + 1A -> 7A 0.70545 + 1B -> 7B -0.70545 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.8782 eV 78.08 nm f=0.7620 =0.000 + 1A -> 5A -0.38920 + 1A -> 6A -0.59095 + 1B -> 5B -0.59095 + 1B -> 6B -0.38920 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 6.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 29 3.684966 + Leave Link 108 at Mon Jan 11 09:41:36 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 Mon Jan 11 09:41:36 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= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:41:36 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= 1.46D-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 Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.00944073484865 + Leave Link 401 at Mon Jan 11 09:41:37 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=8160732. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.983282606758316 + DIIS: error= 1.34D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.983282606758316 IErMin= 1 ErrMin= 1.34D-03 + ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 4.25D-05 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.767 Goal= None Shift= 0.000 + Gap= 1.767 Goal= None Shift= 0.000 + GapD= 1.767 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=5.82D-05 MaxDP=1.36D-03 OVMax= 3.47D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.983301000906872 Delta-E= -0.000018394149 Rises=F Damp=F + DIIS: error= 4.10D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.983301000906872 IErMin= 2 ErrMin= 4.10D-05 + ErrMax= 4.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 4.25D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.267D-01 0.103D+01 + Coeff: -0.267D-01 0.103D+01 + Gap= 0.228 Goal= None Shift= 0.000 + Gap= 0.228 Goal= None Shift= 0.000 + RMSDP=6.08D-06 MaxDP=1.27D-04 DE=-1.84D-05 OVMax= 1.98D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.983299831517543 Delta-E= 0.000001169389 Rises=F Damp=F + DIIS: error= 3.99D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.983299831517543 IErMin= 1 ErrMin= 3.99D-06 + ErrMax= 3.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.06D-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=6.08D-06 MaxDP=1.27D-04 DE= 1.17D-06 OVMax= 1.85D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.983299832084448 Delta-E= -0.000000000567 Rises=F Damp=F + DIIS: error= 4.71D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.983299832084448 IErMin= 2 ErrMin= 4.71D-07 + ErrMax= 4.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 1.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D+00 0.112D+01 + Coeff: -0.117D+00 0.112D+01 + Gap= 0.228 Goal= None Shift= 0.000 + Gap= 0.228 Goal= None Shift= 0.000 + RMSDP=1.31D-07 MaxDP=2.96D-06 DE=-5.67D-10 OVMax= 2.79D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.983299832094755 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 2.20D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.983299832094755 IErMin= 3 ErrMin= 2.20D-08 + ErrMax= 2.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-14 BMatP= 1.52D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.576D-02-0.812D-01 0.108D+01 + Coeff: 0.576D-02-0.812D-01 0.108D+01 + Gap= 0.228 Goal= None Shift= 0.000 + Gap= 0.228 Goal= None Shift= 0.000 + RMSDP=4.52D-09 MaxDP=9.63D-08 DE=-1.03D-11 OVMax= 1.05D-07 + + SCF Done: E(UBHandHLYP) = -0.983299832095 A.U. after 5 cycles + NFock= 5 Conv=0.45D-08 -V/T= 2.3499 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.284482353956D-01 PE=-2.356573255383D+00 EE= 3.734522604104D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:41:38 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12495053D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12495053D+02 + + Leave Link 801 at Mon Jan 11 09:41:38 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -3.277447387472195 + Root 2 : 5.785720814866788 + Root 3 : 10.818216431501730 + Root 4 : 11.749499446204490 + Root 5 : 12.491378690154860 + Root 6 : 13.276093838417300 + Root 7 : 13.630608497833370 + Root 8 : 13.630608565602130 + Root 9 : 14.809163180765550 + Root 10 : 15.839036951978940 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.002126643165411 + Root 5 not converged, maximum delta is 0.002620882442993 + Root 6 not converged, maximum delta is 0.001739551244281 + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.178515468399956 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.178515481512707 + Root 9 not converged, maximum delta is 0.001169595630608 + Root 10 not converged, maximum delta is 0.001141025672781 + Excitation Energies [eV] at current iteration: + Root 1 : -3.277526489383638 Change is -0.000079101911444 + Root 2 : 5.785675731791147 Change is -0.000045083075641 + Root 3 : 10.818075150874990 Change is -0.000141280626736 + Root 4 : 11.749036829412060 Change is -0.000462616792426 + Root 5 : 12.490913378297590 Change is -0.000465311857273 + Root 6 : 13.275624321205260 Change is -0.000469517212041 + Root 7 : 13.630331044941120 Change is -0.000277520661002 + Root 8 : 13.630331047119380 Change is -0.000277450713991 + Root 9 : 14.808436265491040 Change is -0.000726915274515 + Root 10 : 15.838763208982290 Change is -0.000273742996655 + Iteration 3 Dimension 54 NMult 40 NNew 14 + CISAX will form 14 AO SS matrices at one time. + NMat= 14 NSing= 14 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.465158194186796 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.465158827738707 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.277519153736566 Change is 0.000007335647073 + Root 2 : 5.785675725693115 Change is -0.000000006098033 + Root 3 : 10.818074882903450 Change is -0.000000267971543 + Root 4 : 11.749036583370860 Change is -0.000000246041204 + Root 5 : 12.490889358187400 Change is -0.000024020110183 + Root 6 : 13.275623729866560 Change is -0.000000591338700 + Root 7 : 13.630330535804790 Change is -0.000000511314591 + Root 8 : 13.630330536860850 Change is -0.000000508080278 + Root 9 : 14.808435451439890 Change is -0.000000814051153 + Root 10 : 15.838762787484360 Change is -0.000000421497927 + Iteration 4 Dimension 55 NMult 54 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. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.048595615653924 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.048594653173609 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.277519153736465 Change is 0.000000000000100 + Root 2 : 5.785675725693129 Change is 0.000000000000014 + Root 3 : 10.818074882903480 Change is 0.000000000000023 + Root 4 : 11.749036583370850 Change is -0.000000000000008 + Root 5 : 12.490889358187450 Change is 0.000000000000045 + Root 6 : 13.275623729866610 Change is 0.000000000000050 + Root 7 : 13.630330535726920 Change is -0.000000001133929 + Root 8 : 13.630330535802910 Change is -0.000000000001876 + Root 9 : 14.808435451439900 Change is 0.000000000000018 + Root 10 : 15.838762781666410 Change is -0.000000005817953 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.012 Y2= 0.012 X2-Y2-1= 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= 1.134 Y2= 0.134 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.008 Y2= 0.008 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.018 Y2= 0.018 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-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 1.9597 3.8402 0.5443 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1786 0.0319 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 -1.3048 -0.5176 0.0000 1.9704 0.7646 + 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 -0.4098 0.1679 0.5266 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0649 0.0042 0.0057 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.6054 0.2401 0.0000 0.4241 0.4857 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.4424 1.1153 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 -1.5101 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 -0.9227 -0.9227 -0.7800 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.2390 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 1.1153 0.4424 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 -408.2167 408.2168 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 -0.8031 0.8031 0.5354 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0116 0.0116 0.0077 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.7899 -0.1243 0.0000 0.9142 0.6094 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -3.2775 eV -378.29 nm f=-0.0000 =2.000 + 1A -> 2A -0.69949 + 1A -> 4A 0.12429 + 1B -> 2B 0.69949 + 1B -> 4B -0.12429 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.10374644997 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 5.7857 eV 214.30 nm f=0.5443 =0.000 + 1A -> 2A 0.74905 + 1B -> 2B 0.74905 + 1A <- 2A -0.25306 + 1B <- 2B -0.25306 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.8181 eV 114.61 nm f=0.0000 =2.000 + 1A -> 3A -0.70597 + 1B -> 3B 0.70597 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.7490 eV 105.53 nm f=0.0000 =2.000 + 1A -> 2A -0.12878 + 1A -> 4A -0.69564 + 1B -> 2B 0.12878 + 1B -> 4B 0.69564 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.4909 eV 99.26 nm f=0.0000 =0.000 + 1A -> 3A 0.70706 + 1B -> 3B 0.70706 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 13.2756 eV 93.39 nm f=0.0104 =0.000 + 1A -> 2A 0.10362 + 1A -> 4A -0.70567 + 1B -> 2B 0.10362 + 1B -> 4B -0.70567 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.6303 eV 90.96 nm f=0.0000 =2.000 + 1A -> 5A 0.37876 + 1A -> 6A 0.59725 + 1B -> 5B -0.59725 + 1B -> 6B -0.37876 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.6303 eV 90.96 nm f=0.0000 =2.000 + 1A -> 5A 0.59725 + 1A -> 6A -0.37877 + 1B -> 5B 0.37876 + 1B -> 6B -0.59725 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.8084 eV 83.73 nm f=0.0000 =2.000 + 1A -> 7A 0.70566 + 1B -> 7B -0.70566 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.8388 eV 78.28 nm f=0.7646 =0.000 + 1A -> 5A -0.56523 + 1A -> 6A -0.42566 + 1B -> 5B -0.42566 + 1B -> 6B -0.56522 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:41:45 2021, MaxMem= 33554432 cpu: 6.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 30 3.779452 + Leave Link 108 at Mon Jan 11 09:41:45 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 Mon Jan 11 09:41:45 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= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:41:45 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= 1.50D-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 Mon Jan 11 09:41:45 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:41:45 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:41:46 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.00469231952751 + Leave Link 401 at Mon Jan 11 09:41:46 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=8160732. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.977346736288735 + DIIS: error= 1.25D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.977346736288735 IErMin= 1 ErrMin= 1.25D-03 + ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 3.72D-05 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.772 Goal= None Shift= 0.000 + Gap= 1.772 Goal= None Shift= 0.000 + GapD= 1.772 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=5.73D-05 MaxDP=1.33D-03 OVMax= 3.30D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.977363148287531 Delta-E= -0.000016411999 Rises=F Damp=F + DIIS: error= 3.77D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.977363148287531 IErMin= 2 ErrMin= 3.77D-05 + ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-08 BMatP= 3.72D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.270D-01 0.103D+01 + Coeff: -0.270D-01 0.103D+01 + Gap= 0.219 Goal= None Shift= 0.000 + Gap= 0.219 Goal= None Shift= 0.000 + RMSDP=6.11D-06 MaxDP=1.24D-04 DE=-1.64D-05 OVMax= 1.90D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.977361566579467 Delta-E= 0.000001581708 Rises=F Damp=F + DIIS: error= 4.01D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.977361566579467 IErMin= 1 ErrMin= 4.01D-06 + ErrMax= 4.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-10 BMatP= 9.55D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.219 Goal= None Shift= 0.000 + Gap= 0.219 Goal= None Shift= 0.000 + RMSDP=6.11D-06 MaxDP=1.24D-04 DE= 1.58D-06 OVMax= 1.66D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.977361567039144 Delta-E= -0.000000000460 Rises=F Damp=F + DIIS: error= 4.43D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.977361567039144 IErMin= 2 ErrMin= 4.43D-07 + ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 9.55D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D+00 0.111D+01 + Coeff: -0.109D+00 0.111D+01 + Gap= 0.219 Goal= None Shift= 0.000 + Gap= 0.219 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=2.70D-06 DE=-4.60D-10 OVMax= 2.47D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.977361567047336 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 1.98D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.977361567047336 IErMin= 3 ErrMin= 1.98D-08 + ErrMax= 1.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-14 BMatP= 1.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.539D-02-0.850D-01 0.108D+01 + Coeff: 0.539D-02-0.850D-01 0.108D+01 + Gap= 0.219 Goal= None Shift= 0.000 + Gap= 0.219 Goal= None Shift= 0.000 + RMSDP=4.88D-09 MaxDP=1.02D-07 DE=-8.19D-12 OVMax= 1.10D-07 + + SCF Done: E(UBHandHLYP) = -0.977361567047 A.U. after 5 cycles + NFock= 5 Conv=0.49D-08 -V/T= 2.3446 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.268567131371D-01 PE=-2.336638358141D+00 EE= 3.678314736620D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:41:47 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12489214D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12489214D+02 + + Leave Link 801 at Mon Jan 11 09:41:47 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -3.267165141124391 + Root 2 : 5.606369926642099 + Root 3 : 10.787115309329070 + Root 4 : 11.655005356989800 + Root 5 : 12.449047488539280 + Root 6 : 13.158269592360200 + Root 7 : 13.634288952925770 + Root 8 : 13.634288966529400 + Root 9 : 14.523773067150450 + Root 10 : 15.806127025491410 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.002208655542098 + Root 5 not converged, maximum delta is 0.002130893276483 + Root 6 not converged, maximum delta is 0.001769489899009 + Root 7 not converged, maximum delta is 0.424339914457469 + Root 8 not converged, maximum delta is 0.424340066764096 + Root 9 not converged, maximum delta is 0.001197309033892 + Root 10 not converged, maximum delta is 0.001137890625111 + Excitation Energies [eV] at current iteration: + Root 1 : -3.267220309472789 Change is -0.000055168348398 + Root 2 : 5.606327331687469 Change is -0.000042594954630 + Root 3 : 10.786916628573280 Change is -0.000198680755792 + Root 4 : 11.654503965682180 Change is -0.000501391307621 + Root 5 : 12.448504112273290 Change is -0.000543376265986 + Root 6 : 13.157804993526420 Change is -0.000464598833771 + Root 7 : 13.634100691728530 Change is -0.000188261197237 + Root 8 : 13.634100691861680 Change is -0.000188274667716 + Root 9 : 14.523015543457620 Change is -0.000757523692828 + Root 10 : 15.805833248402790 Change is -0.000293777088621 + Iteration 3 Dimension 54 NMult 40 NNew 14 + CISAX will form 14 AO SS matrices at one time. + NMat= 14 NSing= 14 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.159971249644117 + Root 8 not converged, maximum delta is 0.159971228368982 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.267213154279574 Change is 0.000007155193215 + Root 2 : 5.606327324157109 Change is -0.000000007530360 + Root 3 : 10.786916083901740 Change is -0.000000544671540 + Root 4 : 11.654503281242530 Change is -0.000000684439655 + Root 5 : 12.448475228683590 Change is -0.000028883589693 + Root 6 : 13.157804505751330 Change is -0.000000487775096 + Root 7 : 13.634100266070850 Change is -0.000000425657678 + Root 8 : 13.634100266074760 Change is -0.000000425786920 + Root 9 : 14.523013910749930 Change is -0.000001632707683 + Root 10 : 15.805832321123650 Change is -0.000000927279141 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.017 Y2= 0.017 X2-Y2-1= 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= 1.147 Y2= 0.147 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.008 Y2= 0.008 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.018 Y2= 0.018 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 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 1.9724 3.8903 0.5343 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.2066 0.0427 0.0138 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -1.3084 -0.5187 0.0000 1.9811 0.7672 + 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 -0.3994 0.1595 0.5162 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0765 0.0059 0.0081 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.6028 0.2391 0.0000 0.4205 0.4826 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.4518 1.1391 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 -1.5095 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 -0.9241 -0.9241 -0.7731 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.2893 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 1.1391 0.4518 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 -418.0196 417.8288 0.0000 -0.0636 + 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 -0.0158 0.0158 0.0105 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.7887 -0.1240 0.0000 0.9127 0.6085 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -3.2672 eV -379.48 nm f=-0.0000 =2.000 + 1A -> 2A -0.70203 + 1A -> 4A 0.12012 + 1B -> 2B 0.70203 + 1B -> 4B -0.12012 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.09742944640 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 5.6063 eV 221.15 nm f=0.5343 =0.000 + 1A -> 2A 0.75341 + 1B -> 2B 0.75341 + 1A <- 2A -0.26520 + 1B <- 2B -0.26520 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.7869 eV 114.94 nm f=0.0000 =2.000 + 1A -> 3A -0.70609 + 1B -> 3B 0.70609 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.6545 eV 106.38 nm f=0.0000 =2.000 + 1A -> 2A -0.12604 + 1A -> 4A -0.69625 + 1B -> 2B 0.12604 + 1B -> 4B 0.69625 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.4485 eV 99.60 nm f=0.0000 =0.000 + 1A -> 3A 0.70701 + 1B -> 3B 0.70701 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 13.1578 eV 94.23 nm f=0.0138 =0.000 + 1A -> 2A 0.10307 + 1A -> 4A -0.70583 + 1B -> 2B 0.10307 + 1B -> 4B -0.70583 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.6341 eV 90.94 nm f=0.0000 =2.000 + 1A -> 5A -0.44835 + 1A -> 6A 0.54696 + 1B -> 5B -0.54696 + 1B -> 6B 0.44835 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.6341 eV 90.94 nm f=0.0000 =2.000 + 1A -> 5A 0.54696 + 1A -> 6A 0.44835 + 1B -> 5B -0.44835 + 1B -> 6B -0.54696 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.5230 eV 85.37 nm f=0.0000 =2.000 + 1A -> 7A 0.70589 + 1B -> 7B -0.70589 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.8058 eV 78.44 nm f=0.7672 =0.000 + 1A -> 6A -0.70247 + 1B -> 5B -0.70247 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 6.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 31 3.873939 + Leave Link 108 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.050000( 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 Mon Jan 11 09:41:54 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 0.2581352237 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:41:54 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= 1.54D-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 Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.00018743980747 + Leave Link 401 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160732. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.971659795311859 + DIIS: error= 1.17D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.971659795311859 IErMin= 1 ErrMin= 1.17D-03 + ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-05 BMatP= 3.27D-05 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.768 Goal= None Shift= 0.000 + Gap= 1.768 Goal= None Shift= 0.000 + GapD= 1.768 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=5.66D-05 MaxDP=1.30D-03 OVMax= 3.13D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.971674462319130 Delta-E= -0.000014667007 Rises=F Damp=F + DIIS: error= 3.45D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.971674462319130 IErMin= 2 ErrMin= 3.45D-05 + ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-08 BMatP= 3.27D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.273D-01 0.103D+01 + Coeff: -0.273D-01 0.103D+01 + Gap= 0.211 Goal= None Shift= 0.000 + Gap= 0.211 Goal= None Shift= 0.000 + RMSDP=6.13D-06 MaxDP=1.23D-04 DE=-1.47D-05 OVMax= 1.83D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.971672957400711 Delta-E= 0.000001504918 Rises=F Damp=F + DIIS: error= 3.59D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.971672957400711 IErMin= 1 ErrMin= 3.59D-06 + ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-10 BMatP= 8.43D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.211 Goal= None Shift= 0.000 + Gap= 0.211 Goal= None Shift= 0.000 + RMSDP=6.13D-06 MaxDP=1.23D-04 DE= 1.50D-06 OVMax= 1.41D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.971672957740568 Delta-E= -0.000000000340 Rises=F Damp=F + DIIS: error= 3.74D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.971672957740568 IErMin= 2 ErrMin= 3.74D-07 + ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-12 BMatP= 8.43D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.964D-01 0.110D+01 + Coeff: -0.964D-01 0.110D+01 + Gap= 0.211 Goal= None Shift= 0.000 + Gap= 0.211 Goal= None Shift= 0.000 + RMSDP=1.00D-07 MaxDP=2.38D-06 DE=-3.40D-10 OVMax= 2.08D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.971672957746470 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.86D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.971672957746470 IErMin= 3 ErrMin= 1.86D-08 + ErrMax= 1.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-14 BMatP= 9.26D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.564D-02-0.994D-01 0.109D+01 + Coeff: 0.564D-02-0.994D-01 0.109D+01 + Gap= 0.211 Goal= None Shift= 0.000 + Gap= 0.211 Goal= None Shift= 0.000 + RMSDP=5.57D-09 MaxDP=1.14D-07 DE=-5.90D-12 OVMax= 1.16D-07 + + SCF Done: E(UBHandHLYP) = -0.971672957746 A.U. after 5 cycles + NFock= 5 Conv=0.56D-08 -V/T= 2.3389 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.257169249321D-01 PE=-2.317955237394D+00 EE= 3.624301310127D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:41:55 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12480442D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12480442D+02 + + Leave Link 801 at Mon Jan 11 09:41:55 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -3.247205980716994 + Root 2 : 5.433569387279741 + Root 3 : 10.756787144928970 + Root 4 : 11.566517800580000 + Root 5 : 12.409116368980790 + Root 6 : 13.049192741187260 + Root 7 : 13.643539915473160 + Root 8 : 13.643539924790920 + Root 9 : 14.257746522159340 + Root 10 : 15.779338588753120 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001176800062583 + Root 4 not converged, maximum delta is 0.002304988992522 + Root 5 not converged, maximum delta is 0.002504098163311 + Root 6 not converged, maximum delta is 0.001758789371008 + Root 7 not converged, maximum delta is 0.268871507826669 + Root 8 not converged, maximum delta is 0.268866420608616 + Root 9 not converged, maximum delta is 0.001550655852309 + Root 10 not converged, maximum delta is 0.001019107977167 + Excitation Energies [eV] at current iteration: + Root 1 : -3.247316404763746 Change is -0.000110424046752 + Root 2 : 5.433530988161368 Change is -0.000038399118374 + Root 3 : 10.756485615375020 Change is -0.000301529553946 + Root 4 : 11.566088667016770 Change is -0.000429133563224 + Root 5 : 12.408436505914850 Change is -0.000679863065941 + Root 6 : 13.048737971106490 Change is -0.000454770080767 + Root 7 : 13.643289544372980 Change is -0.000250371100176 + Root 8 : 13.643289548455460 Change is -0.000250376335459 + Root 9 : 14.257048058674000 Change is -0.000698463485333 + Root 10 : 15.779115339325410 Change is -0.000223249427713 + Iteration 3 Dimension 56 NMult 40 NNew 16 + CISAX will form 16 AO SS matrices at one time. + NMat= 16 NSing= 16 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.187573669865066 + Root 8 not converged, maximum delta is 0.187569718256947 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.247314750669810 Change is 0.000001654093936 + Root 2 : 5.433530981615851 Change is -0.000000006545517 + Root 3 : 10.756485041682470 Change is -0.000000573692552 + Root 4 : 11.566087595800260 Change is -0.000001071216511 + Root 5 : 12.408405829767880 Change is -0.000030676146965 + Root 6 : 13.048737546290200 Change is -0.000000424816289 + Root 7 : 13.643289297426350 Change is -0.000000246946634 + Root 8 : 13.643289297457120 Change is -0.000000250998343 + Root 9 : 14.257047337785310 Change is -0.000000720888698 + Root 10 : 15.779110061035260 Change is -0.000005278290142 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.023 Y2= 0.023 X2-Y2-1=-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= 1.160 Y2= 0.160 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.008 Y2= 0.008 X2-Y2-1=-8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.018 Y2= 0.018 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.9840 3.9363 0.5240 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.2333 0.0544 0.0174 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -1.3113 -0.5210 0.0000 1.9909 0.7696 + 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 -0.3891 0.1514 0.5054 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0874 0.0076 0.0106 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.6002 0.2385 0.0000 0.4171 0.4795 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.4619 1.1626 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 -1.5072 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 -0.9250 -0.9250 -0.7627 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.3387 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 1.1626 0.4619 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 -428.3257 428.3245 0.0000 -0.0004 + 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 -0.7719 0.7719 0.5146 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0204 0.0204 0.0136 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.7870 -0.1242 0.0000 0.9113 0.6075 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -3.2473 eV -381.81 nm f=-0.0000 =2.000 + 1A -> 2A -0.70499 + 1A -> 4A 0.11627 + 1B -> 2B 0.70499 + 1B -> 4B -0.11627 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.09100958419 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 5.4335 eV 228.18 nm f=0.5240 =0.000 + 1A -> 2A 0.75797 + 1B -> 2B 0.75797 + 1A <- 2A -0.27748 + 1B <- 2B -0.27748 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.7565 eV 115.26 nm f=0.0000 =2.000 + 1A -> 3A -0.70618 + 1B -> 3B 0.70618 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.5661 eV 107.20 nm f=0.0000 =2.000 + 1A -> 2A -0.12352 + 1A -> 4A -0.69681 + 1B -> 2B 0.12352 + 1B -> 4B 0.69681 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.4084 eV 99.92 nm f=0.0000 =0.000 + 1A -> 3A 0.70697 + 1B -> 3B 0.70697 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 13.0487 eV 95.02 nm f=0.0174 =0.000 + 1A -> 2A 0.10253 + 1A -> 4A -0.70598 + 1B -> 2B 0.10253 + 1B -> 4B -0.70598 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.6433 eV 90.88 nm f=0.0000 =2.000 + 1A -> 5A 0.68507 + 1A -> 6A -0.17570 + 1B -> 5B 0.17570 + 1B -> 6B -0.68507 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.6433 eV 90.88 nm f=0.0000 =2.000 + 1A -> 5A 0.17570 + 1A -> 6A 0.68507 + 1B -> 5B -0.68507 + 1B -> 6B -0.17570 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.2570 eV 86.96 nm f=0.0000 =2.000 + 1A -> 7A 0.70610 + 1B -> 7B -0.70610 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.7791 eV 78.57 nm f=0.7696 =0.000 + 1A -> 5A -0.31518 + 1A -> 6A -0.63346 + 1B -> 5B -0.63346 + 1B -> 6B -0.31519 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:42:02 2021, MaxMem= 33554432 cpu: 6.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 32 3.968425 + Leave Link 108 at Mon Jan 11 09:42:02 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 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 Mon Jan 11 09:42:02 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2519891469 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:42:02 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= 1.58D-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 Mon Jan 11 09:42:03 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:42:03 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:42:03 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.995916618895788 + Leave Link 401 at Mon Jan 11 09:42:03 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160676. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.966214622247057 + DIIS: error= 1.10D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.966214622247057 IErMin= 1 ErrMin= 1.10D-03 + ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 2.88D-05 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-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=5.59D-05 MaxDP=1.27D-03 OVMax= 2.98D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.966227745190092 Delta-E= -0.000013122943 Rises=F Damp=F + DIIS: error= 3.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.966227745190092 IErMin= 2 ErrMin= 3.13D-05 + ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-08 BMatP= 2.88D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.275D-01 0.103D+01 + Coeff: -0.275D-01 0.103D+01 + Gap= 0.204 Goal= None Shift= 0.000 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=6.11D-06 MaxDP=1.21D-04 DE=-1.31D-05 OVMax= 1.75D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.966226667177943 Delta-E= 0.000001078012 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.966226667177943 IErMin= 1 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 1.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.204 Goal= None Shift= 0.000 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=6.11D-06 MaxDP=1.21D-04 DE= 1.08D-06 OVMax= 1.14D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.966226667443909 Delta-E= -0.000000000266 Rises=F Damp=F + DIIS: error= 3.04D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.966226667443909 IErMin= 2 ErrMin= 3.04D-07 + ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-12 BMatP= 1.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.436D-01 0.104D+01 + Coeff: -0.436D-01 0.104D+01 + Gap= 0.204 Goal= None Shift= 0.000 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=7.62D-08 MaxDP=1.95D-06 DE=-2.66D-10 OVMax= 1.58D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.966226667447653 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.86D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.966226667447653 IErMin= 3 ErrMin= 2.86D-08 + ErrMax= 2.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-14 BMatP= 6.41D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.386D-02-0.139D+00 0.114D+01 + Coeff: 0.386D-02-0.139D+00 0.114D+01 + Gap= 0.204 Goal= None Shift= 0.000 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=8.44D-09 MaxDP=1.93D-07 DE=-3.74D-12 OVMax= 1.71D-07 + + SCF Done: E(UBHandHLYP) = -0.966226667448 A.U. after 5 cycles + NFock= 5 Conv=0.84D-08 -V/T= 2.3328 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.249859989898D-01 PE=-2.300440202956D+00 EE= 3.572383895713D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:42:04 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12467936D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12467936D+02 + + Leave Link 801 at Mon Jan 11 09:42:04 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -3.219396353379413 + Root 2 : 5.267024791898665 + Root 3 : 10.726077523255670 + Root 4 : 11.483788599373690 + Root 5 : 12.370584923596680 + Root 6 : 12.948185681496560 + Root 7 : 13.657637835290200 + Root 8 : 13.657637839316010 + Root 9 : 14.011373395362370 + Root 10 : 15.758502391383940 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001373979763336 + Root 4 not converged, maximum delta is 0.002309219570158 + Root 5 not converged, maximum delta is 0.002843492170079 + Root 6 not converged, maximum delta is 0.001717216762856 + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.381813347131460 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.381815008266086 + Root 9 not converged, maximum delta is 0.002099357079965 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.219479244882229 Change is -0.000082891502816 + Root 2 : 5.266991093674481 Change is -0.000033698224184 + Root 3 : 10.725607493980950 Change is -0.000470029274718 + Root 4 : 11.483358414665060 Change is -0.000430184708620 + Root 5 : 12.369742954426060 Change is -0.000841969170623 + Root 6 : 12.947745497904050 Change is -0.000440183592517 + Root 7 : 13.657451188534150 Change is -0.000186650781865 + Root 8 : 13.657451192902080 Change is -0.000186642388119 + Root 9 : 14.010488811578770 Change is -0.000884583783600 + Root 10 : 15.758319898335510 Change is -0.000182493048431 + Iteration 3 Dimension 54 NMult 40 NNew 14 + CISAX will form 14 AO SS matrices at one time. + NMat= 14 NSing= 14 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.240973455282443 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.240974023525317 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.219476104821864 Change is 0.000003140060365 + Root 2 : 5.266991088707575 Change is -0.000000004966906 + Root 3 : 10.725606996367870 Change is -0.000000497613083 + Root 4 : 11.483357488382480 Change is -0.000000926282586 + Root 5 : 12.369711353226220 Change is -0.000031601199844 + Root 6 : 12.947745091181530 Change is -0.000000406722515 + Root 7 : 13.657450955306480 Change is -0.000000237595599 + Root 8 : 13.657450955526060 Change is -0.000000233008088 + Root 9 : 14.010487813043610 Change is -0.000000998535163 + Root 10 : 15.758319825283160 Change is -0.000000073052348 + Iteration 4 Dimension 55 NMult 54 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. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.153170361894354 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.153168447368403 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.219476104822107 Change is -0.000000000000242 + Root 2 : 5.266991088707465 Change is -0.000000000000110 + Root 3 : 10.725606996368120 Change is 0.000000000000254 + Root 4 : 11.483357488382440 Change is -0.000000000000042 + Root 5 : 12.369711353226200 Change is -0.000000000000020 + Root 6 : 12.947745091181550 Change is 0.000000000000020 + Root 7 : 13.657450955278000 Change is -0.000000000248060 + Root 8 : 13.657450955307500 Change is 0.000000000001021 + Root 9 : 14.010487813043690 Change is 0.000000000000076 + Root 10 : 15.758319808475810 Change is -0.000000016807348 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.031 Y2= 0.031 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.174 Y2= 0.174 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.008 Y2= 0.008 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.018 Y2= 0.018 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.9946 3.9785 0.5134 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.2588 0.0670 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 -1.3142 -0.5222 0.0000 1.9998 0.7720 + 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 -0.3788 0.1435 0.4943 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0976 0.0095 0.0133 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.5979 0.2376 0.0000 0.4140 0.4766 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.4714 1.1864 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 -1.5033 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 -0.9253 -0.9253 -0.7492 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.3872 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 1.1864 0.4714 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 -438.1034 438.1185 0.0000 0.0050 + 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 -0.7556 0.7556 0.5037 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0253 0.0253 0.0168 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.7858 -0.1241 0.0000 0.9099 0.6066 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -3.2195 eV -385.11 nm f=-0.0000 =2.000 + 1A -> 2A -0.70835 + 1A -> 4A -0.11272 + 1B -> 2B 0.70835 + 1B -> 4B 0.11272 + 1A <- 2A 0.11474 + 1B <- 2B -0.11474 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.08454024243 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 5.2670 eV 235.40 nm f=0.5134 =0.000 + 1A -> 2A 0.76275 + 1B -> 2B 0.76275 + 1A <- 2A -0.28989 + 1B <- 2B -0.28989 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.7256 eV 115.60 nm f=0.0000 =2.000 + 1A -> 3A -0.70622 + 1B -> 3B 0.70622 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.4834 eV 107.97 nm f=0.0000 =2.000 + 1A -> 2A -0.12120 + 1A -> 4A 0.69732 + 1B -> 2B 0.12120 + 1B -> 4B -0.69732 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.3697 eV 100.23 nm f=0.0000 =0.000 + 1A -> 3A 0.70693 + 1B -> 3B 0.70693 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.9477 eV 95.76 nm f=0.0213 =0.000 + 1A -> 2A 0.10200 + 1A -> 4A 0.70612 + 1B -> 2B 0.10200 + 1B -> 4B 0.70612 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.6575 eV 90.78 nm f=0.0000 =2.000 + 1A -> 5A 0.69453 + 1A -> 6A 0.13347 + 1B -> 5B -0.13345 + 1B -> 6B -0.69453 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.6575 eV 90.78 nm f=0.0000 =2.000 + 1A -> 5A 0.13347 + 1A -> 6A -0.69453 + 1B -> 5B 0.69453 + 1B -> 6B -0.13345 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.0105 eV 88.49 nm f=0.0000 =2.000 + 1A -> 7A 0.70628 + 1B -> 7B -0.70628 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.7583 eV 78.68 nm f=0.7720 =0.000 + 1A -> 5A -0.69158 + 1A -> 6A 0.14934 + 1B -> 5B 0.14936 + 1B -> 6B -0.69158 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 6.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 33 4.062911 + Leave Link 108 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.150000( 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 Mon Jan 11 09:42:11 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 0.2461289342 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.62D-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 Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.991870290580245 + Leave Link 401 at Mon Jan 11 09:42:12 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=8160676. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.961003913342759 + DIIS: error= 1.03D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.961003913342759 IErMin= 1 ErrMin= 1.03D-03 + ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.54D-05 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.732 Goal= None Shift= 0.000 + Gap= 1.732 Goal= None Shift= 0.000 + GapD= 1.732 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=5.49D-05 MaxDP=1.24D-03 OVMax= 2.83D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.961015660364245 Delta-E= -0.000011747021 Rises=F Damp=F + DIIS: error= 2.82D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.961015660364245 IErMin= 2 ErrMin= 2.82D-05 + ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-08 BMatP= 2.54D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.277D-01 0.103D+01 + Coeff: -0.277D-01 0.103D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.196 Goal= None Shift= 0.000 + RMSDP=6.04D-06 MaxDP=1.20D-04 DE=-1.17D-05 OVMax= 1.68D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.961015022726352 Delta-E= 0.000000637638 Rises=F Damp=F + DIIS: error= 1.09D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.961015022726352 IErMin= 1 ErrMin= 1.09D-05 + ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 3.23D-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=6.04D-06 MaxDP=1.20D-04 DE= 6.38D-07 OVMax= 9.00D-06 + + Cycle 4 Pass 1 IDiag 1: + E=-0.961015022967279 Delta-E= -0.000000000241 Rises=F Damp=F + DIIS: error= 2.70D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.961015022967279 IErMin= 2 ErrMin= 2.70D-07 + ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-12 BMatP= 3.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.271D-01 0.103D+01 + Coeff: -0.271D-01 0.103D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.196 Goal= None Shift= 0.000 + RMSDP=5.94D-08 MaxDP=1.58D-06 DE=-2.41D-10 OVMax= 1.18D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.961015022969448 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.52D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.961015022969448 IErMin= 3 ErrMin= 2.52D-08 + ErrMax= 2.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-14 BMatP= 4.53D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.309D-02-0.144D+00 0.114D+01 + Coeff: 0.309D-02-0.144D+00 0.114D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.196 Goal= None Shift= 0.000 + RMSDP=7.27D-09 MaxDP=1.79D-07 DE=-2.17D-12 OVMax= 1.45D-07 + + SCF Done: E(UBHandHLYP) = -0.961015022969 A.U. after 5 cycles + NFock= 5 Conv=0.73D-08 -V/T= 2.3262 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.246241890459D-01 PE=-2.284015131948D+00 EE= 3.522469857049D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:42:13 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12451638D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12451638D+02 + + Leave Link 801 at Mon Jan 11 09:42:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : -3.185011393056024 + Root 2 : 5.106470567943422 + Root 3 : 10.693769391528410 + Root 4 : 11.406354468626980 + Root 5 : 12.332525866648090 + Root 6 : 12.854635669771870 + Root 7 : 13.676238005187950 + Root 8 : 13.676238082416200 + Root 9 : 13.783967508584830 + Root 10 : 15.743304002354230 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001502071872287 + Root 4 not converged, maximum delta is 0.002305933620066 + Root 5 not converged, maximum delta is 0.002889755306732 + Root 6 not converged, maximum delta is 0.001375738883533 + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.057837614142470 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.057829187237683 + Root 9 not converged, maximum delta is 0.002544763860258 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.185079488110535 Change is -0.000068095054511 + Root 2 : 5.106420685922756 Change is -0.000049882020666 + Root 3 : 10.693127445870840 Change is -0.000641945657566 + Root 4 : 11.405925803678060 Change is -0.000428664948922 + Root 5 : 12.331574096703290 Change is -0.000951769944809 + Root 6 : 12.854221632921180 Change is -0.000414036850683 + Root 7 : 13.676121886028960 Change is -0.000116196387233 + Root 8 : 13.676121887392900 Change is -0.000116117795060 + Root 9 : 13.782775898001900 Change is -0.001191610582934 + Root 10 : 15.743162982992620 Change is -0.000141019361613 + Iteration 3 Dimension 54 NMult 40 NNew 14 + CISAX will form 14 AO SS matrices at one time. + NMat= 14 NSing= 14 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.102313925721130 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.102325402483241 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.185075561450063 Change is 0.000003926660472 + Root 2 : 5.106420681911453 Change is -0.000000004011303 + Root 3 : 10.693127025261030 Change is -0.000000420609817 + Root 4 : 11.405924957027770 Change is -0.000000846650293 + Root 5 : 12.331538607692500 Change is -0.000035489010787 + Root 6 : 12.854221090174050 Change is -0.000000542747138 + Root 7 : 13.676121652811780 Change is -0.000000234581118 + Root 8 : 13.676121657749840 Change is -0.000000228279125 + Root 9 : 13.782774471583410 Change is -0.000001426418491 + Root 10 : 15.743162715478450 Change is -0.000000267514173 + Iteration 4 Dimension 55 NMult 54 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. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.010400208462399 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.010395957298200 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.185075561449895 Change is 0.000000000000168 + Root 2 : 5.106420681911565 Change is 0.000000000000113 + Root 3 : 10.693127025260630 Change is -0.000000000000400 + Root 4 : 11.405924957027820 Change is 0.000000000000057 + Root 5 : 12.331538607692550 Change is 0.000000000000047 + Root 6 : 12.854221090174080 Change is 0.000000000000032 + Root 7 : 13.676121652713360 Change is -0.000000005036475 + Root 8 : 13.676121652810800 Change is -0.000000000000976 + Root 9 : 13.782774471583040 Change is -0.000000000000369 + Root 10 : 15.743162636450830 Change is -0.000000079027618 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.040 Y2= 0.040 X2-Y2-1=-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= 1.189 Y2= 0.189 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.008 Y2= 0.008 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.018 Y2= 0.018 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 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 2.0042 4.0169 0.5025 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.2832 0.0802 0.0253 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -1.3169 -0.5230 0.0000 2.0078 0.7744 + 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 -0.3687 0.1359 0.4829 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1070 0.0115 0.0162 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.5959 0.2367 0.0000 0.4111 0.4737 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.4808 1.2105 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 -1.4980 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 -0.9249 -0.9249 -0.7327 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.4349 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 1.2105 0.4808 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 -447.7120 447.7187 0.0000 0.0022 + 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 -0.7389 0.7389 0.4926 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0303 0.0303 0.0202 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.7847 -0.1238 0.0000 0.9085 0.6057 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -3.1851 eV -389.27 nm f=-0.0000 =2.000 + 1A -> 2A -0.71204 + 1A -> 4A -0.10941 + 1B -> 2B 0.71204 + 1B -> 4B 0.10941 + 1A <- 2A 0.13333 + 1B <- 2B -0.13333 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.07806440119 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 5.1064 eV 242.80 nm f=0.5025 =0.000 + 1A -> 2A 0.76774 + 1B -> 2B 0.76774 + 1A <- 2A -0.30242 + 1B <- 2B -0.30242 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.6931 eV 115.95 nm f=0.0000 =2.000 + 1A -> 3A -0.70619 + 1B -> 3B 0.70619 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.4059 eV 108.70 nm f=0.0000 =2.000 + 1A -> 2A -0.11908 + 1A -> 4A 0.69780 + 1B -> 2B 0.11908 + 1B -> 4B -0.69780 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.3315 eV 100.54 nm f=0.0000 =0.000 + 1A -> 3A 0.70690 + 1B -> 3B 0.70690 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.8542 eV 96.45 nm f=0.0253 =0.000 + 1A -> 2A 0.10150 + 1A -> 4A 0.70626 + 1B -> 2B 0.10150 + 1B -> 4B 0.70626 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.6761 eV 90.66 nm f=0.0000 =2.000 + 1A -> 5A 0.62757 + 1A -> 6A -0.32610 + 1B -> 5B 0.32610 + 1B -> 6B -0.62757 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.6761 eV 90.66 nm f=0.0000 =2.000 + 1A -> 5A -0.32610 + 1A -> 6A -0.62757 + 1B -> 5B 0.62757 + 1B -> 6B 0.32610 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.7828 eV 89.96 nm f=0.0000 =2.000 + 1A -> 7A 0.70639 + 1B -> 7B -0.70639 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.7432 eV 78.75 nm f=0.7744 =0.000 + 1A -> 5A -0.68272 + 1A -> 6A 0.18564 + 1B -> 5B 0.18563 + 1B -> 6B -0.68272 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 6.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 34 4.157397 + Leave Link 108 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.200000( 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 Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2405350948 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.66D-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 Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.988038848165762 + Leave Link 401 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160648. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.956020031255521 + DIIS: error= 9.60D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.956020031255521 IErMin= 1 ErrMin= 9.60D-04 + ErrMax= 9.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 2.24D-05 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.60D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.704 Goal= None Shift= 0.000 + Gap= 1.704 Goal= None Shift= 0.000 + RMSDP=5.35D-05 MaxDP=1.22D-03 OVMax= 2.69D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.956030545229534 Delta-E= -0.000010513974 Rises=F Damp=F + DIIS: error= 2.51D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.956030545229534 IErMin= 2 ErrMin= 2.51D-05 + ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-08 BMatP= 2.24D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.278D-01 0.103D+01 + Coeff: -0.278D-01 0.103D+01 + Gap= 0.189 Goal= None Shift= 0.000 + Gap= 0.189 Goal= None Shift= 0.000 + RMSDP=5.93D-06 MaxDP=1.19D-04 DE=-1.05D-05 OVMax= 1.60D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.956030115814712 Delta-E= 0.000000429415 Rises=F Damp=F + DIIS: error= 1.25D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.956030115814712 IErMin= 1 ErrMin= 1.25D-05 + ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 3.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.189 Goal= None Shift= 0.000 + Gap= 0.189 Goal= None Shift= 0.000 + RMSDP=5.93D-06 MaxDP=1.19D-04 DE= 4.29D-07 OVMax= 6.88D-06 + + Cycle 4 Pass 1 IDiag 1: + E=-0.956030116004269 Delta-E= -0.000000000190 Rises=F Damp=F + DIIS: error= 2.10D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.956030116004269 IErMin= 2 ErrMin= 2.10D-07 + ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-12 BMatP= 3.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.229D-01 0.102D+01 + Coeff: -0.229D-01 0.102D+01 + Gap= 0.189 Goal= None Shift= 0.000 + Gap= 0.189 Goal= None Shift= 0.000 + RMSDP=4.45D-08 MaxDP=1.16D-06 DE=-1.90D-10 OVMax= 8.30D-07 + + Cycle 5 Pass 1 IDiag 1: + E=-0.956030116005409 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.66D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.956030116005409 IErMin= 3 ErrMin= 1.66D-08 + ErrMax= 1.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-14 BMatP= 3.10D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D-02-0.120D+00 0.112D+01 + Coeff: 0.228D-02-0.120D+00 0.112D+01 + Gap= 0.189 Goal= None Shift= 0.000 + Gap= 0.189 Goal= None Shift= 0.000 + RMSDP=5.12D-09 MaxDP=1.31D-07 DE=-1.14D-12 OVMax= 1.01D-07 + + SCF Done: E(UBHandHLYP) = -0.956030116005 A.U. after 5 cycles + NFock= 5 Conv=0.51D-08 -V/T= 2.3194 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.245947156239D-01 PE=-2.268607212340D+00 EE= 3.474472858966D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:42:21 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12432158D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12432158D+02 + + Leave Link 801 at Mon Jan 11 09:42:21 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 7 was old state 9 + New state 9 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : -3.145202023043078 + Root 2 : 4.951584480652278 + Root 3 : 10.658732810315090 + Root 4 : 11.333914958913200 + Root 5 : 12.294298005020770 + Root 6 : 12.768011130168650 + Root 7 : 13.574611143449210 + Root 8 : 13.698913338055680 + Root 9 : 13.698914078739050 + Root 10 : 15.733413415716940 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001512666651945 + Root 4 not converged, maximum delta is 0.002264894002985 + Root 5 not converged, maximum delta is 0.002765056164098 + Root 6 not converged, maximum delta is 0.001353679614968 + Root 7 not converged, maximum delta is 0.002930180904303 + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.534471785031409 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.534471854558171 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.145263122993494 Change is -0.000061099950416 + Root 2 : 4.951542099194774 Change is -0.000042381457503 + Root 3 : 10.658067138989600 Change is -0.000665671325482 + Root 4 : 11.333447651782580 Change is -0.000467307130627 + Root 5 : 12.293338195084630 Change is -0.000959809936140 + Root 6 : 12.767628932671770 Change is -0.000382197496881 + Root 7 : 13.573070615741060 Change is -0.001540527708145 + Root 8 : 13.698812934314350 Change is -0.000101144424702 + Root 9 : 13.698812942236850 Change is -0.000100395818824 + Root 10 : 15.733306761307230 Change is -0.000106654409716 + Iteration 3 Dimension 54 NMult 40 NNew 14 + CISAX will form 14 AO SS matrices at one time. + NMat= 14 NSing= 14 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.422204145622415 + Root 9 not converged, maximum delta is 0.422206901417890 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.145257762785993 Change is 0.000005360207501 + Root 2 : 4.951542095909556 Change is -0.000000003285218 + Root 3 : 10.658066665082150 Change is -0.000000473907455 + Root 4 : 11.333446949308180 Change is -0.000000702474397 + Root 5 : 12.293302810711790 Change is -0.000035384372845 + Root 6 : 12.767628391502550 Change is -0.000000541169221 + Root 7 : 13.573069548429930 Change is -0.000001067311134 + Root 8 : 13.698812788040820 Change is -0.000000146273529 + Root 9 : 13.698812805947340 Change is -0.000000136289514 + Root 10 : 15.733306751693630 Change is -0.000000009613596 + Iteration 4 Dimension 55 NMult 54 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.031808232852642 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.031804556499754 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.145257762786045 Change is -0.000000000000052 + Root 2 : 4.951542095909523 Change is -0.000000000000033 + Root 3 : 10.658066665082100 Change is -0.000000000000047 + Root 4 : 11.333446949308140 Change is -0.000000000000036 + Root 5 : 12.293302810711790 Change is 0.000000000000000 + Root 6 : 12.767628391502490 Change is -0.000000000000057 + Root 7 : 13.573069548429990 Change is 0.000000000000060 + Root 8 : 13.698812787884680 Change is -0.000000018062663 + Root 9 : 13.698812788039940 Change is -0.000000000000873 + Root 10 : 15.733306741307020 Change is -0.000000010386610 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.050 Y2= 0.050 X2-Y2-1=-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= 1.205 Y2= 0.205 X2-Y2-1=-1.11D-15 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.009 Y2= 0.009 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.019 Y2= 0.019 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0129 4.0519 0.4915 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.3065 0.0939 0.0294 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -1.3189 -0.5248 0.0000 2.0150 0.7767 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3587 0.1286 0.4713 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1158 0.0134 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 0.5938 0.2363 0.0000 0.4085 0.4710 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.4912 1.2344 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 -1.4912 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 -0.9236 -0.9236 -0.7138 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.4816 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 1.2344 0.4912 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 -458.1108 458.0937 0.0000 -0.0057 + 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 -0.7220 0.7220 0.4813 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0355 0.0355 0.0237 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.7832 -0.1240 0.0000 0.9072 0.6048 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -3.1453 eV -394.19 nm f=-0.0000 =2.000 + 1A -> 2A -0.71605 + 1A -> 4A -0.10632 + 1B -> 2B 0.71605 + 1B -> 4B 0.10632 + 1A <- 2A 0.15137 + 1B <- 2B -0.15137 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.07161621699 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 4.9515 eV 250.40 nm f=0.4915 =0.000 + 1A -> 2A 0.77295 + 1B -> 2B 0.77295 + 1A <- 2A -0.31508 + 1B <- 2B -0.31508 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.6581 eV 116.33 nm f=0.0000 =2.000 + 1A -> 3A -0.70604 + 1B -> 3B 0.70604 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.3334 eV 109.40 nm f=0.0000 =2.000 + 1A -> 2A -0.11712 + 1A -> 4A 0.69824 + 1B -> 2B 0.11712 + 1B -> 4B -0.69824 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.2933 eV 100.86 nm f=0.0000 =0.000 + 1A -> 3A 0.70687 + 1B -> 3B 0.70687 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.7676 eV 97.11 nm f=0.0294 =0.000 + 1A -> 2A 0.10103 + 1A -> 4A 0.70639 + 1B -> 2B 0.10103 + 1B -> 4B 0.70639 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.5731 eV 91.35 nm f=0.0000 =2.000 + 1A -> 7A 0.70641 + 1B -> 7B -0.70641 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.6988 eV 90.51 nm f=0.0000 =2.000 + 1A -> 5A 0.30763 + 1A -> 6A 0.63682 + 1B -> 5B -0.63696 + 1B -> 6B -0.30734 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.6988 eV 90.51 nm f=0.0000 =2.000 + 1A -> 5A 0.63682 + 1A -> 6A -0.30763 + 1B -> 5B 0.30734 + 1B -> 6B -0.63696 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.7333 eV 78.80 nm f=0.7767 =0.000 + 1A -> 5A -0.47187 + 1A -> 6A -0.52714 + 1B -> 5B -0.52736 + 1B -> 6B -0.47163 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 6.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 35 4.251884 + Leave Link 108 at Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 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 Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2351898705 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.69D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. + Leave Link 302 at Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:42:29 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.984412938868111 + Leave Link 401 at Mon Jan 11 09:42:29 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=8160648. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.951254970972591 + DIIS: error= 8.96D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.951254970972591 IErMin= 1 ErrMin= 8.96D-04 + ErrMax= 8.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 1.97D-05 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.96D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.672 Goal= None Shift= 0.000 + Gap= 1.672 Goal= None Shift= 0.000 + RMSDP=5.19D-05 MaxDP=1.19D-03 OVMax= 2.56D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.951264378665932 Delta-E= -0.000009407693 Rises=F Damp=F + DIIS: error= 2.31D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.951264378665932 IErMin= 2 ErrMin= 2.31D-05 + ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-08 BMatP= 1.97D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.278D-01 0.103D+01 + Coeff: -0.278D-01 0.103D+01 + Gap= 0.183 Goal= None Shift= 0.000 + Gap= 0.183 Goal= None Shift= 0.000 + RMSDP=5.79D-06 MaxDP=1.18D-04 DE=-9.41D-06 OVMax= 1.53D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.951263975791441 Delta-E= 0.000000402874 Rises=F Damp=F + DIIS: error= 1.07D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.951263975791441 IErMin= 1 ErrMin= 1.07D-05 + ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 2.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.183 Goal= None Shift= 0.000 + Gap= 0.183 Goal= None Shift= 0.000 + RMSDP=5.79D-06 MaxDP=1.18D-04 DE= 4.03D-07 OVMax= 4.87D-06 + + Cycle 4 Pass 1 IDiag 1: + E=-0.951263975911092 Delta-E= -0.000000000120 Rises=F Damp=F + DIIS: error= 1.75D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.951263975911092 IErMin= 2 ErrMin= 1.75D-07 + ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-12 BMatP= 2.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D-01 0.102D+01 + Coeff: -0.230D-01 0.102D+01 + Gap= 0.183 Goal= None Shift= 0.000 + Gap= 0.183 Goal= None Shift= 0.000 + RMSDP=2.50D-08 MaxDP=6.37D-07 DE=-1.20D-10 OVMax= 5.28D-07 + + Cycle 5 Pass 1 IDiag 1: + E=-0.951263975911599 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.14D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.951263975911599 IErMin= 3 ErrMin= 1.14D-08 + ErrMax= 1.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-15 BMatP= 2.12D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D-02-0.751D-01 0.107D+01 + Coeff: 0.130D-02-0.751D-01 0.107D+01 + Gap= 0.183 Goal= None Shift= 0.000 + Gap= 0.183 Goal= None Shift= 0.000 + RMSDP=2.90D-09 MaxDP=8.93D-08 DE=-5.07D-13 OVMax= 1.41D-07 + + SCF Done: E(UBHandHLYP) = -0.951263975912 A.U. after 5 cycles + NFock= 5 Conv=0.29D-08 -V/T= 2.3123 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.248637563420D-01 PE=-2.254148810159D+00 EE= 3.428312074207D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:42:30 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12410590D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12410590D+02 + + Leave Link 801 at Mon Jan 11 09:42:30 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 8 was old state 9 + New state 9 was old state 8 + Excitation Energies [eV] at current iteration: + Root 1 : -3.100937025225124 + Root 2 : 4.802123216753911 + Root 3 : 10.620309683738430 + Root 4 : 11.266064248818270 + Root 5 : 12.255622699588410 + Root 6 : 12.687842800720140 + Root 7 : 13.382488650772600 + Root 8 : 13.725100225306660 + Root 9 : 13.725100709910350 + Root 10 : 15.728472779208260 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001454453829165 + Root 4 not converged, maximum delta is 0.002220921173316 + Root 5 not converged, maximum delta is 0.002370774017718 + Root 6 not converged, maximum delta is 0.001310117713450 + Root 7 not converged, maximum delta is 0.003082434413237 + Root 8 not converged, maximum delta is 0.365731259239628 + Root 9 not converged, maximum delta is 0.365738000990375 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.100993821131607 Change is -0.000056795906483 + Root 2 : 4.802087078248919 Change is -0.000036138504992 + Root 3 : 10.619710252512980 Change is -0.000599431225450 + Root 4 : 11.265623654637060 Change is -0.000440594181219 + Root 5 : 12.254760733238810 Change is -0.000861966349597 + Root 6 : 12.687493349120230 Change is -0.000349451599910 + Root 7 : 13.380610020919630 Change is -0.001878629852966 + Root 8 : 13.725012200446080 Change is -0.000088024860576 + Root 9 : 13.725012206103350 Change is -0.000088503807001 + Root 10 : 15.728376627529250 Change is -0.000096151679005 + Iteration 3 Dimension 54 NMult 40 NNew 14 + CISAX will form 14 AO SS matrices at one time. + NMat= 14 NSing= 14 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.490892853011737 + Root 9 not converged, maximum delta is 0.490912890621579 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.100987884893626 Change is 0.000005936237981 + Root 2 : 4.802087076092885 Change is -0.000000002156034 + Root 3 : 10.619709564880090 Change is -0.000000687632893 + Root 4 : 11.265622788630520 Change is -0.000000866006538 + Root 5 : 12.254745085509870 Change is -0.000015647728943 + Root 6 : 12.687492835775970 Change is -0.000000513344260 + Root 7 : 13.380607696535660 Change is -0.000002324383972 + Root 8 : 13.725012067786420 Change is -0.000000132659664 + Root 9 : 13.725012095262770 Change is -0.000000110840581 + Root 10 : 15.728376553797080 Change is -0.000000073732177 + Iteration 4 Dimension 56 NMult 54 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.064534499072552 + Root 9 not converged, maximum delta is 0.064546475759976 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.100987884893440 Change is 0.000000000000186 + Root 2 : 4.802087076093073 Change is 0.000000000000189 + Root 3 : 10.619709564880070 Change is -0.000000000000017 + Root 4 : 11.265622788630470 Change is -0.000000000000044 + Root 5 : 12.254745085509930 Change is 0.000000000000054 + Root 6 : 12.687492835776070 Change is 0.000000000000097 + Root 7 : 13.380607696535680 Change is 0.000000000000020 + Root 8 : 13.725012066798400 Change is -0.000000000988017 + Root 9 : 13.725012067349880 Change is -0.000000027912891 + Root 10 : 15.728376436925390 Change is -0.000000116871683 + Iteration 5 Dimension 57 NMult 56 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.040968047661983 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.040967951765649 + Root 10 not converged, maximum delta is 0.001008567759740 + Excitation Energies [eV] at current iteration: + Root 1 : -3.100987884893639 Change is -0.000000000000199 + Root 2 : 4.802087076093073 Change is 0.000000000000000 + Root 3 : 10.619709564880060 Change is -0.000000000000015 + Root 4 : 11.265622788630520 Change is 0.000000000000051 + Root 5 : 12.254745085509920 Change is -0.000000000000008 + Root 6 : 12.687492835775990 Change is -0.000000000000077 + Root 7 : 13.380607696535690 Change is 0.000000000000018 + Root 8 : 13.725012066784370 Change is -0.000000000565508 + Root 9 : 13.725012066791670 Change is -0.000000000006728 + Root 10 : 15.728376426119180 Change is -0.000000010806218 + Iteration 6 Dimension 59 NMult 57 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.083952618476261 + Root 9 not converged, maximum delta is 0.083952615263188 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.100987884893679 Change is -0.000000000000040 + Root 2 : 4.802087076093039 Change is -0.000000000000035 + Root 3 : 10.619709564880100 Change is 0.000000000000039 + Root 4 : 11.265622788630460 Change is -0.000000000000065 + Root 5 : 12.254745085509910 Change is -0.000000000000006 + Root 6 : 12.687492835775970 Change is -0.000000000000020 + Root 7 : 13.380607696535640 Change is -0.000000000000050 + Root 8 : 13.725012066782610 Change is -0.000000000001755 + Root 9 : 13.725012066787680 Change is -0.000000000003994 + Root 10 : 15.728376087274330 Change is -0.000000338844846 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.061 Y2= 0.061 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.221 Y2= 0.221 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.009 Y2= 0.009 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.019 Y2= 0.019 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0207 4.0833 0.4804 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.3287 0.1080 0.0336 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -1.3194 -0.5298 0.0000 2.0214 0.7789 + 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 -0.3488 0.1217 0.4596 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 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 0.0220 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.5913 0.2375 0.0000 0.4061 0.4683 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 -0.5048 1.2571 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 -1.4830 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 -0.9213 -0.9213 -0.6928 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.5274 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 1.2571 0.5048 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 -471.0082 471.0083 0.0000 0.0000 + 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 -0.7048 0.7048 0.4699 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0408 0.0408 0.0272 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.7802 -0.1258 0.0000 0.9060 0.6040 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -3.1010 eV -399.82 nm f=-0.0000 =2.000 + 1A -> 2A -0.72034 + 1A -> 4A 0.10343 + 1B -> 2B 0.72034 + 1B -> 4B -0.10343 + 1A <- 2A 0.16893 + 1B <- 2B -0.16893 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.06522318875 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 4.8021 eV 258.19 nm f=0.4804 =0.000 + 1A -> 2A 0.77837 + 1B -> 2B 0.77837 + 1A <- 2A -0.32787 + 1B <- 2B -0.32787 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.6197 eV 116.75 nm f=0.0000 =2.000 + 1A -> 3A -0.70574 + 1B -> 3B 0.70574 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.2656 eV 110.06 nm f=0.0000 =2.000 + 1A -> 2A -0.11533 + 1A -> 4A -0.69864 + 1B -> 2B 0.11533 + 1B -> 4B 0.69864 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.2547 eV 101.17 nm f=0.0000 =0.000 + 1A -> 3A 0.70684 + 1B -> 3B 0.70684 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.6875 eV 97.72 nm f=0.0336 =0.000 + 1A -> 2A 0.10059 + 1A -> 4A -0.70651 + 1B -> 2B 0.10059 + 1B -> 4B -0.70651 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.3806 eV 92.66 nm f=0.0000 =2.000 + 1A -> 7A 0.70627 + 1B -> 7B -0.70627 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.7250 eV 90.33 nm f=0.0000 =2.000 + 1A -> 5A 0.68056 + 1A -> 6A 0.19239 + 1B -> 5B -0.19241 + 1B -> 6B -0.68055 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.7250 eV 90.33 nm f=0.0000 =2.000 + 1A -> 5A -0.19239 + 1A -> 6A 0.68056 + 1B -> 5B -0.68055 + 1B -> 6B 0.19241 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.7284 eV 78.83 nm f=0.7789 =0.000 + 1A -> 5A -0.64147 + 1A -> 6A -0.29840 + 1B -> 5B -0.29841 + 1B -> 6B -0.64146 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 7.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 36 4.346370 + Leave Link 108 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.300000( 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 Mon Jan 11 09:42:38 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 0.2300770472 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:42:38 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= 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 Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.980983661195178 + Leave Link 401 at Mon Jan 11 09:42:38 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=8160620. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.946700522879231 + DIIS: error= 8.36D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.946700522879231 IErMin= 1 ErrMin= 8.36D-04 + ErrMax= 8.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.73D-05 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.36D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.638 Goal= None Shift= 0.000 + Gap= 1.638 Goal= None Shift= 0.000 + RMSDP=5.02D-05 MaxDP=1.17D-03 OVMax= 2.44D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.946708941055426 Delta-E= -0.000008418176 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.946708941055426 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 1.73D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.277D-01 0.103D+01 + Coeff: -0.277D-01 0.103D+01 + Gap= 0.177 Goal= None Shift= 0.000 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=5.64D-06 MaxDP=1.17D-04 DE=-8.42D-06 OVMax= 1.46D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.946708685943184 Delta-E= 0.000000255112 Rises=F Damp=F + DIIS: error= 8.66D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.946708685943184 IErMin= 1 ErrMin= 8.66D-06 + ErrMax= 8.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.177 Goal= None Shift= 0.000 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=5.64D-06 MaxDP=1.17D-04 DE= 2.55D-07 OVMax= 3.84D-06 + + Cycle 4 Pass 1 IDiag 1: + E=-0.946708686035582 Delta-E= -0.000000000092 Rises=F Damp=F + DIIS: error= 2.35D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.946708686035582 IErMin= 2 ErrMin= 2.35D-07 + ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 1.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.268D-01 0.103D+01 + Coeff: -0.268D-01 0.103D+01 + Gap= 0.177 Goal= None Shift= 0.000 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=1.31D-08 MaxDP=2.73D-07 DE=-9.24D-11 OVMax= 1.53D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.946708686035203 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.49D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.946708686035582 IErMin= 2 ErrMin= 2.35D-07 + ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 2.44D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-01 0.508D+00 0.506D+00 + Coeff: -0.138D-01 0.508D+00 0.506D+00 + Gap= 0.177 Goal= None Shift= 0.000 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=1.08D-08 MaxDP=2.37D-07 DE= 3.79D-13 OVMax= 1.38D-06 + + Cycle 6 Pass 1 IDiag 1: + E=-0.946708686036012 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.03D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.946708686036012 IErMin= 4 ErrMin= 1.03D-07 + ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-13 BMatP= 1.14D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.760D-03-0.418D-01 0.290D+00 0.751D+00 + Coeff: 0.760D-03-0.418D-01 0.290D+00 0.751D+00 + Gap= 0.177 Goal= None Shift= 0.000 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=3.23D-09 MaxDP=7.04D-08 DE=-8.08D-13 OVMax= 4.04D-07 + + SCF Done: E(UBHandHLYP) = -0.946708686036 A.U. after 6 cycles + NFock= 6 Conv=0.32D-08 -V/T= 2.3051 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.254002248227D-01 PE=-2.240577114597D+00 EE= 3.383911565253D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:42:40 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 0.12388295D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12388295D+02 + + Leave Link 801 at Mon Jan 11 09:42:40 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -3.053031723995813 + Root 2 : 4.657828486661720 + Root 3 : 10.578131356581160 + Root 4 : 11.202597875874850 + Root 5 : 12.216636781274470 + Root 6 : 12.613701326943370 + Root 7 : 13.206963733311530 + Root 8 : 13.754298911899550 + Root 9 : 13.754298912474780 + Root 10 : 15.728015541058550 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001340475052301 + Root 4 not converged, maximum delta is 0.002153479875785 + Root 5 not converged, maximum delta is 0.001896064597973 + Root 6 not converged, maximum delta is 0.001188522838638 + Root 7 not converged, maximum delta is 0.003161334086022 + Root 8 not converged, maximum delta is 0.140051916746847 + Root 9 not converged, maximum delta is 0.140051859923957 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.053087169935492 Change is -0.000055445939678 + Root 2 : 4.657797147846832 Change is -0.000031338814888 + Root 3 : 10.577595513554050 Change is -0.000535843027110 + Root 4 : 11.202189240119010 Change is -0.000408635755844 + Root 5 : 12.215885420823430 Change is -0.000751360451039 + Root 6 : 12.613394737016700 Change is -0.000306589926666 + Root 7 : 13.204983382757570 Change is -0.001980350553964 + Root 8 : 13.754191155485800 Change is -0.000107756413752 + Root 9 : 13.754191155539860 Change is -0.000107756934923 + Root 10 : 15.727956552967660 Change is -0.000058988090890 + Iteration 3 Dimension 54 NMult 40 NNew 14 + CISAX will form 14 AO SS matrices at one time. + NMat= 14 NSing= 14 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.403068280362103 + Root 9 not converged, maximum delta is 0.403068300915476 + No map to state 10 + Excitation Energies [eV] at current iteration: + Root 1 : -3.053080673038911 Change is 0.000006496896580 + Root 2 : 4.657797144730859 Change is -0.000000003115974 + Root 3 : 10.577594837503150 Change is -0.000000676050897 + Root 4 : 11.202188214581440 Change is -0.000001025537567 + Root 5 : 12.215870677367160 Change is -0.000014743456265 + Root 6 : 12.613394225621070 Change is -0.000000511395633 + Root 7 : 13.204980500747570 Change is -0.000002882009992 + Root 8 : 13.754190973459370 Change is -0.000000182026430 + Root 9 : 13.754190973465900 Change is -0.000000182073964 + Root 10 : 15.631680440514200 + Iteration 4 Dimension 56 NMult 54 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.170220245504472 + Root 9 not converged, maximum delta is 0.170220248084274 + Root 10 not converged, maximum delta is 0.008193516683092 + Excitation Energies [eV] at current iteration: + Root 1 : -3.053080673038534 Change is 0.000000000000377 + Root 2 : 4.657797144730947 Change is 0.000000000000088 + Root 3 : 10.577594837503220 Change is 0.000000000000069 + Root 4 : 11.202188214581440 Change is 0.000000000000000 + Root 5 : 12.215870508955810 Change is -0.000000168411355 + Root 6 : 12.613394225621050 Change is -0.000000000000020 + Root 7 : 13.204980500747640 Change is 0.000000000000068 + Root 8 : 13.754190973461680 Change is 0.000000000002311 + Root 9 : 13.754190973465630 Change is -0.000000000000269 + Root 10 : 15.620717222582800 Change is -0.010963217931393 + Iteration 5 Dimension 58 NMult 56 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 0.313985011206471 + Root 9 not converged, maximum delta is 0.313985016130970 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.053080673038669 Change is -0.000000000000135 + Root 2 : 4.657797144730612 Change is -0.000000000000335 + Root 3 : 10.577594837503110 Change is -0.000000000000116 + Root 4 : 11.202188214581450 Change is 0.000000000000006 + Root 5 : 12.215870503852580 Change is -0.000000005103232 + Root 6 : 12.613394225621070 Change is 0.000000000000020 + Root 7 : 13.204980500747620 Change is -0.000000000000018 + Root 8 : 13.754190973458390 Change is -0.000000000003287 + Root 9 : 13.754190973468860 Change is 0.000000000003227 + Root 10 : 15.620702976867690 Change is -0.000014245715120 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.073 Y2= 0.073 X2-Y2-1= 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= 1.238 Y2= 0.238 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.009 Y2= 0.009 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.019 Y2= 0.019 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0277 4.1115 0.4692 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.3498 0.1224 0.0378 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3390 0.1149 0.4477 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1317 0.0173 0.0249 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.4736 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 -0.9180 -0.9180 -0.6697 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.5722 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 -0.0450 -0.0450 2.5942 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.6875 0.6875 0.4583 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0461 0.0461 0.0307 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -3.0531 eV -406.10 nm f=-0.0000 =2.000 + 1A -> 2A -0.72490 + 1A -> 4A -0.10072 + 1B -> 2B 0.72490 + 1B -> 4B 0.10072 + 1A <- 2A 0.18609 + 1B <- 2B -0.18609 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.05890734115 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 4.6578 eV 266.19 nm f=0.4692 =0.000 + 1A -> 2A 0.78400 + 1B -> 2B 0.78400 + 1A <- 2A -0.34078 + 1B <- 2B -0.34078 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.5776 eV 117.21 nm f=0.0000 =2.000 + 1A -> 3A -0.70524 + 1B -> 3B 0.70524 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.2022 eV 110.68 nm f=0.0000 =2.000 + 1A -> 2A -0.11369 + 1A -> 4A 0.69902 + 1B -> 2B 0.11369 + 1B -> 4B -0.69902 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.2159 eV 101.49 nm f=0.0000 =0.000 + 1A -> 3A 0.70682 + 1B -> 3B 0.70682 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.6134 eV 98.30 nm f=0.0378 =0.000 + 1A -> 2A 0.10019 + 1A -> 4A 0.70663 + 1B -> 2B 0.10019 + 1B -> 4B 0.70663 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.2050 eV 93.89 nm f=0.0000 =2.000 + 1A -> 5A 0.70594 + 1B -> 5B -0.70594 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.7542 eV 90.14 nm f=0.0000 =2.000 + 1A -> 6A 0.68541 + 1A -> 7A 0.17429 + 1B -> 6B -0.69359 + 1B -> 7B -0.13818 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.7542 eV 90.14 nm f=0.0000 =2.000 + 1A -> 6A 0.17429 + 1A -> 7A -0.68541 + 1B -> 6B -0.13818 + 1B -> 7B 0.69359 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.6207 eV 79.37 nm f=0.0000 =0.000 + 1A -> 5A 0.70668 + 1B -> 5B 0.70668 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:42:48 2021, MaxMem= 33554432 cpu: 7.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 37 4.440856 + Leave Link 108 at Mon Jan 11 09:42:48 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 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 Mon Jan 11 09:42:48 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 0.2251817909 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:42:48 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= 1.72D-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 Mon Jan 11 09:42:49 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:42:49 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:42:49 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.977742401549251 + Leave Link 401 at Mon Jan 11 09:42:49 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=8160620. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.942348514521740 + DIIS: error= 7.79D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.942348514521740 IErMin= 1 ErrMin= 7.79D-04 + ErrMax= 7.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.52D-05 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.79D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.603 Goal= None Shift= 0.000 + Gap= 1.603 Goal= None Shift= 0.000 + RMSDP=4.87D-05 MaxDP=1.14D-03 OVMax= 2.32D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.942356051020681 Delta-E= -0.000007536499 Rises=F Damp=F + DIIS: error= 1.98D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.942356051020681 IErMin= 2 ErrMin= 1.98D-05 + ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-08 BMatP= 1.52D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.277D-01 0.103D+01 + Coeff: -0.277D-01 0.103D+01 + Gap= 0.171 Goal= None Shift= 0.000 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=5.49D-06 MaxDP=1.15D-04 DE=-7.54D-06 OVMax= 1.39D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.942356386024583 Delta-E= -0.000000335004 Rises=F Damp=F + DIIS: error= 9.76D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.942356386024583 IErMin= 1 ErrMin= 9.76D-06 + ErrMax= 9.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 2.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.171 Goal= None Shift= 0.000 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=5.49D-06 MaxDP=1.15D-04 DE=-3.35D-07 OVMax= 4.84D-06 + + Cycle 4 Pass 1 IDiag 1: + E=-0.942356386166695 Delta-E= -0.000000000142 Rises=F Damp=F + DIIS: error= 2.52D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.942356386166695 IErMin= 2 ErrMin= 2.52D-07 + ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 2.34D-09 + 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= 0.171 Goal= None Shift= 0.000 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=2.93D-08 MaxDP=7.35D-07 DE=-1.42D-10 OVMax= 4.90D-07 + + Cycle 5 Pass 1 IDiag 1: + E=-0.942356386167351 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.41D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.942356386167351 IErMin= 3 ErrMin= 1.41D-08 + ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-15 BMatP= 3.42D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.153D-02-0.774D-01 0.108D+01 + Coeff: 0.153D-02-0.774D-01 0.108D+01 + Gap= 0.171 Goal= None Shift= 0.000 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=2.76D-09 MaxDP=6.48D-08 DE=-6.56D-13 OVMax= 4.57D-08 + + SCF Done: E(UBHandHLYP) = -0.942356386167 A.U. after 5 cycles + NFock= 5 Conv=0.28D-08 -V/T= 2.2977 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.261753480268D-01 PE=-2.227833527702D+00 EE= 3.341200026183D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:42:50 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12366711D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12366711D+02 + + Leave Link 801 at Mon Jan 11 09:42:51 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -3.002181298599391 + Root 2 : 4.518452836829793 + Root 3 : 10.531865475012760 + Root 4 : 11.143281851375880 + Root 5 : 12.177380175417100 + Root 6 : 12.545221682036410 + Root 7 : 13.048200163071760 + Root 8 : 13.785921526238630 + Root 9 : 13.785921526465760 + Root 10 : 15.443586294892600 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001070744689311 + Root 4 not converged, maximum delta is 0.002060979625098 + Root 5 not converged, maximum delta is 0.001698124343831 + Root 6 not converged, maximum delta is 0.001132933438079 + Root 7 not converged, maximum delta is 0.003072014176762 + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.259120439386262 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.259120538929760 + Root 10 not converged, maximum delta is 0.003679566030506 + Excitation Energies [eV] at current iteration: + Root 1 : -3.002236912528644 Change is -0.000055613929253 + Root 2 : 4.518425014543963 Change is -0.000027822285830 + Root 3 : 10.531449134527250 Change is -0.000416340485512 + Root 4 : 11.142909920728850 Change is -0.000371930647029 + Root 5 : 12.176824047725150 Change is -0.000556127691951 + Root 6 : 12.544956767680280 Change is -0.000264914356128 + Root 7 : 13.046261109628790 Change is -0.001939053442968 + Root 8 : 13.785815150432300 Change is -0.000106376033462 + Root 9 : 13.785815150505680 Change is -0.000106375732953 + Root 10 : 15.441598220241630 Change is -0.001988074650967 + Iteration 3 Dimension 55 NMult 40 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 0.014986402194416 + Root 9 not converged, maximum delta is 0.014986441922190 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.002230000473828 Change is 0.000006912054816 + Root 2 : 4.518425011251023 Change is -0.000000003292940 + Root 3 : 10.531448627256040 Change is -0.000000507271212 + Root 4 : 11.142908750992290 Change is -0.000001169736559 + Root 5 : 12.176823800412100 Change is -0.000000247313048 + Root 6 : 12.544956441759640 Change is -0.000000325920637 + Root 7 : 13.046257912803070 Change is -0.000003196825715 + Root 8 : 13.785814936154910 Change is -0.000000214277388 + Root 9 : 13.785814936370910 Change is -0.000000214134775 + Root 10 : 15.441596947637640 Change is -0.000001272603993 + Iteration 4 Dimension 57 NMult 55 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.193476524449814 + Root 9 not converged, maximum delta is 0.193476498145350 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.002230000474225 Change is -0.000000000000397 + Root 2 : 4.518425011250841 Change is -0.000000000000182 + Root 3 : 10.531448627256020 Change is -0.000000000000023 + Root 4 : 11.142908750992320 Change is 0.000000000000029 + Root 5 : 12.176823800412090 Change is -0.000000000000014 + Root 6 : 12.544956441759530 Change is -0.000000000000112 + Root 7 : 13.046257912803060 Change is -0.000000000000012 + Root 8 : 13.785814921306050 Change is -0.000000014848854 + Root 9 : 13.785814921309020 Change is -0.000000015061888 + Root 10 : 15.441596947637670 Change is 0.000000000000027 + Iteration 5 Dimension 59 NMult 57 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.286442527336526 + Root 9 not converged, maximum delta is 0.286442523517090 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.002230000473855 Change is 0.000000000000370 + Root 2 : 4.518425011250877 Change is 0.000000000000036 + Root 3 : 10.531448627256040 Change is 0.000000000000023 + Root 4 : 11.142908750992340 Change is 0.000000000000015 + Root 5 : 12.176823800412040 Change is -0.000000000000054 + Root 6 : 12.544956441759610 Change is 0.000000000000080 + Root 7 : 13.046257912803060 Change is 0.000000000000000 + Root 8 : 13.785814921122080 Change is -0.000000000183974 + Root 9 : 13.785814921133420 Change is -0.000000000175597 + Root 10 : 15.441596947637630 Change is -0.000000000000039 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.086 Y2= 0.086 X2-Y2-1=-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= 1.256 Y2= 0.256 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.009 Y2= 0.009 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.019 Y2= 0.019 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 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 2.0338 4.1365 0.4579 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.3700 0.1369 0.0421 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3294 0.1085 0.4357 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1387 0.0192 0.0278 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.4629 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 -0.9138 -0.9138 -0.6439 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.6160 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 -0.0236 -0.0236 2.6334 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.6700 0.6700 0.4466 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0513 0.0513 0.0342 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -3.0022 eV -412.97 nm f=-0.0000 =2.000 + 1A -> 2A -0.72972 + 1B -> 2B 0.72972 + 1A <- 2A 0.20291 + 1B <- 2B -0.20291 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.05268631337 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 4.5184 eV 274.40 nm f=0.4579 =0.000 + 1A -> 2A 0.78986 + 1B -> 2B 0.78986 + 1A <- 2A -0.35381 + 1B <- 2B -0.35381 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.5314 eV 117.73 nm f=0.0000 =2.000 + 1A -> 3A -0.70451 + 1B -> 3B 0.70451 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.1429 eV 111.27 nm f=0.0000 =2.000 + 1A -> 2A -0.11218 + 1A -> 4A 0.69936 + 1B -> 2B 0.11218 + 1B -> 4B -0.69936 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.1768 eV 101.82 nm f=0.0000 =0.000 + 1A -> 3A 0.70678 + 1B -> 3B 0.70678 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.5450 eV 98.83 nm f=0.0421 =0.000 + 1A -> 4A 0.70674 + 1B -> 4B 0.70674 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.0463 eV 95.03 nm f=0.0000 =2.000 + 1A -> 5A 0.70536 + 1B -> 5B -0.70536 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.7858 eV 89.94 nm f=0.0000 =2.000 + 1A -> 6A -0.37690 + 1A -> 7A 0.59841 + 1B -> 6B -0.59841 + 1B -> 7B 0.37691 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.7858 eV 89.94 nm f=0.0000 =2.000 + 1A -> 6A -0.59841 + 1A -> 7A -0.37690 + 1B -> 6B 0.37691 + 1B -> 7B 0.59841 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.4416 eV 80.29 nm f=0.0000 =0.000 + 1A -> 5A 0.70666 + 1B -> 5B 0.70666 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 7.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 38 4.535343 + Leave Link 108 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.400000( 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 Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2204905036 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. + Leave Link 302 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.974680541456458 + Leave Link 401 at Mon Jan 11 09:43:00 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160620. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.938191018549676 + DIIS: error= 7.26D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.938191018549676 IErMin= 1 ErrMin= 7.26D-04 + ErrMax= 7.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.33D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.26D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.568 Goal= None Shift= 0.000 + Gap= 1.568 Goal= None Shift= 0.000 + RMSDP=4.74D-05 MaxDP=1.11D-03 OVMax= 2.20D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.938197770361233 Delta-E= -0.000006751812 Rises=F Damp=F + DIIS: error= 1.91D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.938197770361233 IErMin= 2 ErrMin= 1.91D-05 + ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-08 BMatP= 1.33D-05 + 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= 0.165 Goal= None Shift= 0.000 + Gap= 0.165 Goal= None Shift= 0.000 + RMSDP=5.35D-06 MaxDP=1.14D-04 DE=-6.75D-06 OVMax= 1.32D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.938199243693126 Delta-E= -0.000001473332 Rises=F Damp=F + DIIS: error= 1.35D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.938199243693126 IErMin= 1 ErrMin= 1.35D-05 + ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-09 BMatP= 4.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.165 Goal= None Shift= 0.000 + RMSDP=5.35D-06 MaxDP=1.14D-04 DE=-1.47D-06 OVMax= 7.64D-06 + + Cycle 4 Pass 1 IDiag 1: + E=-0.938199244003954 Delta-E= -0.000000000311 Rises=F Damp=F + DIIS: error= 3.15D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.938199244003954 IErMin= 2 ErrMin= 3.15D-07 + ErrMax= 3.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-12 BMatP= 4.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.103D+01 + Coeff: -0.280D-01 0.103D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.165 Goal= None Shift= 0.000 + RMSDP=5.75D-08 MaxDP=1.49D-06 DE=-3.11D-10 OVMax= 8.26D-07 + + Cycle 5 Pass 1 IDiag 1: + E=-0.938199244005455 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.87D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.938199244005455 IErMin= 3 ErrMin= 3.87D-08 + ErrMax= 3.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-14 BMatP= 6.18D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D-02-0.680D-01 0.107D+01 + Coeff: 0.119D-02-0.680D-01 0.107D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.165 Goal= None Shift= 0.000 + RMSDP=6.30D-09 MaxDP=2.05D-07 DE=-1.50D-12 OVMax= 4.91D-07 + + SCF Done: E(UBHandHLYP) = -0.938199244005 A.U. after 5 cycles + NFock= 5 Conv=0.63D-08 -V/T= 2.2902 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.271623453187D-01 PE=-2.215863164565D+00 EE= 3.300110716621D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:43:01 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12386507D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12386507D+02 + + Leave Link 801 at Mon Jan 11 09:43:01 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.948975576961100 + Root 2 : 4.383761134766147 + Root 3 : 10.481460816091550 + Root 4 : 11.087905330339050 + Root 5 : 12.138198953926530 + Root 6 : 12.482062034686440 + Root 7 : 12.906782967593780 + Root 8 : 13.819450453215130 + Root 9 : 13.819450453243540 + Root 10 : 15.274113651980490 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001943295051813 + Root 5 not converged, maximum delta is 0.001460002856221 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.002874095297174 + Root 8 not converged, maximum delta is 0.085557866255018 + Root 9 not converged, maximum delta is 0.085557866029806 + Root 10 not converged, maximum delta is 0.003535389222220 + Excitation Energies [eV] at current iteration: + Root 1 : -2.949031902475310 Change is -0.000056325514210 + Root 2 : 4.383736197997477 Change is -0.000024936768670 + Root 3 : 10.481108085551570 Change is -0.000352730539982 + Root 4 : 11.087572958850540 Change is -0.000332371488506 + Root 5 : 12.137750668196610 Change is -0.000448285729919 + Root 6 : 12.481836486163520 Change is -0.000225548522923 + Root 7 : 12.904940019920250 Change is -0.001842947673539 + Root 8 : 13.819354832181150 Change is -0.000095621033976 + Root 9 : 13.819354832189980 Change is -0.000095621053559 + Root 10 : 15.272214131740630 Change is -0.001899520239857 + Iteration 3 Dimension 52 NMult 40 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 0.252413014615120 + Root 9 not converged, maximum delta is 0.252413014405834 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.949024769744453 Change is 0.000007132730857 + Root 2 : 4.383736197995152 Change is -0.000000000002325 + Root 3 : 10.481107838661540 Change is -0.000000246890034 + Root 4 : 11.087571671998900 Change is -0.000001286851645 + Root 5 : 12.137750483646950 Change is -0.000000184549653 + Root 6 : 12.481836486033610 Change is -0.000000000129905 + Root 7 : 12.904937834586270 Change is -0.000002185333975 + Root 8 : 13.819354572264540 Change is -0.000000259916612 + Root 9 : 13.819354572274870 Change is -0.000000259915111 + Root 10 : 15.272213169615270 Change is -0.000000962125355 + Iteration 4 Dimension 54 NMult 52 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 0.198437487262027 + Root 9 not converged, maximum delta is 0.198437488690239 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.949024769744300 Change is 0.000000000000153 + Root 2 : 4.383736197996146 Change is 0.000000000000994 + Root 3 : 10.481107838661520 Change is -0.000000000000017 + Root 4 : 11.087571671998940 Change is 0.000000000000038 + Root 5 : 12.137750483647350 Change is 0.000000000000399 + Root 6 : 12.481836486033630 Change is 0.000000000000020 + Root 7 : 12.904937834586290 Change is 0.000000000000020 + Root 8 : 13.819354572172350 Change is -0.000000000092185 + Root 9 : 13.819354572179940 Change is -0.000000000094931 + Root 10 : 15.272213169615660 Change is 0.000000000000387 + Iteration 5 Dimension 56 NMult 54 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.007130000852186 + Root 9 not converged, maximum delta is 0.007129999876889 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.949024769744397 Change is -0.000000000000097 + Root 2 : 4.383736197995977 Change is -0.000000000000168 + Root 3 : 10.481107838661520 Change is 0.000000000000000 + Root 4 : 11.087571671998970 Change is 0.000000000000036 + Root 5 : 12.137750483647420 Change is 0.000000000000062 + Root 6 : 12.481836486033620 Change is -0.000000000000014 + Root 7 : 12.904937834586230 Change is -0.000000000000057 + Root 8 : 13.819354572128790 Change is -0.000000000043564 + Root 9 : 13.819354572136460 Change is -0.000000000043479 + Root 10 : 15.272213169615640 Change is -0.000000000000015 + Convergence on energies, max DE= 4.36D-11. + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.099 Y2= 0.099 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= 1.275 Y2= 0.275 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= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.010 Y2= 0.010 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.019 Y2= 0.019 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.55D-15 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0392 4.1583 0.4466 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.3891 0.1514 0.0463 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 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 -0.3199 0.1024 0.4236 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1453 0.0211 0.0307 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.4510 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 -0.9086 -0.9086 -0.6149 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.6588 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 -0.0021 -0.0021 2.6750 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.6524 0.6524 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 -0.0565 0.0565 0.0377 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.9490 eV -420.42 nm f=-0.0000 =2.000 + 1A -> 2A -0.73478 + 1B -> 2B 0.73478 + 1A <- 2A 0.21944 + 1B <- 2B -0.21944 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.04657391487 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 4.3837 eV 282.83 nm f=0.4466 =0.000 + 1A -> 2A 0.79593 + 1B -> 2B 0.79593 + 1A <- 2A -0.36697 + 1B <- 2B -0.36697 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.4811 eV 118.29 nm f=0.0000 =2.000 + 1A -> 3A -0.70352 + 1B -> 3B 0.70352 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.0876 eV 111.82 nm f=0.0000 =2.000 + 1A -> 2A -0.11079 + 1A -> 4A -0.69969 + 1B -> 2B 0.11079 + 1B -> 4B 0.69969 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.1378 eV 102.15 nm f=0.0000 =0.000 + 1A -> 3A 0.70675 + 1B -> 3B 0.70675 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.4818 eV 99.33 nm f=0.0463 =0.000 + 1A -> 4A -0.70684 + 1B -> 4B -0.70684 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.9049 eV 96.07 nm f=0.0000 =2.000 + 1A -> 5A 0.70451 + 1B -> 5B -0.70451 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.8194 eV 89.72 nm f=0.0000 =2.000 + 1A -> 6A 0.33245 + 1A -> 7A 0.62419 + 1B -> 6B -0.70669 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.8194 eV 89.72 nm f=0.0000 =2.000 + 1A -> 6A 0.62419 + 1A -> 7A -0.33245 + 1B -> 7B 0.70669 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.2722 eV 81.18 nm f=0.0000 =0.000 + 1A -> 5A 0.70663 + 1B -> 5B 0.70663 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 6.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 39 4.629829 + Leave Link 108 at Mon Jan 11 09:43:09 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 Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2159906974 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:43:09 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 Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.971789400755066 + Leave Link 401 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160592. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.934220484024543 + DIIS: error= 6.75D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.934220484024543 IErMin= 1 ErrMin= 6.75D-04 + ErrMax= 6.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.17D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.75D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.535 Goal= None Shift= 0.000 + Gap= 1.535 Goal= None Shift= 0.000 + RMSDP=4.62D-05 MaxDP=1.09D-03 OVMax= 2.10D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.934226535233465 Delta-E= -0.000006051209 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.934226535233465 IErMin= 2 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 1.17D-05 + 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= 0.160 Goal= None Shift= 0.000 + Gap= 0.160 Goal= None Shift= 0.000 + RMSDP=5.22D-06 MaxDP=1.12D-04 DE=-6.05D-06 OVMax= 1.26D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.934229482897413 Delta-E= -0.000002947664 Rises=F Damp=F + DIIS: error= 1.62D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.934229482897413 IErMin= 1 ErrMin= 1.62D-05 + ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-09 BMatP= 7.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.160 Goal= None Shift= 0.000 + Gap= 0.160 Goal= None Shift= 0.000 + RMSDP=5.22D-06 MaxDP=1.12D-04 DE=-2.95D-06 OVMax= 1.18D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.934229483432479 Delta-E= -0.000000000535 Rises=F Damp=F + DIIS: error= 8.36D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.934229483432479 IErMin= 2 ErrMin= 8.36D-07 + ErrMax= 8.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 7.29D-09 + 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= 0.160 Goal= None Shift= 0.000 + Gap= 0.160 Goal= None Shift= 0.000 + RMSDP=1.17D-07 MaxDP=3.86D-06 DE=-5.35D-10 OVMax= 1.05D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.934229483393855 Delta-E= 0.000000000039 Rises=F Damp=F + DIIS: error= 1.82D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.934229483432479 IErMin= 2 ErrMin= 8.36D-07 + ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-11 BMatP= 2.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.176D-01 0.673D+00 0.344D+00 + Coeff: -0.176D-01 0.673D+00 0.344D+00 + Gap= 0.160 Goal= None Shift= 0.000 + Gap= 0.160 Goal= None Shift= 0.000 + RMSDP=5.98D-08 MaxDP=1.33D-06 DE= 3.86D-11 OVMax= 7.60D-06 + + Cycle 6 Pass 1 IDiag 1: + E=-0.934229483446020 Delta-E= -0.000000000052 Rises=F Damp=F + DIIS: error= 1.20D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.934229483446020 IErMin= 4 ErrMin= 1.20D-07 + ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-13 BMatP= 2.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D-02-0.626D-01 0.384D-01 0.102D+01 + Coeff: 0.120D-02-0.626D-01 0.384D-01 0.102D+01 + Gap= 0.160 Goal= None Shift= 0.000 + Gap= 0.160 Goal= None Shift= 0.000 + RMSDP=6.31D-09 MaxDP=2.05D-07 DE=-5.22D-11 OVMax= 4.76D-07 + + SCF Done: E(UBHandHLYP) = -0.934229483446 A.U. after 6 cycles + NFock= 6 Conv=0.63D-08 -V/T= 2.2827 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.283363888496D-01 PE=-2.204614665695D+00 EE= 3.260580960158D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:43:11 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 0.12405490D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12405490D+02 + + Leave Link 801 at Mon Jan 11 09:43:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.893916271968420 + Root 2 : 4.253577263049318 + Root 3 : 10.426748676543980 + Root 4 : 11.036246526673290 + Root 5 : 12.099025614256010 + Root 6 : 12.423916494640070 + Root 7 : 12.783358825429520 + Root 8 : 13.854387532523520 + Root 9 : 13.854387532534300 + Root 10 : 15.115559396564950 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001820101629219 + Root 5 not converged, maximum delta is 0.001183766144732 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.002623288302718 + Root 8 not converged, maximum delta is 0.198478441141274 + Root 9 not converged, maximum delta is 0.198478441151834 + Root 10 not converged, maximum delta is 0.003270114247403 + Excitation Energies [eV] at current iteration: + Root 1 : -2.893969604493253 Change is -0.000053332524833 + Root 2 : 4.253509550759901 Change is -0.000067712289417 + Root 3 : 10.426477571384350 Change is -0.000271105159625 + Root 4 : 11.035973985840410 Change is -0.000272540832879 + Root 5 : 12.098688666075520 Change is -0.000336948180487 + Root 6 : 12.423707950911510 Change is -0.000208543728557 + Root 7 : 12.781786156590520 Change is -0.001572668839004 + Root 8 : 13.854297052163300 Change is -0.000090480360220 + Root 9 : 13.854297052171390 Change is -0.000090480362918 + Root 10 : 15.113852195661680 Change is -0.001707200903273 + Iteration 3 Dimension 52 NMult 40 NNew 12 + CISAX will form 12 AO SS matrices at one time. + NMat= 12 NSing= 12 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.436010900131234 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.436010900188384 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.893965725327986 Change is 0.000003879165266 + Root 2 : 4.253509550760210 Change is 0.000000000000309 + Root 3 : 10.426477449616500 Change is -0.000000121767856 + Root 4 : 11.035973174641440 Change is -0.000000811198971 + Root 5 : 12.098688486115990 Change is -0.000000179959526 + Root 6 : 12.423707950911460 Change is -0.000000000000045 + Root 7 : 12.781784633151060 Change is -0.000001523439453 + Root 8 : 13.854296786832210 Change is -0.000000265339180 + Root 9 : 13.854296786836360 Change is -0.000000265326939 + Root 10 : 15.113851381946120 Change is -0.000000813715557 + Iteration 4 Dimension 54 NMult 52 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 0.096015560528613 + Root 9 not converged, maximum delta is 0.096015560521360 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.893965725327717 Change is 0.000000000000270 + Root 2 : 4.253509550760016 Change is -0.000000000000193 + Root 3 : 10.426477449616500 Change is 0.000000000000000 + Root 4 : 11.035973174641450 Change is 0.000000000000014 + Root 5 : 12.098688486115460 Change is -0.000000000000536 + Root 6 : 12.423707950911470 Change is 0.000000000000006 + Root 7 : 12.781784633151020 Change is -0.000000000000045 + Root 8 : 13.854296759800260 Change is -0.000000027031950 + Root 9 : 13.854296759802400 Change is -0.000000027033956 + Root 10 : 15.113851381945700 Change is -0.000000000000420 + Iteration 5 Dimension 56 NMult 54 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.481665532647323 + Root 9 not converged, maximum delta is 0.481665532647259 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.893965725328044 Change is -0.000000000000327 + Root 2 : 4.253509550760095 Change is 0.000000000000078 + Root 3 : 10.426477449616550 Change is 0.000000000000056 + Root 4 : 11.035973174641440 Change is -0.000000000000014 + Root 5 : 12.098688486115460 Change is 0.000000000000008 + Root 6 : 12.423707950911440 Change is -0.000000000000027 + Root 7 : 12.781784633151040 Change is 0.000000000000020 + Root 8 : 13.854296759661480 Change is -0.000000000138779 + Root 9 : 13.854296759672310 Change is -0.000000000130090 + Root 10 : 15.113851381945680 Change is -0.000000000000021 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.114 Y2= 0.114 X2-Y2-1= 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= 1.295 Y2= 0.295 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.010 Y2= 0.010 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-9.99D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.019 Y2= 0.019 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 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= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0438 4.1771 0.4353 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.4072 0.1658 0.0505 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3106 0.0965 0.4115 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1513 0.0229 0.0334 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.4381 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 -0.9025 -0.9025 -0.5816 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.7004 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 0.0196 0.0196 2.7192 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.6348 0.6348 0.4232 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0616 0.0616 0.0411 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.8940 eV -428.42 nm f=-0.0000 =2.000 + 1A -> 2A -0.74008 + 1B -> 2B 0.74008 + 1A <- 2A 0.23572 + 1B <- 2B -0.23572 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.04058077157 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 4.2535 eV 291.49 nm f=0.4353 =0.000 + 1A -> 2A 0.80223 + 1B -> 2B 0.80223 + 1A <- 2A -0.38024 + 1B <- 2B -0.38024 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.4265 eV 118.91 nm f=0.0000 =2.000 + 1A -> 3A -0.70228 + 1B -> 3B 0.70228 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 11.0360 eV 112.35 nm f=0.0000 =2.000 + 1A -> 2A -0.10952 + 1A -> 4A 0.69999 + 1B -> 2B 0.10952 + 1B -> 4B -0.69999 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.0987 eV 102.48 nm f=0.0000 =0.000 + 1A -> 3A 0.70669 + 1B -> 3B 0.70669 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.4237 eV 99.80 nm f=0.0505 =0.000 + 1A -> 4A 0.70693 + 1B -> 4B 0.70693 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.7818 eV 97.00 nm f=0.0000 =2.000 + 1A -> 5A 0.70339 + 1B -> 5B -0.70339 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.8543 eV 89.49 nm f=0.0000 =2.000 + 1A -> 6A 0.60105 + 1A -> 7A -0.37264 + 1B -> 6B 0.27545 + 1B -> 7B -0.65135 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.8543 eV 89.49 nm f=0.0000 =2.000 + 1A -> 6A -0.37264 + 1A -> 7A -0.60105 + 1B -> 6B 0.65135 + 1B -> 7B 0.27545 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.1139 eV 82.03 nm f=0.0000 =0.000 + 1A -> 5A 0.70659 + 1B -> 5B 0.70659 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:43:18 2021, MaxMem= 33554432 cpu: 6.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 40 4.724315 + Leave Link 108 at Mon Jan 11 09:43:18 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 Mon Jan 11 09:43:18 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= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:43:18 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 Mon Jan 11 09:43:19 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:43:19 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:43:19 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.969060467112377 + Leave Link 401 at Mon Jan 11 09:43:19 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=8160592. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.930429740972936 + DIIS: error= 6.27D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.930429740972936 IErMin= 1 ErrMin= 6.27D-04 + ErrMax= 6.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.03D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.504 Goal= None Shift= 0.000 + Gap= 1.504 Goal= None Shift= 0.000 + RMSDP=4.51D-05 MaxDP=1.06D-03 OVMax= 2.00D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.930435162687797 Delta-E= -0.000005421715 Rises=F Damp=F + DIIS: error= 1.78D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.930435162687797 IErMin= 2 ErrMin= 1.78D-05 + ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 1.03D-05 + 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= 0.155 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=5.08D-06 MaxDP=1.10D-04 DE=-5.42D-06 OVMax= 1.21D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.930439461005361 Delta-E= -0.000004298318 Rises=F Damp=F + DIIS: error= 1.44D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.930439461005361 IErMin= 1 ErrMin= 1.44D-05 + ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-09 BMatP= 7.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.155 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=5.08D-06 MaxDP=1.10D-04 DE=-4.30D-06 OVMax= 1.39D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.930439461736819 Delta-E= -0.000000000731 Rises=F Damp=F + DIIS: error= 6.63D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.930439461736819 IErMin= 2 ErrMin= 6.63D-07 + ErrMax= 6.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 7.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.281D-01 0.103D+01 + Coeff: -0.281D-01 0.103D+01 + Gap= 0.155 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=2.79D-06 DE=-7.31D-10 OVMax= 1.43D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.930439461741067 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 3.31D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.930439461741067 IErMin= 3 ErrMin= 3.31D-08 + ErrMax= 3.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-14 BMatP= 1.19D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-02-0.909D-01 0.109D+01 + Coeff: 0.179D-02-0.909D-01 0.109D+01 + Gap= 0.155 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=9.36D-09 MaxDP=2.28D-07 DE=-4.25D-12 OVMax= 1.38D-07 + + SCF Done: E(UBHandHLYP) = -0.930439461741 A.U. after 5 cycles + NFock= 5 Conv=0.94D-08 -V/T= 2.2751 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.296746670525D-01 PE=-2.194040120303D+00 EE= 3.222551080737D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:43:20 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12417323D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12417323D+02 + + Leave Link 801 at Mon Jan 11 09:43:20 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.837431668294752 + Root 2 : 4.127599571075357 + Root 3 : 10.367745429280080 + Root 4 : 10.988139176983170 + Root 5 : 12.059699102611870 + Root 6 : 12.370485538297700 + Root 7 : 12.678904622278170 + Root 8 : 13.890251001476750 + Root 9 : 13.890251001487510 + Root 10 : 14.969615395322910 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001649755712548 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001047278667332 + Root 7 not converged, maximum delta is 0.002364240727986 + Root 8 not converged, maximum delta is 0.240970042258857 + Root 9 not converged, maximum delta is 0.240970042258294 + Root 10 not converged, maximum delta is 0.002875756370157 + Excitation Energies [eV] at current iteration: + Root 1 : -2.837483786220905 Change is -0.000052117926153 + Root 2 : 4.127536700687656 Change is -0.000062870387701 + Root 3 : 10.367535940505210 Change is -0.000209488774867 + Root 4 : 10.987903468011150 Change is -0.000235708972021 + Root 5 : 12.059504181407510 Change is -0.000194921204364 + Root 6 : 12.370245775505400 Change is -0.000239762792302 + Root 7 : 12.677629504251060 Change is -0.001275118027110 + Root 8 : 13.890154231611200 Change is -0.000096769865544 + Root 9 : 13.890154231619680 Change is -0.000096769867828 + Root 10 : 14.968159433107310 Change is -0.001455962215599 + Iteration 3 Dimension 52 NMult 40 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 0.277262133331673 + Root 9 not converged, maximum delta is 0.277262133332624 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.837480627160240 Change is 0.000003159060666 + Root 2 : 4.127536698071041 Change is -0.000000002616615 + Root 3 : 10.367535916606780 Change is -0.000000023898430 + Root 4 : 10.987902732198640 Change is -0.000000735812510 + Root 5 : 12.059504098566000 Change is -0.000000082841506 + Root 6 : 12.370245477995660 Change is -0.000000297509745 + Root 7 : 12.677628671019280 Change is -0.000000833231780 + Root 8 : 13.890153953601230 Change is -0.000000278009976 + Root 9 : 13.890153953612070 Change is -0.000000278007607 + Root 10 : 14.968158388072210 Change is -0.000001045035100 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.130 Y2= 0.130 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= 1.316 Y2= 0.316 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.010 Y2= 0.010 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.020 Y2= 0.020 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0477 4.1930 0.4240 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.4243 0.1800 0.0546 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3014 0.0909 0.3994 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1568 0.0246 0.0361 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.4241 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 -0.8954 -0.8954 -0.5431 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.7408 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 0.0418 0.0418 2.7664 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.6172 0.6172 0.4115 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 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 0.0444 + 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 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.8375 eV -436.95 nm f=-0.0000 =2.000 + 1A -> 2A -0.74560 + 1B -> 2B 0.74560 + 1A <- 2A 0.25178 + 1B <- 2B -0.25178 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.03471496062 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 4.1275 eV 300.38 nm f=0.4240 =0.000 + 1A -> 2A 0.80874 + 1B -> 2B 0.80874 + 1A <- 2A -0.39364 + 1B <- 2B -0.39364 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.3675 eV 119.59 nm f=0.0000 =2.000 + 1A -> 3A -0.70086 + 1B -> 3B 0.70086 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.9879 eV 112.84 nm f=0.0000 =2.000 + 1A -> 2A -0.10835 + 1A -> 4A 0.70028 + 1B -> 2B 0.10835 + 1B -> 4B -0.70028 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.0595 eV 102.81 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 12.3702 eV 100.23 nm f=0.0546 =0.000 + 1A -> 4A 0.70702 + 1B -> 4B 0.70702 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.6776 eV 97.80 nm f=0.0000 =2.000 + 1A -> 5A 0.70207 + 1B -> 5B -0.70207 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.8902 eV 89.26 nm f=0.0000 =2.000 + 1A -> 6A 0.30247 + 1A -> 7A 0.63924 + 1B -> 6B -0.67906 + 1B -> 7B 0.19746 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.8902 eV 89.26 nm f=0.0000 =2.000 + 1A -> 6A -0.63924 + 1A -> 7A 0.30247 + 1B -> 6B 0.19746 + 1B -> 7B 0.67906 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.9682 eV 82.83 nm f=0.0000 =0.000 + 1A -> 5A 0.70652 + 1B -> 5B 0.70652 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 41 4.818802 + Leave Link 108 at Mon Jan 11 09:43:26 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 Mon Jan 11 09:43:26 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= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:43:26 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= 1.72D-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 Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.966485804916618 + Leave Link 401 at Mon Jan 11 09:43:27 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=8160592. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.926811876356035 + DIIS: error= 5.80D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.926811876356035 IErMin= 1 ErrMin= 5.80D-04 + ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-06 BMatP= 9.08D-06 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.475 Goal= None Shift= 0.000 + Gap= 1.475 Goal= None Shift= 0.000 + RMSDP=4.40D-05 MaxDP=1.03D-03 OVMax= 1.90D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.926816728944833 Delta-E= -0.000004852589 Rises=F Damp=F + DIIS: error= 1.74D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.926816728944833 IErMin= 2 ErrMin= 1.74D-05 + ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 9.08D-06 + 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= 0.150 Goal= None Shift= 0.000 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=4.95D-06 MaxDP=1.08D-04 DE=-4.85D-06 OVMax= 1.15D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.926821736546606 Delta-E= -0.000005007602 Rises=F Damp=F + DIIS: error= 1.50D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.926821736546606 IErMin= 1 ErrMin= 1.50D-05 + ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-09 BMatP= 6.29D-09 + 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=4.95D-06 MaxDP=1.08D-04 DE=-5.01D-06 OVMax= 1.80D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.926821737579463 Delta-E= -0.000000001033 Rises=F Damp=F + DIIS: error= 8.25D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.926821737579463 IErMin= 2 ErrMin= 8.25D-07 + ErrMax= 8.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 6.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.400D-01 0.104D+01 + Coeff: -0.400D-01 0.104D+01 + Gap= 0.150 Goal= None Shift= 0.000 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=1.54D-07 MaxDP=3.57D-06 DE=-1.03D-09 OVMax= 2.01D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.926821737586216 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 1.42D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.926821737586216 IErMin= 3 ErrMin= 1.42D-07 + ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-13 BMatP= 1.82D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.635D-03-0.974D-02 0.101D+01 + Coeff: -0.635D-03-0.974D-02 0.101D+01 + Gap= 0.150 Goal= None Shift= 0.000 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=1.75D-08 MaxDP=5.14D-07 DE=-6.75D-12 OVMax= 1.88D-06 + + Cycle 6 Pass 1 IDiag 1: + E=-0.926821737584785 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 3.36D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.926821737586216 IErMin= 3 ErrMin= 1.42D-07 + ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 4.45D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-02-0.602D-01 0.734D+00 0.324D+00 + Coeff: 0.159D-02-0.602D-01 0.734D+00 0.324D+00 + Gap= 0.150 Goal= None Shift= 0.000 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=1.04D-08 MaxDP=2.32D-07 DE= 1.43D-12 OVMax= 1.32D-06 + + Cycle 7 Pass 1 IDiag 1: + E=-0.926821737586573 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.11D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.926821737586573 IErMin= 5 ErrMin= 2.11D-09 + ErrMax= 2.11D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-16 BMatP= 4.45D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.750D-04 0.339D-02-0.535D-01-0.166D-01 0.107D+01 + Coeff: -0.750D-04 0.339D-02-0.535D-01-0.166D-01 0.107D+01 + Gap= 0.150 Goal= None Shift= 0.000 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=1.80D-10 MaxDP=5.31D-09 DE=-1.79D-12 OVMax= 8.93D-09 + + SCF Done: E(UBHandHLYP) = -0.926821737587 A.U. after 7 cycles + NFock= 7 Conv=0.18D-09 -V/T= 2.2676 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.311563654762D-01 PE=-2.184095019858D+00 EE= 3.185964428381D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:43:28 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 0.12421748D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12421748D+02 + + Leave Link 801 at Mon Jan 11 09:43:28 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.779891139189513 + Root 2 : 4.005683256803901 + Root 3 : 10.304515142493730 + Root 4 : 10.943335730165530 + Root 5 : 12.020007594549750 + Root 6 : 12.321358107767510 + Root 7 : 12.594218265005910 + Root 8 : 13.926584542071610 + Root 9 : 13.926584542084280 + Root 10 : 14.838107679476050 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001471455724494 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001035314137779 + Root 7 not converged, maximum delta is 0.002016492714422 + Root 8 not converged, maximum delta is 0.298053181638479 + Root 9 not converged, maximum delta is 0.298053181628934 + Root 10 not converged, maximum delta is 0.002545693979432 + Excitation Energies [eV] at current iteration: + Root 1 : -2.779940649750118 Change is -0.000049510560605 + Root 2 : 4.005621334247070 Change is -0.000061922556831 + Root 3 : 10.304376075684460 Change is -0.000139066809267 + Root 4 : 10.943128733135840 Change is -0.000206997029687 + Root 5 : 12.019873196930560 Change is -0.000134397619187 + Root 6 : 12.321108270141760 Change is -0.000249837625747 + Root 7 : 12.593178181594220 Change is -0.001040083411689 + Root 8 : 13.926471322325360 Change is -0.000113219746252 + Root 9 : 13.926471322333810 Change is -0.000113219750473 + Root 10 : 14.836941981420950 Change is -0.001165698055105 + Iteration 3 Dimension 52 NMult 40 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 0.143679457446665 + Root 9 not converged, maximum delta is 0.143679457452590 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.779938153355507 Change is 0.000002496394611 + Root 2 : 4.005621331007940 Change is -0.000000003239130 + Root 3 : 10.304376013711630 Change is -0.000000061972832 + Root 4 : 10.943128100186060 Change is -0.000000632949785 + Root 5 : 12.019873159898800 Change is -0.000000037031755 + Root 6 : 12.321107908096410 Change is -0.000000362045352 + Root 7 : 12.593177445997200 Change is -0.000000735597019 + Root 8 : 13.926471031332660 Change is -0.000000290992703 + Root 9 : 13.926471031336410 Change is -0.000000290997392 + Root 10 : 14.836941382817760 Change is -0.000000598603184 + Iteration 4 Dimension 54 NMult 52 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 0.011620367332734 + Root 9 not converged, maximum delta is 0.011620367329369 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.779938153355626 Change is -0.000000000000118 + Root 2 : 4.005621331007940 Change is 0.000000000000000 + Root 3 : 10.304376013711580 Change is -0.000000000000041 + Root 4 : 10.943128100185970 Change is -0.000000000000091 + Root 5 : 12.019873159896780 Change is -0.000000000002024 + Root 6 : 12.321107908096350 Change is -0.000000000000060 + Root 7 : 12.593177445997240 Change is 0.000000000000033 + Root 8 : 13.926471027632590 Change is -0.000000003700065 + Root 9 : 13.926471027636900 Change is -0.000000003699512 + Root 10 : 14.836941382817040 Change is -0.000000000000725 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.146 Y2= 0.146 X2-Y2-1= 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= 1.337 Y2= 0.337 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.010 Y2= 0.010 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.020 Y2= 0.020 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0509 4.2060 0.4128 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.4404 0.1939 0.0585 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2924 0.0855 0.3872 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1619 0.0262 0.0386 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.4091 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 -0.8874 -0.8874 -0.4985 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.7801 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 0.0646 0.0646 2.8166 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5997 0.5997 0.3998 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0713 0.0713 0.0475 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.7799 eV -446.00 nm f=-0.0000 =2.000 + 1A -> 2A -0.75135 + 1B -> 2B 0.75135 + 1A <- 2A 0.26767 + 1B <- 2B -0.26767 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.02898258937 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 4.0056 eV 309.53 nm f=0.4128 =0.000 + 1A -> 2A 0.81548 + 1B -> 2B 0.81548 + 1A <- 2A -0.40716 + 1B <- 2B -0.40716 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.3044 eV 120.32 nm f=0.0000 =2.000 + 1A -> 3A -0.69936 + 1B -> 3B 0.69936 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.9431 eV 113.30 nm f=0.0000 =2.000 + 1A -> 2A -0.10728 + 1A -> 4A 0.70055 + 1B -> 2B 0.10728 + 1B -> 4B -0.70055 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 12.0199 eV 103.15 nm f=0.0000 =0.000 + 1A -> 3A 0.70655 + 1B -> 3B 0.70655 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.3211 eV 100.63 nm f=0.0585 =0.000 + 1A -> 4A 0.70710 + 1B -> 4B 0.70710 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.5932 eV 98.45 nm f=0.0000 =2.000 + 1A -> 5A 0.70063 + 1B -> 5B -0.70063 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.9265 eV 89.03 nm f=0.0000 =2.000 + 1A -> 6A 0.59126 + 1A -> 7A -0.38796 + 1B -> 6B 0.37626 + 1B -> 7B -0.59878 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.9265 eV 89.03 nm f=0.0000 =2.000 + 1A -> 6A -0.38796 + 1A -> 7A -0.59126 + 1B -> 6B 0.59878 + 1B -> 7B 0.37626 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.8369 eV 83.56 nm f=0.0000 =0.000 + 1A -> 5A 0.70644 + 1B -> 5B 0.70644 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:43:34 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 Mon Jan 11 09:43:34 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 Mon Jan 11 09:43:34 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= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:43:34 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 Mon Jan 11 09:43:34 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:43:34 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:43:35 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.964058148981165 + Leave Link 401 at Mon Jan 11 09:43:35 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=8160592. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.923360058254866 + DIIS: error= 5.36D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.923360058254866 IErMin= 1 ErrMin= 5.36D-04 + ErrMax= 5.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 7.97D-06 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.36D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.447 Goal= None Shift= 0.000 + Gap= 1.447 Goal= None Shift= 0.000 + RMSDP=4.30D-05 MaxDP=1.01D-03 OVMax= 1.80D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.923364394549811 Delta-E= -0.000004336295 Rises=F Damp=F + DIIS: error= 1.71D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.923364394549811 IErMin= 2 ErrMin= 1.71D-05 + ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 7.97D-06 + 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= 0.145 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=4.81D-06 MaxDP=1.06D-04 DE=-4.34D-06 OVMax= 1.09D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.923369094220619 Delta-E= -0.000004699671 Rises=F Damp=F + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.923369094220619 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-09 BMatP= 8.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.145 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=4.81D-06 MaxDP=1.06D-04 DE=-4.70D-06 OVMax= 2.35D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.923369095976939 Delta-E= -0.000000001756 Rises=F Damp=F + DIIS: error= 9.87D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.923369095976939 IErMin= 2 ErrMin= 9.87D-07 + ErrMax= 9.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 8.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.553D-01 0.106D+01 + Coeff: -0.553D-01 0.106D+01 + Gap= 0.145 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=2.08D-07 MaxDP=4.07D-06 DE=-1.76D-09 OVMax= 2.42D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.923369095989435 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 3.68D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.923369095989435 IErMin= 3 ErrMin= 3.68D-08 + ErrMax= 3.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-14 BMatP= 3.47D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.329D-02-0.832D-01 0.108D+01 + Coeff: 0.329D-02-0.832D-01 0.108D+01 + Gap= 0.145 Goal= None Shift= 0.000 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=9.79D-09 MaxDP=1.88D-07 DE=-1.25D-11 OVMax= 1.52D-07 + + SCF Done: E(UBHandHLYP) = -0.923369095989 A.U. after 5 cycles + NFock= 5 Conv=0.98D-08 -V/T= 2.2601 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.327624829083D-01 PE=-2.174737778344D+00 EE= 3.150765038344D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:43:36 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12419405D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12419405D+02 + + Leave Link 801 at Mon Jan 11 09:43:36 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.721612826418915 + Root 2 : 3.887638900220715 + Root 3 : 10.237451553617660 + Root 4 : 10.901578064547220 + Root 5 : 11.979400570893080 + Root 6 : 12.276178097565030 + Root 7 : 12.529708865298880 + Root 8 : 13.962985779480030 + Root 9 : 13.962985779493550 + Root 10 : 14.722913333389830 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + DSYEVD-2 returned Info= 81 IAlg= 4 N= 40 NDim= 40 NE2= 607168 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001301068115653 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001668329882311 + Root 8 not converged, maximum delta is 0.019416112149259 + Root 9 not converged, maximum delta is 0.019416112149004 + Root 10 not converged, maximum delta is 0.002220972067425 + Excitation Energies [eV] at current iteration: + Root 1 : -2.721658180802530 Change is -0.000045354383614 + Root 2 : 3.887578640314597 Change is -0.000060259906118 + Root 3 : 10.237256778045610 Change is -0.000194775572049 + Root 4 : 10.901389825526930 Change is -0.000188239020286 + Root 5 : 11.979304992737280 Change is -0.000095578155797 + Root 6 : 12.275931938858970 Change is -0.000246158706066 + Root 7 : 12.528867158669260 Change is -0.000841706629627 + Root 8 : 13.962829637939850 Change is -0.000156141540181 + Root 9 : 13.962829637953390 Change is -0.000156141540163 + Root 10 : 14.722016114962700 Change is -0.000897218427128 + Iteration 3 Dimension 50 NMult 40 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 0.491523782652782 + Root 9 not converged, maximum delta is 0.491523782653881 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.721656020839604 Change is 0.000002159962926 + Root 2 : 3.887578640314513 Change is -0.000000000000085 + Root 3 : 10.237256753031620 Change is -0.000000025013985 + Root 4 : 10.901389308886330 Change is -0.000000516640601 + Root 5 : 11.979304972796500 Change is -0.000000019940787 + Root 6 : 12.275931938858920 Change is -0.000000000000047 + Root 7 : 12.528866426137720 Change is -0.000000732531532 + Root 8 : 13.962829325729970 Change is -0.000000312209874 + Root 9 : 13.962829325731710 Change is -0.000000312221678 + Root 10 : 14.722015658467150 Change is -0.000000456495548 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.163 Y2= 0.163 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= 1.360 Y2= 0.360 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.010 Y2= 0.010 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.020 Y2= 0.020 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0534 4.2163 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 -0.4554 0.2074 0.0624 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2835 0.0804 0.3752 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1665 0.0277 0.0410 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.3932 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 -0.8785 -0.8785 -0.4474 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.8180 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 0.0878 0.0878 2.8697 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5822 0.5822 0.3882 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0758 0.0758 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 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.7217 eV -455.55 nm f=-0.0000 =2.000 + 1A -> 2A -0.75732 + 1B -> 2B 0.75732 + 1A <- 2A 0.28340 + 1B <- 2B -0.28340 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.02338811872 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 3.8876 eV 318.92 nm f=0.4016 =0.000 + 1A -> 2A 0.82244 + 1B -> 2B 0.82244 + 1A <- 2A -0.42081 + 1B <- 2B -0.42081 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.2373 eV 121.11 nm f=0.0000 =2.000 + 1A -> 3A -0.69792 + 1A -> 5A -0.10684 + 1B -> 3B 0.69792 + 1B -> 5B 0.10684 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.9014 eV 113.73 nm f=0.0000 =2.000 + 1A -> 2A -0.10631 + 1A -> 4A 0.70080 + 1B -> 2B 0.10631 + 1B -> 4B -0.70080 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.9793 eV 103.50 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 12.2759 eV 101.00 nm f=0.0624 =0.000 + 1A -> 4A 0.70718 + 1B -> 4B 0.70718 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.5289 eV 98.96 nm f=0.0000 =2.000 + 1A -> 3A -0.10737 + 1A -> 5A 0.69923 + 1B -> 3B 0.10737 + 1B -> 5B -0.69923 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.9628 eV 88.80 nm f=0.0000 =2.000 + 1A -> 6A -0.33961 + 1A -> 7A -0.62029 + 1B -> 6B 0.33957 + 1B -> 7B 0.62031 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.9628 eV 88.80 nm f=0.0000 =2.000 + 1A -> 6A -0.62029 + 1A -> 7A 0.33961 + 1B -> 6B 0.62031 + 1B -> 7B -0.33957 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.7220 eV 84.22 nm f=0.0000 =0.000 + 1A -> 5A 0.70633 + 1B -> 5B 0.70633 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:43:42 2021, MaxMem= 33554432 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 43 5.007774 + Leave Link 108 at Mon Jan 11 09:43:42 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 Mon Jan 11 09:43:42 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= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:43:42 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 Mon Jan 11 09:43:42 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:43:42 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:43:43 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.961770461720283 + Leave Link 401 at Mon Jan 11 09:43:43 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=8160564. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.920067392894116 + DIIS: error= 4.96D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.920067392894116 IErMin= 1 ErrMin= 4.96D-04 + ErrMax= 4.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-06 BMatP= 7.01D-06 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.423 Goal= None Shift= 0.000 + Gap= 1.423 Goal= None Shift= 0.000 + RMSDP=4.20D-05 MaxDP=9.80D-04 OVMax= 1.71D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.920071260690548 Delta-E= -0.000003867796 Rises=F Damp=F + DIIS: error= 1.69D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.920071260690548 IErMin= 2 ErrMin= 1.69D-05 + ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 7.01D-06 + 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= 0.141 Goal= None Shift= 0.000 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=4.67D-06 MaxDP=1.04D-04 DE=-3.87D-06 OVMax= 1.04D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.920074544492578 Delta-E= -0.000003283802 Rises=F Damp=F + DIIS: error= 1.87D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.920074544492578 IErMin= 1 ErrMin= 1.87D-05 + ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.141 Goal= None Shift= 0.000 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=4.67D-06 MaxDP=1.04D-04 DE=-3.28D-06 OVMax= 2.93D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.920074547384091 Delta-E= -0.000000002892 Rises=F Damp=F + DIIS: error= 1.15D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.920074547384091 IErMin= 2 ErrMin= 1.15D-06 + ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-11 BMatP= 1.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.595D-01 0.106D+01 + Coeff: -0.595D-01 0.106D+01 + Gap= 0.141 Goal= None Shift= 0.000 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=2.63D-07 MaxDP=4.51D-06 DE=-2.89D-09 OVMax= 3.00D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.920074547404590 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 5.13D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.920074547404590 IErMin= 3 ErrMin= 5.13D-08 + ErrMax= 5.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 6.18D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.364D-02-0.834D-01 0.108D+01 + Coeff: 0.364D-02-0.834D-01 0.108D+01 + Gap= 0.141 Goal= None Shift= 0.000 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=1.07D-08 MaxDP=1.73D-07 DE=-2.05D-11 OVMax= 1.79D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.920074547404643 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.07D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.920074547404643 IErMin= 4 ErrMin= 7.07D-09 + ErrMax= 7.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-15 BMatP= 1.30D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-03-0.220D-02 0.170D-01 0.985D+00 + Coeff: 0.101D-03-0.220D-02 0.170D-01 0.985D+00 + Gap= 0.141 Goal= None Shift= 0.000 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=7.87D-10 MaxDP=1.77D-08 DE=-5.24D-14 OVMax= 9.71D-08 + + SCF Done: E(UBHandHLYP) = -0.920074547405 A.U. after 6 cycles + NFock= 6 Conv=0.79D-09 -V/T= 2.2527 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.344756377403D-01 PE=-2.165929739158D+00 EE= 3.116900413374D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:43:44 2021, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12411489D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12411489D+02 + + Leave Link 801 at Mon Jan 11 09:43:44 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.662869053682391 + Root 2 : 3.773294909724612 + Root 3 : 10.166821184779270 + Root 4 : 10.862584250872840 + Root 5 : 11.937281033275080 + Root 6 : 12.234589035737410 + Root 7 : 12.485420772776970 + Root 8 : 13.999043718286950 + Root 9 : 13.999043718295880 + Root 10 : 14.625776732646210 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001154474735650 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001334957870414 + Root 8 not converged, maximum delta is 0.012184061274303 + Root 9 not converged, maximum delta is 0.012184061276362 + Root 10 not converged, maximum delta is 0.001888323975075 + Excitation Energies [eV] at current iteration: + Root 1 : -2.662908947180037 Change is -0.000039893497646 + Root 2 : 3.773235787245981 Change is -0.000059122478631 + Root 3 : 10.166635863177600 Change is -0.000185321601669 + Root 4 : 10.862404473422900 Change is -0.000179777449936 + Root 5 : 11.937201134368240 Change is -0.000079898906840 + Root 6 : 12.234337966488140 Change is -0.000251069249275 + Root 7 : 12.484767202506780 Change is -0.000653570270185 + Root 8 : 13.998848545100830 Change is -0.000195173186115 + Root 9 : 13.998848545109760 Change is -0.000195173186127 + Root 10 : 14.625071603343960 Change is -0.000705129302248 + Iteration 3 Dimension 50 NMult 40 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 0.177267714550612 + Root 9 not converged, maximum delta is 0.177267714557574 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.662906626368025 Change is 0.000002320812012 + Root 2 : 3.773235787245458 Change is -0.000000000000523 + Root 3 : 10.166635826510530 Change is -0.000000036667075 + Root 4 : 10.862404062893480 Change is -0.000000410529420 + Root 5 : 11.937201124745600 Change is -0.000000009622634 + Root 6 : 12.234337966488090 Change is -0.000000000000047 + Root 7 : 12.484766744845560 Change is -0.000000457661219 + Root 8 : 13.998848381989080 Change is -0.000000163111753 + Root 9 : 13.998848381997060 Change is -0.000000163112698 + Root 10 : 14.625071076674430 Change is -0.000000526669529 + Iteration 4 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 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.191839349467189 + Root 9 not converged, maximum delta is 0.191839349470659 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.662906626368195 Change is -0.000000000000170 + Root 2 : 3.773235787245285 Change is -0.000000000000174 + Root 3 : 10.166635826510520 Change is -0.000000000000008 + Root 4 : 10.862404062893450 Change is -0.000000000000030 + Root 5 : 11.937201124746300 Change is 0.000000000000695 + Root 6 : 12.234337966488160 Change is 0.000000000000066 + Root 7 : 12.484766744845460 Change is -0.000000000000106 + Root 8 : 13.998848381133430 Change is -0.000000000855649 + Root 9 : 13.998848381137950 Change is -0.000000000859111 + Root 10 : 14.625071076674630 Change is 0.000000000000196 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.181 Y2= 0.181 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= 1.383 Y2= 0.383 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.011 Y2= 0.011 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.020 Y2= 0.020 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-7.77D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0552 4.2239 0.3905 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.4696 0.2205 0.0661 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2748 0.0755 0.3632 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1707 0.0291 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 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 + 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 -1.3764 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 -0.8685 -0.8685 -0.3898 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.8547 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 0.1114 0.1114 2.9253 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5649 0.5649 0.3766 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0802 0.0802 0.0534 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.6629 eV -465.60 nm f=-0.0000 =2.000 + 1A -> 2A -0.76351 + 1B -> 2B 0.76351 + 1A <- 2A 0.29901 + 1B <- 2B -0.29901 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.01793456952 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 3.7732 eV 328.59 nm f=0.3905 =0.000 + 1A -> 2A 0.82963 + 1B -> 2B 0.82963 + 1A <- 2A -0.43458 + 1B <- 2B -0.43458 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.1666 eV 121.95 nm f=0.0000 =2.000 + 1A -> 3A -0.69672 + 1A -> 5A -0.11464 + 1B -> 3B 0.69672 + 1B -> 5B 0.11464 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.8624 eV 114.14 nm f=0.0000 =2.000 + 1A -> 2A -0.10542 + 1A -> 4A 0.70104 + 1B -> 2B 0.10542 + 1B -> 4B -0.70104 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.9372 eV 103.86 nm f=0.0000 =0.000 + 1A -> 3A 0.70635 + 1B -> 3B 0.70635 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.2343 eV 101.34 nm f=0.0661 =0.000 + 1A -> 4A 0.70724 + 1B -> 4B 0.70724 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.4848 eV 99.31 nm f=0.0000 =2.000 + 1A -> 3A -0.11496 + 1A -> 5A 0.69804 + 1B -> 3B 0.11496 + 1B -> 5B -0.69804 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 13.9988 eV 88.57 nm f=0.0000 =2.000 + 1A -> 6A -0.41379 + 1A -> 7A 0.57346 + 1B -> 6B -0.57346 + 1B -> 7B 0.41379 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 13.9988 eV 88.57 nm f=0.0000 =2.000 + 1A -> 6A -0.57346 + 1A -> 7A -0.41379 + 1B -> 6B 0.41379 + 1B -> 7B 0.57346 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.6251 eV 84.78 nm f=0.0000 =0.000 + 1A -> 5A 0.70621 + 1B -> 5B 0.70621 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 5.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 44 5.102261 + Leave Link 108 at Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 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 Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1959915587 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.73D-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 Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.959615547970965 + Leave Link 401 at Mon Jan 11 09:43:52 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160537. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.916926864014250 + DIIS: error= 4.59D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.916926864014250 IErMin= 1 ErrMin= 4.59D-04 + ErrMax= 4.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-06 BMatP= 6.17D-06 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.59D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.400 Goal= None Shift= 0.000 + Gap= 1.400 Goal= None Shift= 0.000 + RMSDP=4.11D-05 MaxDP=9.50D-04 OVMax= 1.62D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.916930307805632 Delta-E= -0.000003443791 Rises=F Damp=F + DIIS: error= 1.70D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.916930307805632 IErMin= 2 ErrMin= 1.70D-05 + ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 6.17D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.275D-01 0.103D+01 + Coeff: -0.275D-01 0.103D+01 + Gap= 0.137 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=4.52D-06 MaxDP=1.01D-04 DE=-3.44D-06 OVMax= 9.88D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.916931322691711 Delta-E= -0.000001014886 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.916931322691711 IErMin= 1 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 2.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.137 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=4.52D-06 MaxDP=1.01D-04 DE=-1.01D-06 OVMax= 3.41D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.916931326863324 Delta-E= -0.000000004172 Rises=F Damp=F + DIIS: error= 1.31D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.916931326863324 IErMin= 2 ErrMin= 1.31D-06 + ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-11 BMatP= 2.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.607D-01 0.106D+01 + Coeff: -0.607D-01 0.106D+01 + Gap= 0.137 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=3.12D-07 MaxDP=5.51D-06 DE=-4.17D-09 OVMax= 6.43D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.916931326877109 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.916931326877109 IErMin= 3 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 9.46D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.272D-01 0.461D+00 0.566D+00 + Coeff: -0.272D-01 0.461D+00 0.566D+00 + Gap= 0.137 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=6.65D-08 MaxDP=1.40D-06 DE=-1.38D-11 OVMax= 8.40D-06 + + Cycle 6 Pass 1 IDiag 1: + E=-0.916931326874352 Delta-E= 0.000000000003 Rises=F Damp=F + DIIS: error= 1.11D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.916931326877109 IErMin= 3 ErrMin= 1.03D-06 + ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 1.99D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.269D-02-0.598D-01 0.539D+00 0.518D+00 + Coeff: 0.269D-02-0.598D-01 0.539D+00 0.518D+00 + Gap= 0.137 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=3.48D-08 MaxDP=7.50D-07 DE= 2.76D-12 OVMax= 4.36D-06 + + Cycle 7 Pass 1 IDiag 1: + E=-0.916931326894055 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 1.52D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.916931326894055 IErMin= 5 ErrMin= 1.52D-09 + ErrMax= 1.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-17 BMatP= 1.99D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-03 0.328D-02-0.360D-01-0.339D-01 0.107D+01 + Coeff: -0.145D-03 0.328D-02-0.360D-01-0.339D-01 0.107D+01 + Gap= 0.137 Goal= None Shift= 0.000 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=1.81D-10 MaxDP=2.59D-09 DE=-1.97D-11 OVMax= 4.41D-09 + + SCF Done: E(UBHandHLYP) = -0.916931326894 A.U. after 7 cycles + NFock= 7 Conv=0.18D-09 -V/T= 2.2454 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.362798978592D-01 PE=-2.157634584058D+00 EE= 3.084318005680D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:43:53 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 0.12399434D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12399434D+02 + + Leave Link 801 at Mon Jan 11 09:43:53 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.603891353365909 + Root 2 : 3.662489493563358 + Root 3 : 10.093332913313300 + Root 4 : 10.826063974842090 + Root 5 : 11.893023934511390 + Root 6 : 12.196208686526080 + Root 7 : 12.461069787393330 + Root 8 : 14.034315719982890 + Root 9 : 14.034315719993280 + Root 10 : 14.548119054403130 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001041693218532 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001005767077332 + Root 8 not converged, maximum delta is 0.032521730000981 + Root 9 not converged, maximum delta is 0.032521730000440 + Root 10 not converged, maximum delta is 0.001550950343163 + Excitation Energies [eV] at current iteration: + Root 1 : -2.603925184782181 Change is -0.000033831416272 + Root 2 : 3.662431330082175 Change is -0.000058163481183 + Root 3 : 10.093166859008370 Change is -0.000166054304924 + Root 4 : 10.825883360290060 Change is -0.000180614552038 + Root 5 : 11.892944164481380 Change is -0.000079770030003 + Root 6 : 12.195949095803880 Change is -0.000259590722202 + Root 7 : 12.460558394582580 Change is -0.000511392810758 + Root 8 : 14.034186540693090 Change is -0.000129179289801 + Root 9 : 14.034186540703420 Change is -0.000129179289852 + Root 10 : 14.547546378341710 Change is -0.000572676061416 + Iteration 3 Dimension 50 NMult 40 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 0.490229103826534 + Root 9 not converged, maximum delta is 0.490229103834258 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.603922527001355 Change is 0.000002657780825 + Root 2 : 3.662431330082129 Change is -0.000000000000045 + Root 3 : 10.093166814956900 Change is -0.000000044051477 + Root 4 : 10.825883026435980 Change is -0.000000333854081 + Root 5 : 11.892944147999580 Change is -0.000000016481810 + Root 6 : 12.195949095803860 Change is -0.000000000000027 + Root 7 : 12.460558055680140 Change is -0.000000338902438 + Root 8 : 14.034186396649680 Change is -0.000000144043408 + Root 9 : 14.034186396650540 Change is -0.000000144052885 + Root 10 : 14.547546074787750 Change is -0.000000303553963 + Iteration 4 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 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.210382648796708 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.210382648802828 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.603922527001324 Change is 0.000000000000032 + Root 2 : 3.662431330082107 Change is -0.000000000000023 + Root 3 : 10.093166814956810 Change is -0.000000000000089 + Root 4 : 10.825883026435920 Change is -0.000000000000060 + Root 5 : 11.892944147999510 Change is -0.000000000000068 + Root 6 : 12.195949095803850 Change is -0.000000000000006 + Root 7 : 12.460558055680050 Change is -0.000000000000086 + Root 8 : 14.034186396508510 Change is -0.000000000142033 + Root 9 : 14.034186396516940 Change is -0.000000000132743 + Root 10 : 14.547546074787650 Change is -0.000000000000103 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.200 Y2= 0.200 X2-Y2-1= 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= 1.408 Y2= 0.408 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= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.011 Y2= 0.011 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.020 Y2= 0.020 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 1.11D-15 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0565 4.2290 0.3795 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.4829 0.2332 0.0697 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2663 0.0709 0.3513 + 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 0.1745 0.0304 0.0453 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.3587 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 -0.8577 -0.8577 -0.3262 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.8902 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 0.1348 0.1348 2.9830 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5476 0.5476 0.3651 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0843 0.0843 0.0562 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.6039 eV -476.14 nm f=-0.0000 =2.000 + 1A -> 2A -0.76991 + 1B -> 2B 0.76991 + 1A <- 2A 0.31453 + 1B <- 2B -0.31453 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.01262372315 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 3.6624 eV 338.53 nm f=0.3795 =0.000 + 1A -> 2A 0.83705 + 1B -> 2B 0.83705 + 1A <- 2A -0.44848 + 1B <- 2B -0.44848 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.0932 eV 122.84 nm f=0.0000 =2.000 + 1A -> 3A -0.69589 + 1A -> 5A -0.11981 + 1B -> 3B 0.69589 + 1B -> 5B 0.11981 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.8259 eV 114.53 nm f=0.0000 =2.000 + 1A -> 2A -0.10461 + 1A -> 4A 0.70126 + 1B -> 2B 0.10461 + 1B -> 4B -0.70126 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.8929 eV 104.25 nm f=0.0000 =0.000 + 1A -> 3A 0.70624 + 1B -> 3B 0.70624 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.1959 eV 101.66 nm f=0.0697 =0.000 + 1A -> 4A 0.70731 + 1B -> 4B 0.70731 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.4606 eV 99.50 nm f=0.0000 =2.000 + 1A -> 3A -0.11995 + 1A -> 5A 0.69720 + 1B -> 3B 0.11995 + 1B -> 5B -0.69720 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.0342 eV 88.34 nm f=0.0000 =2.000 + 1A -> 6A -0.38193 + 1A -> 7A -0.59515 + 1B -> 6B 0.56112 + 1B -> 7B 0.43036 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.0342 eV 88.34 nm f=0.0000 =2.000 + 1A -> 6A -0.59515 + 1A -> 7A 0.38193 + 1B -> 6B -0.43036 + 1B -> 7B 0.56112 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.5475 eV 85.23 nm f=0.0000 =0.000 + 1A -> 5A 0.70608 + 1B -> 5B 0.70608 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:44:00 2021, MaxMem= 33554432 cpu: 5.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 45 5.196747 + Leave Link 108 at Mon Jan 11 09:44:00 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.750000( 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 Mon Jan 11 09:44:00 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 0.1924280759 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:44:00 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= 1.74D-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 Mon Jan 11 09:44:00 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:44:01 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:44:01 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.957586066168726 + Leave Link 401 at Mon Jan 11 09:44:01 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=8160537. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.913931370800040 + DIIS: error= 4.26D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.913931370800040 IErMin= 1 ErrMin= 4.26D-04 + ErrMax= 4.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-06 BMatP= 5.43D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.379 Goal= None Shift= 0.000 + Gap= 1.379 Goal= None Shift= 0.000 + RMSDP=4.01D-05 MaxDP=9.20D-04 OVMax= 1.53D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.913934432898386 Delta-E= -0.000003062098 Rises=F Damp=F + DIIS: error= 1.41D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.913934432898386 IErMin= 2 ErrMin= 1.41D-05 + ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-08 BMatP= 5.43D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.274D-01 0.103D+01 + Coeff: -0.274D-01 0.103D+01 + Gap= 0.133 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=4.36D-06 MaxDP=9.82D-05 DE=-3.06D-06 OVMax= 9.35D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.913932886514841 Delta-E= 0.000001546384 Rises=F Damp=F + DIIS: error= 2.57D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.913932886514841 IErMin= 1 ErrMin= 2.57D-05 + ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 2.88D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.133 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=4.36D-06 MaxDP=9.82D-05 DE= 1.55D-06 OVMax= 3.74D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.913932892013852 Delta-E= -0.000000005499 Rises=F Damp=F + DIIS: error= 1.44D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.913932892013852 IErMin= 2 ErrMin= 1.44D-06 + ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 2.88D-08 + 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= 0.133 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=3.40D-07 MaxDP=4.36D-06 DE=-5.50D-09 OVMax= 3.64D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.913932892048634 Delta-E= -0.000000000035 Rises=F Damp=F + DIIS: error= 7.65D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.913932892048634 IErMin= 3 ErrMin= 7.65D-08 + ErrMax= 7.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-13 BMatP= 1.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.353D-02-0.805D-01 0.108D+01 + Coeff: 0.353D-02-0.805D-01 0.108D+01 + Gap= 0.133 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=1.29D-08 MaxDP=1.82D-07 DE=-3.48D-11 OVMax= 2.16D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.913932892048719 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.71D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.913932892048719 IErMin= 4 ErrMin= 2.71D-09 + ErrMax= 2.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-16 BMatP= 2.13D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.202D-03 0.466D-02-0.756D-01 0.107D+01 + Coeff: -0.202D-03 0.466D-02-0.756D-01 0.107D+01 + Gap= 0.133 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=3.28D-10 MaxDP=4.59D-09 DE=-8.44D-14 OVMax= 7.10D-09 + + SCF Done: E(UBHandHLYP) = -0.913932892049 A.U. after 6 cycles + NFock= 6 Conv=0.33D-09 -V/T= 2.2381 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.381606616687D-01 PE=-2.149818408960D+00 EE= 3.052967793912D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:44:02 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 0.12384724D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12384724D+02 + + Leave Link 801 at Mon Jan 11 09:44:02 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.544876805059946 + Root 2 : 3.555072095685308 + Root 3 : 10.017813175332720 + Root 4 : 10.791735716532720 + Root 5 : 11.846084323472300 + Root 6 : 12.160678010503550 + Root 7 : 12.456116628639660 + Root 8 : 14.068685392144510 + Root 9 : 14.068685392152360 + Root 10 : 14.491003736106470 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001097235443891 + Root 8 not converged, maximum delta is 0.153884588231223 + Root 9 not converged, maximum delta is 0.153884588231365 + Root 10 not converged, maximum delta is 0.001279225580936 + Excitation Energies [eV] at current iteration: + Root 1 : -2.544904992051257 Change is -0.000028186991310 + Root 2 : 3.555014728717363 Change is -0.000057366967944 + Root 3 : 10.017658231515940 Change is -0.000154943816783 + Root 4 : 10.791546772415350 Change is -0.000188944117374 + Root 5 : 11.845999389675470 Change is -0.000084933796836 + Root 6 : 12.160408506979220 Change is -0.000269503524330 + Root 7 : 12.455555446762370 Change is -0.000561181877286 + Root 8 : 14.068540354595080 Change is -0.000145037549432 + Root 9 : 14.068540354602140 Change is -0.000145037550214 + Root 10 : 14.490509379991660 Change is -0.000494356114809 + Iteration 3 Dimension 48 NMult 40 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 0.534076985466602 + Root 9 not converged, maximum delta is 0.534076985465723 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.544904992051192 Change is 0.000000000000065 + Root 2 : 3.555014728717618 Change is 0.000000000000255 + Root 3 : 10.017658200557830 Change is -0.000000030958116 + Root 4 : 10.791546772415350 Change is 0.000000000000000 + Root 5 : 11.845999379939110 Change is -0.000000009736357 + Root 6 : 12.160408506979180 Change is -0.000000000000041 + Root 7 : 12.455555294056730 Change is -0.000000152705647 + Root 8 : 14.068540243865310 Change is -0.000000110729765 + Root 9 : 14.068540243868750 Change is -0.000000110733390 + Root 10 : 14.490509086593290 Change is -0.000000293398375 + Iteration 4 Dimension 50 NMult 48 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.256478393702033 + Root 9 not converged, maximum delta is 0.256478393700312 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.544904992051111 Change is 0.000000000000080 + Root 2 : 3.555014728717641 Change is 0.000000000000023 + Root 3 : 10.017658200557910 Change is 0.000000000000082 + Root 4 : 10.791546772415400 Change is 0.000000000000054 + Root 5 : 11.845999379938030 Change is -0.000000000001083 + Root 6 : 12.160408506979240 Change is 0.000000000000060 + Root 7 : 12.455555294056730 Change is 0.000000000000006 + Root 8 : 14.068540243832800 Change is -0.000000000032513 + Root 9 : 14.068540243842790 Change is -0.000000000025963 + Root 10 : 14.490509086592890 Change is -0.000000000000396 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.220 Y2= 0.220 X2-Y2-1=-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= 1.433 Y2= 0.433 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.011 Y2= 0.011 X2-Y2-1=-1.11D-15 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.021 Y2= 0.021 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0571 4.2316 0.3686 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.4953 0.2453 0.0731 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2579 0.0665 0.3395 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1779 0.0317 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 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 + 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 -1.3403 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 -0.8462 -0.8462 -0.2581 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.9246 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 0.1577 0.1577 3.0424 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5306 0.5306 0.3537 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0881 0.0881 0.0587 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.5449 eV -487.19 nm f=-0.0000 =2.000 + 1A -> 2A -0.77652 + 1B -> 2B 0.77652 + 1A <- 2A 0.32996 + 1B <- 2B -0.32996 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.00745643371 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 3.5550 eV 348.76 nm f=0.3686 =0.000 + 1A -> 2A 0.84469 + 1B -> 2B 0.84469 + 1A <- 2A -0.46250 + 1B <- 2B -0.46250 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 10.0177 eV 123.77 nm f=0.0000 =2.000 + 1A -> 3A -0.69554 + 1A -> 5A -0.12217 + 1B -> 3B 0.69554 + 1B -> 5B 0.12217 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.7915 eV 114.89 nm f=0.0000 =2.000 + 1A -> 2A -0.10388 + 1A -> 4A 0.70148 + 1B -> 2B 0.10388 + 1B -> 4B -0.70148 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.8460 eV 104.66 nm f=0.0000 =0.000 + 1A -> 3A 0.70615 + 1B -> 3B 0.70615 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.1604 eV 101.96 nm f=0.0731 =0.000 + 1A -> 4A 0.70736 + 1B -> 4B 0.70736 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.4556 eV 99.54 nm f=0.0000 =2.000 + 1A -> 3A -0.12213 + 1A -> 5A 0.69681 + 1B -> 3B 0.12213 + 1B -> 5B -0.69681 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.0685 eV 88.13 nm f=0.0000 =2.000 + 1A -> 6A 0.18503 + 1A -> 7A -0.68251 + 1B -> 6B 0.68251 + 1B -> 7B -0.18504 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.0685 eV 88.13 nm f=0.0000 =2.000 + 1A -> 6A -0.68251 + 1A -> 7A -0.18503 + 1B -> 6B 0.18504 + 1B -> 7B 0.68251 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.4905 eV 85.56 nm f=0.0000 =0.000 + 1A -> 5A 0.70596 + 1B -> 5B 0.70596 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 5.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 46 5.291233 + Leave Link 108 at Mon Jan 11 09:44:09 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 2.800000( 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 Mon Jan 11 09:44:09 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 0.1889918602 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:44:09 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= 1.74D-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 Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.955675013942695 + Leave Link 401 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160537. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.911073852189541 + DIIS: error= 3.97D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.911073852189541 IErMin= 1 ErrMin= 3.97D-04 + ErrMax= 3.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-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=3.90D-05 MaxDP=8.88D-04 OVMax= 1.45D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.911076573380688 Delta-E= -0.000002721191 Rises=F Damp=F + DIIS: error= 1.31D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.911076573380688 IErMin= 2 ErrMin= 1.31D-05 + ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.270D-01 0.103D+01 + Coeff: -0.270D-01 0.103D+01 + Gap= 0.129 Goal= None Shift= 0.000 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=4.18D-06 MaxDP=9.46D-05 DE=-2.72D-06 OVMax= 8.82D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.911072902286495 Delta-E= 0.000003671094 Rises=F Damp=F + DIIS: error= 2.87D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.911072902286495 IErMin= 1 ErrMin= 2.87D-05 + ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 4.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.129 Goal= None Shift= 0.000 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=4.18D-06 MaxDP=9.46D-05 DE= 3.67D-06 OVMax= 3.97D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.911072909325088 Delta-E= -0.000000007039 Rises=F Damp=F + DIIS: error= 1.49D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.911072909325088 IErMin= 2 ErrMin= 1.49D-06 + ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 4.28D-08 + 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= 0.129 Goal= None Shift= 0.000 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=3.61D-07 MaxDP=4.82D-06 DE=-7.04D-09 OVMax= 3.71D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.911072909363970 Delta-E= -0.000000000039 Rises=F Damp=F + DIIS: error= 8.54D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.911072909363970 IErMin= 3 ErrMin= 8.54D-08 + ErrMax= 8.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 1.47D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.320D-02-0.811D-01 0.108D+01 + Coeff: 0.320D-02-0.811D-01 0.108D+01 + Gap= 0.129 Goal= None Shift= 0.000 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=1.47D-08 MaxDP=2.19D-07 DE=-3.89D-11 OVMax= 2.48D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.911072909364077 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.50D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.911072909364077 IErMin= 4 ErrMin= 3.50D-09 + ErrMax= 3.50D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-16 BMatP= 2.80D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.185D-03 0.475D-02-0.776D-01 0.107D+01 + Coeff: -0.185D-03 0.475D-02-0.776D-01 0.107D+01 + Gap= 0.129 Goal= None Shift= 0.000 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=5.76D-10 MaxDP=1.31D-08 DE=-1.07D-13 OVMax= 4.28D-08 + + SCF Done: E(UBHandHLYP) = -0.911072909364 A.U. after 6 cycles + NFock= 6 Conv=0.58D-09 -V/T= 2.2310 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.401045300375D-01 PE=-2.142449397055D+00 EE= 3.022800974429D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:44:11 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 0.12368719D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12368719D+02 + + Leave Link 801 at Mon Jan 11 09:44:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.485991219217410 + Root 2 : 3.450901888435250 + Root 3 : 9.941151719766165 + Root 4 : 10.759342133140890 + Root 5 : 11.796102904648350 + Root 6 : 12.127674058290840 + Root 7 : 12.469307652530510 + Root 8 : 14.101774758236100 + Root 9 : 14.101774758245710 + Root 10 : 14.455008778116780 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001240440796646 + Root 8 not converged, maximum delta is 0.233187854026139 + Root 9 not converged, maximum delta is 0.233187854026750 + Root 10 not converged, maximum delta is 0.001032926919899 + Excitation Energies [eV] at current iteration: + Root 1 : -2.486019571584824 Change is -0.000028352367414 + Root 2 : 3.450845258409321 Change is -0.000056630025929 + Root 3 : 9.941008052181491 Change is -0.000143667584674 + Root 4 : 10.759139240524470 Change is -0.000202892616415 + Root 5 : 11.796011985128840 Change is -0.000090919519510 + Root 6 : 12.127396237208510 Change is -0.000277821082331 + Root 7 : 12.468767197258710 Change is -0.000540455271801 + Root 8 : 14.101646038741840 Change is -0.000128719494262 + Root 9 : 14.101646038749030 Change is -0.000128719496681 + Root 10 : 14.454557886835140 Change is -0.000450891281648 + Iteration 3 Dimension 48 NMult 40 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 0.012367000163224 + Root 9 not converged, maximum delta is 0.012367000163370 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.486019571584559 Change is 0.000000000000264 + Root 2 : 3.450845258409535 Change is 0.000000000000214 + Root 3 : 9.941007999838595 Change is -0.000000052342895 + Root 4 : 10.759139240524520 Change is 0.000000000000047 + Root 5 : 11.796011970128510 Change is -0.000000015000326 + Root 6 : 12.127396237208420 Change is -0.000000000000089 + Root 7 : 12.468767118526510 Change is -0.000000078732200 + Root 8 : 14.101645930435550 Change is -0.000000108306289 + Root 9 : 14.101645930443200 Change is -0.000000108305824 + Root 10 : 14.454557656413590 Change is -0.000000230421551 + Iteration 4 Dimension 50 NMult 48 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.538691627568107 + Root 9 not converged, maximum delta is 0.538691627568200 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.486019571584411 Change is 0.000000000000149 + Root 2 : 3.450845258409654 Change is 0.000000000000119 + Root 3 : 9.941007999838620 Change is 0.000000000000024 + Root 4 : 10.759139240524490 Change is -0.000000000000030 + Root 5 : 11.796011970128710 Change is 0.000000000000196 + Root 6 : 12.127396237208460 Change is 0.000000000000041 + Root 7 : 12.468767118526460 Change is -0.000000000000045 + Root 8 : 14.101645929836470 Change is -0.000000000599078 + Root 9 : 14.101645929841600 Change is -0.000000000601601 + Root 10 : 14.454557656413500 Change is -0.000000000000085 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.241 Y2= 0.241 X2-Y2-1=-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= 1.460 Y2= 0.460 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.011 Y2= 0.011 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= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.021 Y2= 0.021 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-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= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0571 4.2319 0.3578 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5068 0.2569 0.0763 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 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 -0.2497 0.0624 0.3278 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1810 0.0328 0.0490 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 + 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 -1.3212 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 -0.8342 -0.8342 -0.1872 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.9579 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 0.1794 0.1794 3.1029 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5137 0.5137 0.3424 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0918 0.0918 0.0612 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.4860 eV -498.73 nm f=-0.0000 =2.000 + 1A -> 2A -0.78334 + 1B -> 2B 0.78334 + 1A <- 2A 0.34534 + 1B <- 2B -0.34534 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -1.00243245154 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 3.4508 eV 359.29 nm f=0.3578 =0.000 + 1A -> 2A 0.85257 + 1B -> 2B 0.85257 + 1A <- 2A -0.47666 + 1B <- 2B -0.47666 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.9410 eV 124.72 nm f=0.0000 =2.000 + 1A -> 3A -0.69567 + 1A -> 5A -0.12179 + 1B -> 3B 0.69567 + 1B -> 5B 0.12179 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.7591 eV 115.24 nm f=0.0000 =2.000 + 1A -> 2A -0.10322 + 1A -> 4A 0.70168 + 1B -> 2B 0.10322 + 1B -> 4B -0.70168 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.7960 eV 105.11 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 12.1274 eV 102.23 nm f=0.0763 =0.000 + 1A -> 4A 0.70741 + 1B -> 4B 0.70741 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.4688 eV 99.44 nm f=0.0000 =2.000 + 1A -> 3A -0.12159 + 1A -> 5A 0.69687 + 1B -> 3B 0.12159 + 1B -> 5B -0.69687 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.1016 eV 87.92 nm f=0.0000 =2.000 + 1A -> 6A -0.69452 + 1A -> 7A 0.13303 + 1B -> 6B -0.13288 + 1B -> 7B 0.69455 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.1016 eV 87.92 nm f=0.0000 =2.000 + 1A -> 6A -0.13303 + 1A -> 7A -0.69452 + 1B -> 6B 0.69455 + 1B -> 7B 0.13288 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.4546 eV 85.78 nm f=0.0000 =0.000 + 1A -> 5A 0.70586 + 1B -> 5B 0.70586 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:44:16 2021, MaxMem= 33554432 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 47 5.385719 + Leave Link 108 at Mon Jan 11 09:44:16 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 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 Mon Jan 11 09:44:16 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 0.1856762135 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:44:16 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= 1.75D-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 Mon Jan 11 09:44:16 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:44:16 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:44:17 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.953876595793455 + Leave Link 401 at Mon Jan 11 09:44:17 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=8160509. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.908347502961526 + DIIS: error= 3.71D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.908347502961526 IErMin= 1 ErrMin= 3.71D-04 + ErrMax= 3.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 4.18D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.343 Goal= None Shift= 0.000 + Gap= 1.343 Goal= None Shift= 0.000 + RMSDP=3.76D-05 MaxDP=8.56D-04 OVMax= 1.37D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.908349922552907 Delta-E= -0.000002419591 Rises=F Damp=F + DIIS: error= 1.26D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.908349922552907 IErMin= 2 ErrMin= 1.26D-05 + ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 4.18D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.265D-01 0.103D+01 + Coeff: -0.265D-01 0.103D+01 + Gap= 0.125 Goal= None Shift= 0.000 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=9.05D-05 DE=-2.42D-06 OVMax= 8.29D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.908345224116255 Delta-E= 0.000004698437 Rises=F Damp=F + DIIS: error= 3.94D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.908345224116255 IErMin= 1 ErrMin= 3.94D-05 + ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-08 BMatP= 7.00D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.125 Goal= None Shift= 0.000 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=9.05D-05 DE= 4.70D-06 OVMax= 4.16D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.908345233291143 Delta-E= -0.000000009175 Rises=F Damp=F + DIIS: error= 1.53D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.908345233291143 IErMin= 2 ErrMin= 1.53D-06 + ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 7.00D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.435D-01 0.104D+01 + Coeff: -0.435D-01 0.104D+01 + Gap= 0.125 Goal= None Shift= 0.000 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=3.80D-07 MaxDP=5.49D-06 DE=-9.17D-09 OVMax= 5.51D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.908345233324658 Delta-E= -0.000000000034 Rises=F Damp=F + DIIS: error= 7.81D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.908345233324658 IErMin= 3 ErrMin= 7.81D-07 + ErrMax= 7.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.805D-02 0.179D+00 0.830D+00 + Coeff: -0.805D-02 0.179D+00 0.830D+00 + Gap= 0.125 Goal= None Shift= 0.000 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=8.19D-08 MaxDP=1.74D-06 DE=-3.35D-11 OVMax= 1.02D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.908345233280719 Delta-E= 0.000000000044 Rises=F Damp=F + DIIS: error= 1.84D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.908345233324658 IErMin= 3 ErrMin= 7.81D-07 + ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-11 BMatP= 1.17D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.207D-02-0.626D-01 0.739D+00 0.322D+00 + Coeff: 0.207D-02-0.626D-01 0.739D+00 0.322D+00 + Gap= 0.125 Goal= None Shift= 0.000 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=5.69D-08 MaxDP=1.19D-06 DE= 4.39D-11 OVMax= 7.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E=-0.908345233334454 Delta-E= -0.000000000054 Rises=F Damp=F + DIIS: error= 3.34D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.908345233334454 IErMin= 5 ErrMin= 3.34D-09 + ErrMax= 3.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-16 BMatP= 1.17D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-03 0.426D-02-0.616D-01-0.255D-01 0.108D+01 + Coeff: -0.138D-03 0.426D-02-0.616D-01-0.255D-01 0.108D+01 + Gap= 0.125 Goal= None Shift= 0.000 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=5.36D-10 MaxDP=1.10D-08 DE=-5.37D-11 OVMax= 1.30D-08 + + SCF Done: E(UBHandHLYP) = -0.908345233334 A.U. after 7 cycles + NFock= 7 Conv=0.54D-09 -V/T= 2.2240 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.420991874838D-01 PE=-2.135497641009D+00 EE= 2.993770066503D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:44:18 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 0.12352591D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12352591D+02 + + Leave Link 801 at Mon Jan 11 09:44:18 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.427392797311465 + Root 2 : 3.349846730887315 + Root 3 : 9.864267586357645 + Root 4 : 10.728658928570220 + Root 5 : 11.742973573304680 + Root 6 : 12.096920726246470 + Root 7 : 12.499488850485310 + Root 8 : 14.133388746508050 + Root 9 : 14.133388746516020 + Root 10 : 14.440172011045200 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001326883824410 + Root 8 not converged, maximum delta is 0.445673596692469 + Root 9 not converged, maximum delta is 0.445673596693141 + Root 10 not converged, maximum delta is 0.001213200702673 + Excitation Energies [eV] at current iteration: + Root 1 : -2.427413485829795 Change is -0.000020688518331 + Root 2 : 3.349790846721229 Change is -0.000055884166085 + Root 3 : 9.864132747442461 Change is -0.000134838915184 + Root 4 : 10.728437532578310 Change is -0.000221395991911 + Root 5 : 11.742875550609510 Change is -0.000098022695173 + Root 6 : 12.096637253244090 Change is -0.000283473002382 + Root 7 : 12.498960635884810 Change is -0.000528214600503 + Root 8 : 14.133279084276160 Change is -0.000109662231883 + Root 9 : 14.133279084277280 Change is -0.000109662238741 + Root 10 : 14.439746244680030 Change is -0.000425766365176 + Iteration 3 Dimension 48 NMult 40 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 0.407648429970830 + Root 9 not converged, maximum delta is 0.407648429972286 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.427413485829694 Change is 0.000000000000102 + Root 2 : 3.349790846721377 Change is 0.000000000000147 + Root 3 : 9.864132594865875 Change is -0.000000152576585 + Root 4 : 10.728437532578330 Change is 0.000000000000023 + Root 5 : 11.742875534644520 Change is -0.000000015964989 + Root 6 : 12.096637253244120 Change is 0.000000000000033 + Root 7 : 12.498960563446230 Change is -0.000000072438579 + Root 8 : 14.133278926132340 Change is -0.000000158143826 + Root 9 : 14.133278926140180 Change is -0.000000158137095 + Root 10 : 14.439746120277830 Change is -0.000000124402200 + Iteration 4 Dimension 50 NMult 48 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.180422447591189 + Root 9 not converged, maximum delta is 0.180422447591134 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.427413485829711 Change is -0.000000000000017 + Root 2 : 3.349790846721401 Change is 0.000000000000025 + Root 3 : 9.864132594865859 Change is -0.000000000000017 + Root 4 : 10.728437532578290 Change is -0.000000000000039 + Root 5 : 11.742875534644660 Change is 0.000000000000140 + Root 6 : 12.096637253244110 Change is -0.000000000000014 + Root 7 : 12.498960563446210 Change is -0.000000000000020 + Root 8 : 14.133278906257650 Change is -0.000000019874692 + Root 9 : 14.133278906263590 Change is -0.000000019876589 + Root 10 : 14.439746120278440 Change is 0.000000000000616 + 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 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.239566363848539 + Root 9 not converged, maximum delta is 0.239566363848548 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.427413485829609 Change is 0.000000000000102 + Root 2 : 3.349790846721254 Change is -0.000000000000147 + Root 3 : 9.864132594865843 Change is -0.000000000000017 + Root 4 : 10.728437532578260 Change is -0.000000000000030 + Root 5 : 11.742875534644670 Change is 0.000000000000014 + Root 6 : 12.096637253244070 Change is -0.000000000000041 + Root 7 : 12.498960563446150 Change is -0.000000000000060 + Root 8 : 14.133278906171830 Change is -0.000000000085820 + Root 9 : 14.133278906173410 Change is -0.000000000090179 + Root 10 : 14.439746120278460 Change is 0.000000000000012 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.263 Y2= 0.263 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= 1.487 Y2= 0.487 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1= 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= 1.012 Y2= 0.012 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.021 Y2= 0.021 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0566 4.2298 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 -0.5176 0.2679 0.0794 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2416 0.0584 0.3162 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1838 0.0338 0.0507 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.3015 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 -0.8219 -0.8219 -0.1159 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.9901 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 0.1992 0.1992 3.1643 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4970 0.4970 0.3313 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0952 0.0952 0.0634 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.4274 eV -510.77 nm f=-0.0000 =2.000 + 1A -> 2A -0.79038 + 1B -> 2B 0.79038 + 1A <- 2A 0.36068 + 1B <- 2B -0.36068 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.997551041399 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 3.3498 eV 370.13 nm f=0.3471 =0.000 + 1A -> 2A 0.86068 + 1B -> 2B 0.86068 + 1A <- 2A -0.49095 + 1B <- 2B -0.49095 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.8641 eV 125.69 nm f=0.0000 =2.000 + 1A -> 3A -0.69622 + 1A -> 5A -0.11894 + 1B -> 3B 0.69622 + 1B -> 5B 0.11894 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.7284 eV 115.57 nm f=0.0000 =2.000 + 1A -> 2A -0.10262 + 1A -> 4A 0.70187 + 1B -> 2B 0.10262 + 1B -> 4B -0.70187 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.7429 eV 105.58 nm f=0.0000 =0.000 + 1A -> 3A 0.70604 + 1B -> 3B 0.70604 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.0966 eV 102.49 nm f=0.0794 =0.000 + 1A -> 4A 0.70746 + 1B -> 4B 0.70746 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.4990 eV 99.20 nm f=0.0000 =2.000 + 1A -> 3A -0.11861 + 1A -> 5A 0.69735 + 1B -> 3B 0.11861 + 1B -> 5B -0.69735 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.1333 eV 87.72 nm f=0.0000 =2.000 + 1A -> 6A -0.70013 + 1B -> 6B 0.60502 + 1B -> 7B 0.36606 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.1333 eV 87.72 nm f=0.0000 =2.000 + 1A -> 7A -0.70013 + 1B -> 6B -0.36606 + 1B -> 7B 0.60502 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.4397 eV 85.86 nm f=0.0000 =0.000 + 1A -> 5A 0.70579 + 1B -> 5B 0.70579 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 5.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 48 5.480206 + Leave Link 108 at Mon Jan 11 09:44:24 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 2.900000( 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 Mon Jan 11 09:44:24 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 0.1824748995 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.76D-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 Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.952185911140314 + Leave Link 401 at Mon Jan 11 09:44:25 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=8160455. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.905746065842828 + DIIS: error= 3.47D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.905746065842828 IErMin= 1 ErrMin= 3.47D-04 + ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-06 BMatP= 3.66D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.328 Goal= None Shift= 0.000 + Gap= 1.328 Goal= None Shift= 0.000 + RMSDP=3.62D-05 MaxDP=8.22D-04 OVMax= 1.30D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.905748220947110 Delta-E= -0.000002155104 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.905748220947110 IErMin= 2 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 3.66D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.259D-01 0.103D+01 + Coeff: -0.259D-01 0.103D+01 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=3.77D-06 MaxDP=8.59D-05 DE=-2.16D-06 OVMax= 7.78D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.905743877165902 Delta-E= 0.000004343781 Rises=F Damp=F + DIIS: error= 5.86D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.905743877165902 IErMin= 1 ErrMin= 5.86D-05 + ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=3.77D-06 MaxDP=8.59D-05 DE= 4.34D-06 OVMax= 4.38D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.905743889485706 Delta-E= -0.000000012320 Rises=F Damp=F + DIIS: error= 1.97D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.905743889485706 IErMin= 2 ErrMin= 1.97D-06 + ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.343D-01 0.103D+01 + Coeff: -0.343D-01 0.103D+01 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=3.93D-07 MaxDP=5.86D-06 DE=-1.23D-08 OVMax= 4.00D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.905743889530981 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 9.07D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.905743889530981 IErMin= 3 ErrMin= 9.07D-08 + ErrMax= 9.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-13 BMatP= 2.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.227D-02-0.849D-01 0.108D+01 + Coeff: 0.227D-02-0.849D-01 0.108D+01 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=2.04D-08 MaxDP=2.81D-07 DE=-4.53D-11 OVMax= 3.63D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.905743889531191 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.96D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.905743889531191 IErMin= 4 ErrMin= 4.96D-09 + ErrMax= 4.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-16 BMatP= 5.24D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D-03 0.586D-02-0.920D-01 0.109D+01 + Coeff: -0.153D-03 0.586D-02-0.920D-01 0.109D+01 + Gap= 0.122 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=9.32D-10 MaxDP=1.99D-08 DE=-2.10D-13 OVMax= 1.77D-08 + + SCF Done: E(UBHandHLYP) = -0.905743889531 A.U. after 6 cycles + NFock= 6 Conv=0.93D-09 -V/T= 2.2172 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.441333138664D-01 PE=-2.128934993490D+00 EE= 2.965828905786D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:44:26 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 0.12356184D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12356184D+02 + + Leave Link 801 at Mon Jan 11 09:44:26 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.369194658938659 + Root 2 : 3.251789938453151 + Root 3 : 9.788032021603122 + Root 4 : 10.699495281724880 + Root 5 : 11.686855650231490 + Root 6 : 12.068202388499790 + Root 7 : 12.545263873671410 + Root 8 : 14.163351126252630 + Root 9 : 14.163351126254200 + Root 10 : 14.446011559258380 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001360595047921 + Root 8 not converged, maximum delta is 0.465927130085410 + Root 9 not converged, maximum delta is 0.465927130085405 + Root 10 not converged, maximum delta is 0.001236839728024 + Excitation Energies [eV] at current iteration: + Root 1 : -2.369212813195286 Change is -0.000018154256627 + Root 2 : 3.251727405506426 Change is -0.000062532946725 + Root 3 : 9.787904611655756 Change is -0.000127409947365 + Root 4 : 10.699257943645520 Change is -0.000237338079361 + Root 5 : 11.686756406269850 Change is -0.000099243961645 + Root 6 : 12.067907993294790 Change is -0.000294395204995 + Root 7 : 12.544712354237030 Change is -0.000551519434374 + Root 8 : 14.163253784108080 Change is -0.000097342144553 + Root 9 : 14.163253784108420 Change is -0.000097342145788 + Root 10 : 14.445548172277250 Change is -0.000463386981133 + Iteration 3 Dimension 48 NMult 40 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. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.299971317378993 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.299971317378607 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.369212813195356 Change is -0.000000000000069 + Root 2 : 3.251727405506249 Change is -0.000000000000177 + Root 3 : 9.787904445141086 Change is -0.000000166514671 + Root 4 : 10.699257943645550 Change is 0.000000000000038 + Root 5 : 11.686756341979760 Change is -0.000000064290081 + Root 6 : 12.067907993294830 Change is 0.000000000000041 + Root 7 : 12.544712048979640 Change is -0.000000305257394 + Root 8 : 14.163253695456810 Change is -0.000000088651610 + Root 9 : 14.163253695457790 Change is -0.000000088650286 + Root 10 : 14.445547914004160 Change is -0.000000258273080 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.285 Y2= 0.285 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= 1.516 Y2= 0.516 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= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.012 Y2= 0.012 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.021 Y2= 0.021 X2-Y2-1= 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= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0556 4.2255 0.3366 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5277 0.2785 0.0823 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2338 0.0546 0.3048 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1864 0.0347 0.0522 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.2810 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 -0.8097 -0.8097 -0.0465 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.0213 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 0.2167 0.2167 3.2265 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4805 0.4805 0.3203 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0984 0.0984 0.0656 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.3692 eV -523.31 nm f=-0.0000 =2.000 + 1A -> 2A -0.79763 + 1B -> 2B 0.79763 + 1A <- 2A 0.37599 + 1B <- 2B -0.37599 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.992810862139 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 3.2517 eV 381.29 nm f=0.3366 =0.000 + 1A -> 2A 0.86902 + 1B -> 2B 0.86902 + 1A <- 2A -0.50537 + 1B <- 2B -0.50537 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.7879 eV 126.67 nm f=0.0000 =2.000 + 1A -> 3A -0.69710 + 1A -> 5A -0.11407 + 1B -> 3B 0.69710 + 1B -> 5B 0.11407 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.6993 eV 115.88 nm f=0.0000 =2.000 + 1A -> 2A -0.10209 + 1A -> 4A 0.70206 + 1B -> 2B 0.10209 + 1B -> 4B -0.70206 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.6868 eV 106.09 nm f=0.0000 =0.000 + 1A -> 3A 0.70604 + 1B -> 3B 0.70604 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 12.0679 eV 102.74 nm f=0.0823 =0.000 + 1A -> 4A 0.70750 + 1B -> 4B 0.70750 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.5447 eV 98.83 nm f=0.0000 =2.000 + 1A -> 3A -0.11364 + 1A -> 5A 0.69814 + 1B -> 3B 0.11364 + 1B -> 5B -0.69814 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.1633 eV 87.54 nm f=0.0000 =2.000 + 1A -> 6A -0.44096 + 1A -> 7A -0.55280 + 1B -> 6B 0.44096 + 1B -> 7B 0.55280 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.1633 eV 87.54 nm f=0.0000 =2.000 + 1A -> 6A 0.55280 + 1A -> 7A -0.44096 + 1B -> 6B -0.55280 + 1B -> 7B 0.44096 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.4455 eV 85.83 nm f=0.0000 =0.000 + 1A -> 5A 0.70576 + 1B -> 5B 0.70576 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:44:31 2021, MaxMem= 33554432 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 49 5.574692 + Leave Link 108 at Mon Jan 11 09:44:31 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.950000( 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 Mon Jan 11 09:44:31 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 0.1793821046 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:44:31 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.77D-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 Mon Jan 11 09:44:31 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:44:32 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:44:32 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.950597643730979 + Leave Link 401 at Mon Jan 11 09:44:32 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=8160455. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.903263981148142 + DIIS: error= 3.24D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.903263981148142 IErMin= 1 ErrMin= 3.24D-04 + ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 3.22D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.314 Goal= None Shift= 0.000 + Gap= 1.314 Goal= None Shift= 0.000 + RMSDP=3.48D-05 MaxDP=7.87D-04 OVMax= 1.23D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.903265905145326 Delta-E= -0.000001923997 Rises=F Damp=F + DIIS: error= 1.17D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.903265905145326 IErMin= 2 ErrMin= 1.17D-05 + ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 3.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.254D-01 0.103D+01 + Coeff: -0.254D-01 0.103D+01 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=3.55D-06 MaxDP=8.10D-05 DE=-1.92D-06 OVMax= 7.29D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.903263056659125 Delta-E= 0.000002848486 Rises=F Damp=F + DIIS: error= 7.82D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.903263056659125 IErMin= 1 ErrMin= 7.82D-05 + ErrMax= 7.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 2.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=3.55D-06 MaxDP=8.10D-05 DE= 2.85D-06 OVMax= 4.61D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.903263072922794 Delta-E= -0.000000016264 Rises=F Damp=F + DIIS: error= 2.32D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.903263072922794 IErMin= 2 ErrMin= 2.32D-06 + ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 2.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.273D-01 0.103D+01 + Coeff: -0.273D-01 0.103D+01 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=3.91D-07 MaxDP=5.85D-06 DE=-1.63D-08 OVMax= 4.30D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.903263072970102 Delta-E= -0.000000000047 Rises=F Damp=F + DIIS: error= 9.96D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.903263072970102 IErMin= 3 ErrMin= 9.96D-08 + ErrMax= 9.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-13 BMatP= 2.25D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.194D-02-0.876D-01 0.109D+01 + Coeff: 0.194D-02-0.876D-01 0.109D+01 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=2.56D-08 MaxDP=5.71D-07 DE=-4.73D-11 OVMax= 1.30D-06 + + Cycle 6 Pass 1 IDiag 1: + E=-0.903263072969485 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 2.48D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.903263072970102 IErMin= 3 ErrMin= 9.96D-08 + ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 7.34D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.147D-02-0.658D-01 0.791D+00 0.273D+00 + Coeff: 0.147D-02-0.658D-01 0.791D+00 0.273D+00 + Gap= 0.118 Goal= None Shift= 0.000 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=8.96D-09 MaxDP=1.92D-07 DE= 6.16D-13 OVMax= 1.13D-06 + + SCF Done: E(UBHandHLYP) = -0.903263072969 A.U. after 6 cycles + NFock= 6 Conv=0.90D-08 -V/T= 2.2105 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.461965497532D-01 PE=-2.122735006074D+00 EE= 2.938932787449D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:44:33 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 0.12366772D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12366772D+02 + + Leave Link 801 at Mon Jan 11 09:44:33 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.311506159571387 + Root 2 : 3.156594262163163 + Root 3 : 9.713231805997667 + Root 4 : 10.671718720573780 + Root 5 : 11.628169956772040 + Root 6 : 12.041309999493940 + Root 7 : 12.604984416291790 + Root 8 : 14.191510127516180 + Root 9 : 14.191510127517490 + Root 10 : 14.471281301273820 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001059647238572 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001039720531738 + Root 7 not converged, maximum delta is 0.001387299922199 + Root 8 not converged, maximum delta is 0.183954192850839 + Root 9 not converged, maximum delta is 0.183954192850595 + Root 10 not converged, maximum delta is 0.001219946010711 + Excitation Energies [eV] at current iteration: + Root 1 : -2.311523486160623 Change is -0.000017326589235 + Root 2 : 3.156538636387408 Change is -0.000055625775755 + Root 3 : 9.713106297123270 Change is -0.000125508874398 + Root 4 : 10.671465707687210 Change is -0.000253012886570 + Root 5 : 11.628069693560920 Change is -0.000100263211118 + Root 6 : 12.041044924529030 Change is -0.000265074964903 + Root 7 : 12.604438978650110 Change is -0.000545437641687 + Root 8 : 14.191422588771910 Change is -0.000087538744265 + Root 9 : 14.191422588773190 Change is -0.000087538744305 + Root 10 : 14.470858690678180 Change is -0.000422610595642 + Iteration 3 Dimension 52 NMult 40 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 0.214975557949683 + Root 9 not converged, maximum delta is 0.214975557953470 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.311516704115279 Change is 0.000006782045344 + Root 2 : 3.156538624710309 Change is -0.000000011677099 + Root 3 : 9.713106201337073 Change is -0.000000095786197 + Root 4 : 10.671465457004470 Change is -0.000000250682745 + Root 5 : 11.628069646680650 Change is -0.000000046880275 + Root 6 : 12.041044284440640 Change is -0.000000640088396 + Root 7 : 12.604438692830820 Change is -0.000000285819289 + Root 8 : 14.191422505779230 Change is -0.000000082992679 + Root 9 : 14.191422505779790 Change is -0.000000082993398 + Root 10 : 14.470858592047180 Change is -0.000000098631000 + Iteration 4 Dimension 54 NMult 52 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 0.372147225703186 + Root 9 not converged, maximum delta is 0.372147225706508 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.311516704115403 Change is -0.000000000000125 + Root 2 : 3.156538624710231 Change is -0.000000000000078 + Root 3 : 9.713106201337039 Change is -0.000000000000033 + Root 4 : 10.671465457004490 Change is 0.000000000000017 + Root 5 : 11.628069646680980 Change is 0.000000000000332 + Root 6 : 12.041044284440600 Change is -0.000000000000033 + Root 7 : 12.604438692830810 Change is -0.000000000000006 + Root 8 : 14.191422505518690 Change is -0.000000000260540 + Root 9 : 14.191422505522570 Change is -0.000000000257220 + Root 10 : 14.470858592047050 Change is -0.000000000000130 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.309 Y2= 0.309 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= 1.546 Y2= 0.546 X2-Y2-1=-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= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.012 Y2= 0.012 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 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= 1.021 Y2= 0.021 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= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0541 4.2192 0.3263 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5371 0.2885 0.0851 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2260 0.0511 0.2936 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1886 0.0356 0.0536 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.2601 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 -0.7979 -0.7979 0.0188 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.0516 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 0.2315 0.2315 3.2895 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4643 0.4643 0.3095 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1013 0.1013 0.0675 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.3115 eV -536.38 nm f=-0.0000 =2.000 + 1A -> 2A -0.80510 + 1B -> 2B 0.80510 + 1A <- 2A 0.39131 + 1B <- 2B -0.39131 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.988209752490 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 3.1565 eV 392.79 nm f=0.3263 =0.000 + 1A -> 2A 0.87760 + 1B -> 2B 0.87760 + 1A <- 2A -0.51994 + 1B <- 2B -0.51994 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.7131 eV 127.65 nm f=0.0000 =2.000 + 1A -> 3A -0.69817 + 1A -> 5A -0.10771 + 1B -> 3B 0.69817 + 1B -> 5B 0.10771 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.6715 eV 116.18 nm f=0.0000 =2.000 + 1A -> 2A -0.10163 + 1A -> 4A 0.70223 + 1B -> 2B 0.10163 + 1B -> 4B -0.70223 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.6281 eV 106.62 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 12.0410 eV 102.97 nm f=0.0851 =0.000 + 1A -> 4A 0.70754 + 1B -> 4B 0.70754 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.6044 eV 98.37 nm f=0.0000 =2.000 + 1A -> 3A -0.10719 + 1A -> 5A 0.69912 + 1B -> 3B 0.10719 + 1B -> 5B -0.69912 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.1914 eV 87.37 nm f=0.0000 =2.000 + 1A -> 6A -0.70712 + 1B -> 7B 0.70712 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.1914 eV 87.37 nm f=0.0000 =2.000 + 1A -> 7A -0.70712 + 1B -> 6B 0.70712 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.4709 eV 85.68 nm f=0.0000 =0.000 + 1A -> 5A 0.70578 + 1B -> 5B 0.70578 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:44:40 2021, MaxMem= 33554432 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 50 5.669178 + Leave Link 108 at Mon Jan 11 09:44:40 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.000000( 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 Mon Jan 11 09:44:40 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1763924029 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:44:40 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. + Leave Link 302 at Mon Jan 11 09:44:40 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:44:41 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:44:41 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479188 trying DSYEV. + Harris En=-0.949105548220661 + Leave Link 401 at Mon Jan 11 09:44:41 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160401. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.900896272421586 + DIIS: error= 3.00D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.900896272421586 IErMin= 1 ErrMin= 3.00D-04 + ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-06 BMatP= 2.87D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.302 Goal= None Shift= 0.000 + Gap= 1.302 Goal= None Shift= 0.000 + RMSDP=3.33D-05 MaxDP=7.51D-04 OVMax= 1.16D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.900897992951363 Delta-E= -0.000001720530 Rises=F Damp=F + DIIS: error= 1.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.900897992951363 IErMin= 2 ErrMin= 1.13D-05 + ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 2.87D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.250D-01 0.103D+01 + Coeff: -0.250D-01 0.103D+01 + Gap= 0.115 Goal= None Shift= 0.000 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=3.32D-06 MaxDP=7.62D-05 DE=-1.72D-06 OVMax= 6.83D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.900897145908828 Delta-E= 0.000000847043 Rises=F Damp=F + DIIS: error= 9.09D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.900897145908828 IErMin= 1 ErrMin= 9.09D-05 + ErrMax= 9.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 3.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.115 Goal= None Shift= 0.000 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=3.32D-06 MaxDP=7.62D-05 DE= 8.47D-07 OVMax= 4.87D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.900897165490433 Delta-E= -0.000000019582 Rises=F Damp=F + DIIS: error= 2.42D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.900897165490433 IErMin= 2 ErrMin= 2.42D-06 + ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 3.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D-01 0.102D+01 + Coeff: -0.223D-01 0.102D+01 + Gap= 0.115 Goal= None Shift= 0.000 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=4.48D-07 MaxDP=8.77D-06 DE=-1.96D-08 OVMax= 3.31D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.900897164907366 Delta-E= 0.000000000583 Rises=F Damp=F + DIIS: error= 6.60D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.900897165490433 IErMin= 2 ErrMin= 2.42D-06 + ErrMax= 6.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-10 BMatP= 2.94D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.167D-01 0.751D+00 0.266D+00 + Coeff: -0.167D-01 0.751D+00 0.266D+00 + Gap= 0.115 Goal= None Shift= 0.000 + Gap= 0.115 Goal= None Shift= 0.000 + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV. + RMSDP=2.39D-07 MaxDP=5.15D-06 DE= 5.83D-10 OVMax= 3.02D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.900897165571402 Delta-E= -0.000000000664 Rises=F Damp=F + DIIS: error= 1.20D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.900897165571402 IErMin= 4 ErrMin= 1.20D-06 + ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 2.94D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.147D-02-0.758D-01 0.147D+00 0.928D+00 + Coeff: 0.147D-02-0.758D-01 0.147D+00 0.928D+00 + Gap= 0.115 Goal= None Shift= 0.000 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=4.22D-08 MaxDP=1.13D-06 DE=-6.64D-10 OVMax= 4.65D-06 + + Cycle 7 Pass 1 IDiag 1: + E=-0.900897165594129 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 3.41D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.900897165594129 IErMin= 5 ErrMin= 3.41D-09 + ErrMax= 3.41D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-16 BMatP= 2.71D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.766D-04 0.407D-02-0.108D-01-0.655D-01 0.107D+01 + Coeff: -0.766D-04 0.407D-02-0.108D-01-0.655D-01 0.107D+01 + Gap= 0.115 Goal= None Shift= 0.000 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=8.96D-10 MaxDP=2.12D-08 DE=-2.27D-11 OVMax= 1.57D-08 + + SCF Done: E(UBHandHLYP) = -0.900897165594 A.U. after 7 cycles + NFock= 7 Conv=0.90D-09 -V/T= 2.2040 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.482794639594D-01 PE=-2.116872902608D+00 EE= 2.913038701916D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:44:42 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 0.12375849D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12375849D+02 + + Leave Link 801 at Mon Jan 11 09:44:43 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.254411222960013 + Root 2 : 3.064168374773003 + Root 3 : 9.640577855327004 + Root 4 : 10.645242147406690 + Root 5 : 11.567521488707040 + Root 6 : 12.016208221840340 + Root 7 : 12.676977226205770 + Root 8 : 14.217741466536220 + Root 9 : 14.217741466537350 + Root 10 : 14.514448904992760 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001004624397743 + Root 4 not converged, maximum delta is 0.001130441988860 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001106721412614 + Root 7 not converged, maximum delta is 0.001372558723183 + Root 8 not converged, maximum delta is 0.018002186187698 + Root 9 not converged, maximum delta is 0.018002186186834 + Root 10 not converged, maximum delta is 0.001160463030770 + Excitation Energies [eV] at current iteration: + Root 1 : -2.254431254527750 Change is -0.000020031567737 + Root 2 : 3.064115716801681 Change is -0.000052657971323 + Root 3 : 9.640405577039161 Change is -0.000172278287843 + Root 4 : 10.644978466527650 Change is -0.000263680879047 + Root 5 : 11.567420116945710 Change is -0.000101371761337 + Root 6 : 12.015948195370210 Change is -0.000260026470138 + Root 7 : 12.676414793515820 Change is -0.000562432689943 + Root 8 : 14.217672603360570 Change is -0.000068863175652 + Root 9 : 14.217672603361700 Change is -0.000068863175646 + Root 10 : 14.514042145395770 Change is -0.000406759596997 + Iteration 3 Dimension 54 NMult 40 NNew 14 + CISAX will form 14 AO SS matrices at one time. + NMat= 14 NSing= 14 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.284148417816134 + Root 9 not converged, maximum delta is 0.284148417809924 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.254428201999544 Change is 0.000003052528206 + Root 2 : 3.064115710510307 Change is -0.000000006291374 + Root 3 : 9.640405324128420 Change is -0.000000252910741 + Root 4 : 10.644978215758320 Change is -0.000000250769329 + Root 5 : 11.567420042887550 Change is -0.000000074058159 + Root 6 : 12.015947478460160 Change is -0.000000716910043 + Root 7 : 12.676414446605050 Change is -0.000000346910774 + Root 8 : 14.217672497407920 Change is -0.000000105952649 + Root 9 : 14.217672497408660 Change is -0.000000105953039 + Root 10 : 14.514041778455430 Change is -0.000000366940339 + Iteration 4 Dimension 56 NMult 54 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.085622216963347 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.085622216966757 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.254428201999489 Change is 0.000000000000055 + Root 2 : 3.064115710510173 Change is -0.000000000000134 + Root 3 : 9.640405324128350 Change is -0.000000000000069 + Root 4 : 10.644978215758300 Change is -0.000000000000015 + Root 5 : 11.567420042887320 Change is -0.000000000000227 + Root 6 : 12.015947478460140 Change is -0.000000000000027 + Root 7 : 12.676414446605040 Change is -0.000000000000014 + Root 8 : 14.217672497099030 Change is -0.000000000309630 + Root 9 : 14.217672497100770 Change is -0.000000000307143 + Root 10 : 14.514041778455130 Change is -0.000000000000299 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.333 Y2= 0.333 X2-Y2-1= 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= 1.577 Y2= 0.577 X2-Y2-1=-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= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.012 Y2= 0.012 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.022 Y2= 0.022 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-7.77D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-7.77D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0520 4.2107 0.3161 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5459 0.2980 0.0877 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2185 0.0477 0.2826 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1907 0.0364 0.0549 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.2385 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 -0.7868 -0.7868 0.0784 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.0809 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 0.2434 0.2434 3.3534 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4483 0.4483 0.2989 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1041 0.1041 0.0694 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.2544 eV -549.96 nm f=-0.0000 =2.000 + 1A -> 2A -0.81279 + 1B -> 2B 0.81279 + 1A <- 2A 0.40662 + 1B <- 2B -0.40662 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.983745881174 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 3.0641 eV 404.63 nm f=0.3161 =0.000 + 1A -> 2A 0.88642 + 1B -> 2B 0.88642 + 1A <- 2A -0.53465 + 1B <- 2B -0.53465 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.6404 eV 128.61 nm f=0.0000 =2.000 + 1A -> 3A -0.69931 + 1A -> 5A -0.10039 + 1B -> 3B 0.69931 + 1B -> 5B 0.10039 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.6450 eV 116.47 nm f=0.0000 =2.000 + 1A -> 2A -0.10122 + 1A -> 4A 0.70240 + 1B -> 2B 0.10122 + 1B -> 4B -0.70240 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.5674 eV 107.18 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 12.0159 eV 103.18 nm f=0.0877 =0.000 + 1A -> 4A 0.70757 + 1B -> 4B 0.70757 + 1A <- 2A -0.10018 + 1B <- 2B -0.10018 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.6764 eV 97.81 nm f=0.0000 =2.000 + 1A -> 5A 0.70018 + 1B -> 5B -0.70018 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.2177 eV 87.20 nm f=0.0000 =2.000 + 1A -> 6A -0.70241 + 1B -> 6B 0.70241 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.2177 eV 87.20 nm f=0.0000 =2.000 + 1A -> 7A 0.70241 + 1B -> 7B -0.70241 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.5140 eV 85.42 nm f=0.0000 =0.000 + 1A -> 5A 0.70583 + 1B -> 5B 0.70583 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:44:49 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 Mon Jan 11 09:44:49 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 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 Mon Jan 11 09:44:49 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 0.1735007241 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.78D-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 Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.947702967776216 + Leave Link 401 at Mon Jan 11 09:44:49 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=8160401. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.898638290975692 + DIIS: error= 2.77D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.898638290975692 IErMin= 1 ErrMin= 2.77D-04 + ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 2.61D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.291 Goal= None Shift= 0.000 + Gap= 1.291 Goal= None Shift= 0.000 + RMSDP=3.16D-05 MaxDP=7.12D-04 OVMax= 1.10D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.898639828634156 Delta-E= -0.000001537658 Rises=F Damp=F + DIIS: error= 1.10D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.898639828634156 IErMin= 2 ErrMin= 1.10D-05 + ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.61D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.250D-01 0.103D+01 + Coeff: -0.250D-01 0.103D+01 + Gap= 0.112 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.11D-06 MaxDP=7.05D-05 DE=-1.54D-06 OVMax= 6.40D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.898640743277715 Delta-E= -0.000000914644 Rises=F Damp=F + DIIS: error= 1.01D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.898640743277715 IErMin= 1 ErrMin= 1.01D-04 + ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 3.78D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.112 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.11D-06 MaxDP=7.05D-05 DE=-9.15D-07 OVMax= 4.90D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.898640763918539 Delta-E= -0.000000020641 Rises=F Damp=F + DIIS: error= 2.14D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.898640763918539 IErMin= 2 ErrMin= 2.14D-06 + ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 3.78D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-01 0.102D+01 + Coeff: -0.198D-01 0.102D+01 + Gap= 0.112 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.25D-07 MaxDP=5.58D-06 DE=-2.06D-08 OVMax= 5.03D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.898640763971148 Delta-E= -0.000000000053 Rises=F Damp=F + DIIS: error= 8.94D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.898640763971148 IErMin= 3 ErrMin= 8.94D-08 + ErrMax= 8.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-13 BMatP= 2.25D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-02-0.105D+00 0.110D+01 + Coeff: 0.181D-02-0.105D+00 0.110D+01 + Gap= 0.112 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.16D-08 MaxDP=7.28D-07 DE=-5.26D-11 OVMax= 5.60D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.898640763971581 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.24D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.898640763971581 IErMin= 4 ErrMin= 3.24D-09 + ErrMax= 3.24D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-16 BMatP= 8.62D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.742D-04 0.445D-02-0.629D-01 0.106D+01 + Coeff: -0.742D-04 0.445D-02-0.629D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=9.72D-10 MaxDP=2.29D-08 DE=-4.32D-13 OVMax= 1.68D-08 + + SCF Done: E(UBHandHLYP) = -0.898640763972 A.U. after 6 cycles + NFock= 6 Conv=0.97D-09 -V/T= 2.1976 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.503736022850D-01 PE=-2.111325644819D+00 EE= 2.888105544341D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:44:51 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 0.12382974D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12382974D+02 + + Leave Link 801 at Mon Jan 11 09:44:51 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.197997065196772 + Root 2 : 2.974407412973209 + Root 3 : 9.570489850004369 + Root 4 : 10.620035500900460 + Root 5 : 11.505601156561330 + Root 6 : 11.992834147803910 + Root 7 : 12.759293870302290 + Root 8 : 14.242025572313000 + Root 9 : 14.242025572314600 + Root 10 : 14.573390997093130 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001207174843757 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001155401713133 + Root 7 not converged, maximum delta is 0.001451322294662 + Root 8 not converged, maximum delta is 0.017648619143472 + Root 9 not converged, maximum delta is 0.017648619143266 + Root 10 not converged, maximum delta is 0.001053461807570 + Excitation Energies [eV] at current iteration: + Root 1 : -2.198017997965162 Change is -0.000020932768391 + Root 2 : 2.974356171913648 Change is -0.000051241059562 + Root 3 : 9.570345492292534 Change is -0.000144357711834 + Root 4 : 10.619760717552650 Change is -0.000274783347815 + Root 5 : 11.505524030604810 Change is -0.000077125956521 + Root 6 : 11.992575239061180 Change is -0.000258908742726 + Root 7 : 12.758778463960280 Change is -0.000515406342010 + Root 8 : 14.241921380656290 Change is -0.000104191656717 + Root 9 : 14.241921380657880 Change is -0.000104191656717 + Root 10 : 14.573008725224440 Change is -0.000382271868682 + Iteration 3 Dimension 52 NMult 40 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 0.454017504194511 + Root 9 not converged, maximum delta is 0.454017504195673 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.198015240588410 Change is 0.000002757376752 + Root 2 : 2.974356168131421 Change is -0.000000003782226 + Root 3 : 9.570345370930498 Change is -0.000000121362036 + Root 4 : 10.619760457484140 Change is -0.000000260068512 + Root 5 : 11.505523960897310 Change is -0.000000069707505 + Root 6 : 11.992574623814710 Change is -0.000000615246473 + Root 7 : 12.758778273896670 Change is -0.000000190063608 + Root 8 : 14.241921165521680 Change is -0.000000215134611 + Root 9 : 14.241921165521890 Change is -0.000000215135994 + Root 10 : 14.573008451686750 Change is -0.000000273537695 + Iteration 4 Dimension 54 NMult 52 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 0.151370039525943 + Root 9 not converged, maximum delta is 0.151370039527982 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.198015240588335 Change is 0.000000000000075 + Root 2 : 2.974356168131560 Change is 0.000000000000138 + Root 3 : 9.570345370930525 Change is 0.000000000000026 + Root 4 : 10.619760457484250 Change is 0.000000000000116 + Root 5 : 11.505523960898070 Change is 0.000000000000757 + Root 6 : 11.992574623814730 Change is 0.000000000000027 + Root 7 : 12.758778273896610 Change is -0.000000000000065 + Root 8 : 14.241921164580290 Change is -0.000000000941390 + Root 9 : 14.241921164583110 Change is -0.000000000938770 + Root 10 : 14.573008451686740 Change is -0.000000000000006 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.358 Y2= 0.358 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.609 Y2= 0.609 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= 1.003 Y2= 0.003 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.013 Y2= 0.013 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.022 Y2= 0.022 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 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 2.0495 4.2003 0.3061 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5540 0.3069 0.0902 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2111 0.0445 0.2717 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1925 0.0370 0.0560 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 + 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 -1.2165 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 -0.7767 -0.7767 0.1310 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.1093 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.2524 0.2524 3.4184 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4326 0.4326 0.2884 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1066 0.1066 0.0711 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.1980 eV -564.07 nm f=-0.0000 =2.000 + 1A -> 2A -0.82069 + 1B -> 2B 0.82069 + 1A <- 2A 0.42196 + 1B <- 2B -0.42196 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.979416341276 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 2.9744 eV 416.84 nm f=0.3061 =0.000 + 1A -> 2A 0.89548 + 1B -> 2B 0.89548 + 1A <- 2A -0.54950 + 1B <- 2B -0.54950 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.5703 eV 129.55 nm f=0.0000 =2.000 + 1A -> 3A -0.70044 + 1B -> 3B 0.70044 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.6198 eV 116.75 nm f=0.0000 =2.000 + 1A -> 2A -0.10086 + 1A -> 4A 0.70256 + 1B -> 2B 0.10086 + 1B -> 4B -0.70256 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.5055 eV 107.76 nm f=0.0000 =0.000 + 1A -> 3A 0.70629 + 1B -> 3B 0.70629 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.9926 eV 103.38 nm f=0.0902 =0.000 + 1A -> 4A 0.70760 + 1B -> 4B 0.70760 + 1A <- 2A -0.10068 + 1B <- 2B -0.10068 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.7588 eV 97.18 nm f=0.0000 =2.000 + 1A -> 5A 0.70122 + 1B -> 5B -0.70122 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.2419 eV 87.06 nm f=0.0000 =2.000 + 1A -> 6A -0.69714 + 1A -> 7A -0.11842 + 1B -> 6B 0.69714 + 1B -> 7B 0.11842 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.2419 eV 87.06 nm f=0.0000 =2.000 + 1A -> 6A 0.11842 + 1A -> 7A -0.69714 + 1B -> 6B -0.11842 + 1B -> 7B 0.69714 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.5730 eV 85.08 nm f=0.0000 =0.000 + 1A -> 5A 0.70592 + 1B -> 5B 0.70592 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 52 5.858151 + Leave Link 108 at Mon Jan 11 09:44:57 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 3.100000( 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 Mon Jan 11 09:44:57 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 0.1707023254 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. + Leave Link 302 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.946383458381499 + Leave Link 401 at Mon Jan 11 09:44:57 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=8160374. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.896485469605809 + DIIS: error= 2.55D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.896485469605809 IErMin= 1 ErrMin= 2.55D-04 + ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 2.38D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.281 Goal= None Shift= 0.000 + Gap= 1.281 Goal= None Shift= 0.000 + RMSDP=2.95D-05 MaxDP=6.72D-04 OVMax= 1.04D-03 + + Cycle 2 Pass 0 IDiag 1: + E=-0.896486839363538 Delta-E= -0.000001369758 Rises=F Damp=F + DIIS: error= 1.06D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.896486839363538 IErMin= 2 ErrMin= 1.06D-05 + ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-09 BMatP= 2.38D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D-01 0.103D+01 + Coeff: -0.256D-01 0.103D+01 + Gap= 0.109 Goal= None Shift= 0.000 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=2.90D-06 MaxDP=6.53D-05 DE=-1.37D-06 OVMax= 6.00D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.896488682446654 Delta-E= -0.000001843083 Rises=F Damp=F + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.896488682446654 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 3.81D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.109 Goal= None Shift= 0.000 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=2.90D-06 MaxDP=6.53D-05 DE=-1.84D-06 OVMax= 5.24D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.896488701742825 Delta-E= -0.000000019296 Rises=F Damp=F + DIIS: error= 2.24D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.896488701742825 IErMin= 2 ErrMin= 2.24D-06 + ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 3.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-01 0.102D+01 + Coeff: -0.186D-01 0.102D+01 + Gap= 0.109 Goal= None Shift= 0.000 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=3.39D-07 MaxDP=7.70D-06 DE=-1.93D-08 OVMax= 5.64D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.896488701807126 Delta-E= -0.000000000064 Rises=F Damp=F + DIIS: error= 1.15D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.896488701807126 IErMin= 3 ErrMin= 1.15D-07 + ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 2.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-02-0.100D+00 0.110D+01 + Coeff: 0.158D-02-0.100D+00 0.110D+01 + Gap= 0.109 Goal= None Shift= 0.000 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=3.98D-08 MaxDP=1.11D-06 DE=-6.43D-11 OVMax= 1.87D-06 + + Cycle 6 Pass 1 IDiag 1: + E=-0.896488701805618 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 3.71D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.896488701807126 IErMin= 3 ErrMin= 1.15D-07 + ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 1.20D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.125D-02-0.791D-01 0.842D+00 0.236D+00 + Coeff: 0.125D-02-0.791D-01 0.842D+00 0.236D+00 + Gap= 0.109 Goal= None Shift= 0.000 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=1.26D-08 MaxDP=2.75D-07 DE= 1.51D-12 OVMax= 1.59D-06 + + Cycle 7 Pass 1 IDiag 1: + E=-0.896488701807745 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 4.13D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.896488701807745 IErMin= 5 ErrMin= 4.13D-08 + ErrMax= 4.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-14 BMatP= 1.20D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.572D-04 0.379D-02-0.507D-01 0.938D-01 0.953D+00 + Coeff: -0.572D-04 0.379D-02-0.507D-01 0.938D-01 0.953D+00 + Gap= 0.109 Goal= None Shift= 0.000 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=1.45D-09 MaxDP=3.96D-08 DE=-2.13D-12 OVMax= 1.59D-07 + + SCF Done: E(UBHandHLYP) = -0.896488701808 A.U. after 7 cycles + NFock= 7 Conv=0.14D-08 -V/T= 2.1914 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.524713776905D-01 PE=-2.106071815041D+00 EE= 2.864094101915D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:44:59 2021, MaxMem= 33554432 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12387920D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12387920D+02 + + Leave Link 801 at Mon Jan 11 09:44:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.142311651350277 + Root 2 : 2.887213885134848 + Root 3 : 9.503505217624665 + Root 4 : 10.596110164403700 + Root 5 : 11.443249820619450 + Root 6 : 11.971190264188240 + Root 7 : 12.850026995077980 + Root 8 : 14.264196673212880 + Root 9 : 14.264196673215630 + Root 10 : 14.645664867270240 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001389521960423 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001187466350878 + Root 7 not converged, maximum delta is 0.001514168861435 + Root 8 not converged, maximum delta is 0.152119059323650 + Root 9 not converged, maximum delta is 0.152119059323689 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.142341340064822 Change is -0.000029688714545 + Root 2 : 2.887163436861195 Change is -0.000050448273653 + Root 3 : 9.503350639974663 Change is -0.000154577650003 + Root 4 : 10.595812654673520 Change is -0.000297509730181 + Root 5 : 11.443137120156720 Change is -0.000112700462727 + Root 6 : 11.970928800520620 Change is -0.000261463667618 + Root 7 : 12.849546823839720 Change is -0.000480171238259 + Root 8 : 14.264112789569310 Change is -0.000083883643573 + Root 9 : 14.264112789571910 Change is -0.000083883643724 + Root 10 : 14.645316463052570 Change is -0.000348404217663 + Iteration 3 Dimension 50 NMult 40 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.465015440734718 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.465015440734185 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.142337217203935 Change is 0.000004122860887 + Root 2 : 2.887163434372274 Change is -0.000000002488921 + Root 3 : 9.503350508214650 Change is -0.000000131760012 + Root 4 : 10.595812393378380 Change is -0.000000261295137 + Root 5 : 11.443137120157930 Change is 0.000000000001207 + Root 6 : 11.970928236810790 Change is -0.000000563709826 + Root 7 : 12.849546455576000 Change is -0.000000368263722 + Root 8 : 14.264112668252930 Change is -0.000000121318974 + Root 9 : 14.264112668252990 Change is -0.000000121316318 + Root 10 : 14.645316463053780 Change is 0.000000000001205 + Iteration 4 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 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.245435835769917 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.245435835769467 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.142337217204088 Change is -0.000000000000153 + Root 2 : 2.887163434372274 Change is 0.000000000000000 + Root 3 : 9.503350508214711 Change is 0.000000000000060 + Root 4 : 10.595812393378320 Change is -0.000000000000062 + Root 5 : 11.443137120157930 Change is 0.000000000000000 + Root 6 : 11.970928236810840 Change is 0.000000000000048 + Root 7 : 12.849546455576030 Change is 0.000000000000026 + Root 8 : 14.264112638773600 Change is -0.000000029479388 + Root 9 : 14.264112638775510 Change is -0.000000029477425 + Root 10 : 14.645316463053810 Change is 0.000000000000030 + Iteration 5 Dimension 54 NMult 52 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.203947794655504 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.203947794655480 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.142337217204088 Change is 0.000000000000000 + Root 2 : 2.887163434372302 Change is 0.000000000000029 + Root 3 : 9.503350508214597 Change is -0.000000000000113 + Root 4 : 10.595812393378350 Change is 0.000000000000023 + Root 5 : 11.443137120157900 Change is -0.000000000000029 + Root 6 : 11.970928236810830 Change is -0.000000000000014 + Root 7 : 12.849546455576030 Change is 0.000000000000000 + Root 8 : 14.264112638625210 Change is -0.000000000150298 + Root 9 : 14.264112638625500 Change is -0.000000000148105 + Root 10 : 14.645316463053740 Change is -0.000000000000073 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.385 Y2= 0.385 X2-Y2-1= 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= 1.642 Y2= 0.642 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.013 Y2= 0.013 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.022 Y2= 0.022 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.22D-15 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0464 4.1879 0.2962 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5614 0.3152 0.0925 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2038 0.0415 0.2610 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1940 0.0376 0.0571 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.1939 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 -0.7676 -0.7676 0.1761 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.1367 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 0.2585 0.2585 3.4847 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4171 0.4171 0.2781 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1089 0.1089 0.0726 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.1423 eV -578.73 nm f=-0.0000 =2.000 + 1A -> 2A -0.82881 + 1B -> 2B 0.82881 + 1A <- 2A 0.43732 + 1B <- 2B -0.43732 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.975218149314 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 2.8872 eV 429.43 nm f=0.2962 =0.000 + 1A -> 2A 0.90479 + 1B -> 2B 0.90479 + 1A <- 2A -0.56451 + 1B <- 2B -0.56451 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.5034 eV 130.46 nm f=0.0000 =2.000 + 1A -> 3A -0.70148 + 1B -> 3B 0.70148 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.5958 eV 117.01 nm f=0.0000 =2.000 + 1A -> 2A -0.10056 + 1A -> 4A 0.70272 + 1B -> 2B 0.10056 + 1B -> 4B -0.70272 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.4431 eV 108.35 nm f=0.0000 =0.000 + 1A -> 3A 0.70642 + 1B -> 3B 0.70642 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.9709 eV 103.57 nm f=0.0925 =0.000 + 1A -> 4A 0.70763 + 1B -> 4B 0.70763 + 1A <- 2A -0.10120 + 1B <- 2B -0.10120 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 12.8495 eV 96.49 nm f=0.0000 =2.000 + 1A -> 5A 0.70218 + 1B -> 5B -0.70218 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.2641 eV 86.92 nm f=0.0000 =2.000 + 1A -> 6A -0.57480 + 1A -> 7A 0.41186 + 1B -> 6B -0.42553 + 1B -> 7B 0.56475 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.2641 eV 86.92 nm f=0.0000 =2.000 + 1A -> 6A -0.41186 + 1A -> 7A -0.57480 + 1B -> 6B 0.56475 + 1B -> 7B 0.42553 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.6453 eV 84.66 nm f=0.0000 =0.000 + 1A -> 5A 0.70602 + 1B -> 5B 0.70602 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:45:05 2021, MaxMem= 33554432 cpu: 5.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 53 5.952637 + Leave Link 108 at Mon Jan 11 09:45:05 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.150000( 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 Mon Jan 11 09:45:05 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 0.1679927646 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:45:05 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= 1.78D-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 Mon Jan 11 09:45:05 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:45:05 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:45:05 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.945141908081553 + Leave Link 401 at Mon Jan 11 09:45:06 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=8160374. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.894433157954721 + DIIS: error= 2.33D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.894433157954721 IErMin= 1 ErrMin= 2.33D-04 + ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 2.16D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.272 Goal= None Shift= 0.000 + Gap= 1.272 Goal= None Shift= 0.000 + RMSDP=2.73D-05 MaxDP=6.31D-04 OVMax= 9.73D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.894434373205285 Delta-E= -0.000001215251 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.894434373205285 IErMin= 2 ErrMin= 1.02D-05 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-09 BMatP= 2.16D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.269D-01 0.103D+01 + Coeff: -0.269D-01 0.103D+01 + Gap= 0.107 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=2.72D-06 MaxDP=6.04D-05 DE=-1.22D-06 OVMax= 5.63D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.894436038012538 Delta-E= -0.000001664807 Rises=F Damp=F + DIIS: error= 1.06D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.894436038012538 IErMin= 1 ErrMin= 1.06D-04 + ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 3.23D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.107 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=2.72D-06 MaxDP=6.04D-05 DE=-1.66D-06 OVMax= 6.23D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.894436056871524 Delta-E= -0.000000018859 Rises=F Damp=F + DIIS: error= 2.68D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.894436056871524 IErMin= 2 ErrMin= 2.68D-06 + ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-10 BMatP= 3.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.202D-01 0.102D+01 + Coeff: -0.202D-01 0.102D+01 + Gap= 0.107 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=4.68D-07 MaxDP=9.40D-06 DE=-1.89D-08 OVMax= 6.44D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.894436056960431 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 1.42D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.894436056960431 IErMin= 3 ErrMin= 1.42D-07 + ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 2.87D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.141D-02-0.903D-01 0.109D+01 + Coeff: 0.141D-02-0.903D-01 0.109D+01 + Gap= 0.107 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=4.33D-08 MaxDP=9.00D-07 DE=-8.89D-11 OVMax= 6.25D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.894436056961040 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.26D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.894436056961040 IErMin= 4 ErrMin= 1.26D-08 + ErrMax= 1.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-15 BMatP= 1.30D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.401D-04 0.305D-02-0.492D-01 0.105D+01 + Coeff: -0.401D-04 0.305D-02-0.492D-01 0.105D+01 + Gap= 0.107 Goal= None Shift= 0.000 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=2.22D-09 MaxDP=6.00D-08 DE=-6.09D-13 OVMax= 2.48D-07 + + SCF Done: E(UBHandHLYP) = -0.894436056961 A.U. after 6 cycles + NFock= 6 Conv=0.22D-08 -V/T= 2.1854 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.545660002271D-01 PE=-2.101091519369D+00 EE= 2.840966975496D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:45:07 2021, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12390653D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12390653D+02 + + Leave Link 801 at Mon Jan 11 09:45:07 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.087426599667550 + Root 2 : 2.802495772601516 + Root 3 : 9.439867866708532 + Root 4 : 10.573446597796580 + Root 5 : 11.381129957458760 + Root 6 : 11.951301353928950 + Root 7 : 12.947100867917390 + Root 8 : 14.284285306488430 + Root 9 : 14.284285306490380 + Root 10 : 14.728699021884480 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001385522227288 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001193482734826 + Root 7 not converged, maximum delta is 0.001582551338446 + Root 8 not converged, maximum delta is 0.211610274057717 + Root 9 not converged, maximum delta is 0.211610274057660 + Root 10 not converged, maximum delta is 0.001348198179043 + Excitation Energies [eV] at current iteration: + Root 1 : -2.087450050857345 Change is -0.000023451189795 + Root 2 : 2.802445871371193 Change is -0.000049901230323 + Root 3 : 9.439737041967742 Change is -0.000130824740789 + Root 4 : 10.573153235140670 Change is -0.000293362655916 + Root 5 : 11.380993956266310 Change is -0.000136001192450 + Root 6 : 11.951036665913860 Change is -0.000264688015085 + Root 7 : 12.946639586525870 Change is -0.000461281391522 + Root 8 : 14.284214340215900 Change is -0.000070966272535 + Root 9 : 14.284214340217790 Change is -0.000070966272598 + Root 10 : 14.728277708917140 Change is -0.000421312967346 + Iteration 3 Dimension 52 NMult 40 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 0.038963652402952 + Root 9 not converged, maximum delta is 0.038963652402880 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.087446566484075 Change is 0.000003484373270 + Root 2 : 2.802445869497061 Change is -0.000000001874132 + Root 3 : 9.439736959414290 Change is -0.000000082553452 + Root 4 : 10.573152969779860 Change is -0.000000265360806 + Root 5 : 11.380993884229020 Change is -0.000000072037299 + Root 6 : 11.951036474513510 Change is -0.000000191400348 + Root 7 : 12.946638811127450 Change is -0.000000775398418 + Root 8 : 14.284214259560130 Change is -0.000000080655764 + Root 9 : 14.284214259562010 Change is -0.000000080655776 + Root 10 : 14.728277439388510 Change is -0.000000269528625 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.412 Y2= 0.412 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.677 Y2= 0.677 X2-Y2-1=-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= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.013 Y2= 0.013 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.022 Y2= 0.022 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 1.11D-15 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0430 4.1737 0.2866 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5682 0.3229 0.0945 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 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 -0.1967 0.0387 0.2505 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1954 0.0382 0.0579 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 + 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 -1.1710 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 -0.7597 -0.7597 0.2133 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.1629 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 0.2622 0.2622 3.5521 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4019 0.4019 0.2679 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1110 0.1110 0.0740 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.0874 eV -593.95 nm f=-0.0000 =2.000 + 1A -> 2A -0.83715 + 1B -> 2B 0.83715 + 1A <- 2A 0.45274 + 1B <- 2B -0.45274 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.971148310082 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 2.8024 eV 442.41 nm f=0.2866 =0.000 + 1A -> 2A 0.91435 + 1B -> 2B 0.91435 + 1A <- 2A -0.57968 + 1B <- 2B -0.57968 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.4397 eV 131.34 nm f=0.0000 =2.000 + 1A -> 3A -0.70240 + 1B -> 3B 0.70240 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.5732 eV 117.26 nm f=0.0000 =2.000 + 1A -> 2A -0.10030 + 1A -> 4A 0.70286 + 1B -> 2B 0.10030 + 1B -> 4B -0.70286 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.3810 eV 108.94 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 11.9510 eV 103.74 nm f=0.0945 =0.000 + 1A -> 4A 0.70766 + 1B -> 4B 0.70766 + 1A <- 2A -0.10173 + 1B <- 2B -0.10173 + + 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 0.70303 + 1B -> 5B -0.70303 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.2842 eV 86.80 nm f=0.0000 =2.000 + 1A -> 6A -0.11032 + 1A -> 7A 0.69846 + 1B -> 6B -0.69846 + 1B -> 7B 0.11032 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.2842 eV 86.80 nm f=0.0000 =2.000 + 1A -> 6A -0.69846 + 1A -> 7A -0.11032 + 1B -> 6B 0.11032 + 1B -> 7B 0.69846 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.7283 eV 84.18 nm f=0.0000 =0.000 + 1A -> 5A 0.70613 + 1B -> 5B 0.70613 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 4.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 54 6.047124 + Leave Link 108 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.200000( 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 Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1653678777 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. + Leave Link 302 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.943975536123367 + Leave Link 401 at Mon Jan 11 09:45:13 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160320. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.892476563360230 + DIIS: error= 2.14D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.892476563360230 IErMin= 1 ErrMin= 2.14D-04 + ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 1.96D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.264 Goal= None Shift= 0.000 + Gap= 1.264 Goal= None Shift= 0.000 + RMSDP=2.55D-05 MaxDP=5.90D-04 OVMax= 9.12D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.892477639671154 Delta-E= -0.000001076311 Rises=F Damp=F + DIIS: error= 9.83D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.892477639671154 IErMin= 2 ErrMin= 9.83D-06 + ErrMax= 9.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-09 BMatP= 1.96D-06 + 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= 0.104 Goal= None Shift= 0.000 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=2.55D-06 MaxDP=5.64D-05 DE=-1.08D-06 OVMax= 5.30D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.892478118934336 Delta-E= -0.000000479263 Rises=F Damp=F + DIIS: error= 8.72D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.892478118934336 IErMin= 1 ErrMin= 8.72D-05 + ErrMax= 8.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 2.64D-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=2.55D-06 MaxDP=5.64D-05 DE=-4.79D-07 OVMax= 8.05D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.892478142576456 Delta-E= -0.000000023642 Rises=F Damp=F + DIIS: error= 3.47D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.892478142576456 IErMin= 2 ErrMin= 3.47D-06 + ErrMax= 3.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 2.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.252D-01 0.103D+01 + Coeff: -0.252D-01 0.103D+01 + Gap= 0.104 Goal= None Shift= 0.000 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=8.57D-07 MaxDP=2.06D-05 DE=-2.36D-08 OVMax= 6.86D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.892478139681681 Delta-E= 0.000000002895 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.892478142576456 IErMin= 2 ErrMin= 3.47D-06 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-09 BMatP= 6.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.207D-01 0.794D+00 0.227D+00 + Coeff: -0.207D-01 0.794D+00 0.227D+00 + Gap= 0.104 Goal= None Shift= 0.000 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=4.96D-07 MaxDP=1.09D-05 DE= 2.89D-09 OVMax= 6.24D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.892478142829779 Delta-E= -0.000000003148 Rises=F Damp=F + DIIS: error= 1.95D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.892478142829779 IErMin= 4 ErrMin= 1.95D-06 + ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-11 BMatP= 6.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-02-0.612D-01 0.114D+00 0.946D+00 + Coeff: 0.113D-02-0.612D-01 0.114D+00 0.946D+00 + Gap= 0.104 Goal= None Shift= 0.000 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=6.94D-08 MaxDP=1.74D-06 DE=-3.15D-09 OVMax= 7.47D-06 + + Cycle 7 Pass 1 IDiag 1: + E=-0.892478142889350 Delta-E= -0.000000000060 Rises=F Damp=F + DIIS: error= 4.13D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.892478142889350 IErMin= 5 ErrMin= 4.13D-09 + ErrMax= 4.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-15 BMatP= 7.19D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.519D-04 0.347D-02-0.835D-02-0.673D-01 0.107D+01 + Coeff: -0.519D-04 0.347D-02-0.835D-02-0.673D-01 0.107D+01 + Gap= 0.104 Goal= None Shift= 0.000 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=9.82D-10 MaxDP=2.20D-08 DE=-5.96D-11 OVMax= 1.77D-08 + + SCF Done: E(UBHandHLYP) = -0.892478142889 A.U. after 7 cycles + NFock= 7 Conv=0.98D-09 -V/T= 2.1795 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.566513557448D-01 PE=-2.096366199873D+00 EE= 2.818688235542D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:45:14 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 0.12391290D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12391290D+02 + + Leave Link 801 at Mon Jan 11 09:45:14 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.033370391792918 + Root 2 : 2.720172442068185 + Root 3 : 9.379854975797555 + Root 4 : 10.552091182701250 + Root 5 : 11.319905627341500 + Root 6 : 11.933229995285510 + Root 7 : 13.048407487270320 + Root 8 : 14.302263114195070 + Root 9 : 14.302263114197320 + Root 10 : 14.819494637535440 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001366559923792 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001268934993334 + Root 7 not converged, maximum delta is 0.001564850205099 + Root 8 not converged, maximum delta is 0.119163802089941 + Root 9 not converged, maximum delta is 0.119163802089852 + Root 10 not converged, maximum delta is 0.001421962486939 + Excitation Energies [eV] at current iteration: + Root 1 : -2.033390147657700 Change is -0.000019755864781 + Root 2 : 2.720115904121019 Change is -0.000056537947167 + Root 3 : 9.379726986143716 Change is -0.000127989653840 + Root 4 : 10.551804680121260 Change is -0.000286502579996 + Root 5 : 11.319766913834850 Change is -0.000138713506653 + Root 6 : 11.932934787225040 Change is -0.000295208060470 + Root 7 : 13.047927529869560 Change is -0.000479957400754 + Root 8 : 14.302214728723220 Change is -0.000048385471852 + Root 9 : 14.302214728725340 Change is -0.000048385471988 + Root 10 : 14.819079900864300 Change is -0.000414736671142 + Iteration 3 Dimension 52 NMult 40 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 0.343366042400439 + Root 9 not converged, maximum delta is 0.343366042399395 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.033387105056105 Change is 0.000003042601595 + Root 2 : 2.720115900263415 Change is -0.000000003857604 + Root 3 : 9.379726914567724 Change is -0.000000071575991 + Root 4 : 10.551804396614650 Change is -0.000000283506609 + Root 5 : 11.319766822606710 Change is -0.000000091228140 + Root 6 : 11.932934628352910 Change is -0.000000158872126 + Root 7 : 13.047927071787950 Change is -0.000000458081618 + Root 8 : 14.302214617946750 Change is -0.000000110776468 + Root 9 : 14.302214617948450 Change is -0.000000110776888 + Root 10 : 14.819079504193790 Change is -0.000000396670510 + Iteration 4 Dimension 54 NMult 52 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 0.155391713085737 + Root 9 not converged, maximum delta is 0.155391713085453 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.033387105056226 Change is -0.000000000000121 + Root 2 : 2.720115900263203 Change is -0.000000000000212 + Root 3 : 9.379726914567769 Change is 0.000000000000044 + Root 4 : 10.551804396614680 Change is 0.000000000000032 + Root 5 : 11.319766822606910 Change is 0.000000000000204 + Root 6 : 11.932934628352930 Change is 0.000000000000021 + Root 7 : 13.047927071788030 Change is 0.000000000000083 + Root 8 : 14.302214614460370 Change is -0.000000003486376 + Root 9 : 14.302214614463940 Change is -0.000000003484506 + Root 10 : 14.819079504193830 Change is 0.000000000000039 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.441 Y2= 0.441 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= 1.713 Y2= 0.713 X2-Y2-1= 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= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.013 Y2= 0.013 X2-Y2-1= 1.11D-15 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.022 Y2= 0.022 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0390 4.1577 0.2771 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5743 0.3299 0.0964 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1898 0.0360 0.2402 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1964 0.0386 0.0587 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.1476 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 -0.7529 -0.7529 0.2429 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.1879 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 0.2635 0.2635 3.6206 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3870 0.3870 0.2580 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1128 0.1128 0.0752 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -2.0334 eV -609.74 nm f=-0.0000 =2.000 + 1A -> 2A -0.84572 + 1B -> 2B 0.84572 + 1A <- 2A 0.46821 + 1B <- 2B -0.46821 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.967203747272 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 2.7201 eV 455.80 nm f=0.2771 =0.000 + 1A -> 2A 0.92416 + 1B -> 2B 0.92416 + 1A <- 2A -0.59501 + 1B <- 2B -0.59501 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.3797 eV 132.18 nm f=0.0000 =2.000 + 1A -> 3A -0.70319 + 1B -> 3B 0.70319 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.5518 eV 117.50 nm f=0.0000 =2.000 + 1A -> 2A -0.10010 + 1A -> 4A 0.70301 + 1B -> 2B 0.10010 + 1B -> 4B -0.70301 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.3198 eV 109.53 nm f=0.0000 =0.000 + 1A -> 3A 0.70670 + 1B -> 3B 0.70670 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.9329 eV 103.90 nm f=0.0964 =0.000 + 1A -> 2A 0.10010 + 1A -> 4A 0.70768 + 1B -> 2B 0.10010 + 1B -> 4B 0.70768 + 1A <- 2A -0.10226 + 1B <- 2B -0.10226 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.0479 eV 95.02 nm f=0.0000 =2.000 + 1A -> 5A 0.70375 + 1B -> 5B -0.70375 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3022 eV 86.69 nm f=0.0000 =2.000 + 1A -> 6A 0.68552 + 1A -> 7A 0.17345 + 1B -> 6B -0.17033 + 1B -> 7B -0.68630 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3022 eV 86.69 nm f=0.0000 =2.000 + 1A -> 6A 0.17345 + 1A -> 7A -0.68552 + 1B -> 6B 0.68630 + 1B -> 7B -0.17033 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.8191 eV 83.67 nm f=0.0000 =0.000 + 1A -> 5A 0.70625 + 1B -> 5B 0.70625 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 55 6.141610 + Leave Link 108 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.250000( 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 Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1628237565 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. + Leave Link 302 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.942881469099288 + Leave Link 401 at Mon Jan 11 09:45:19 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=8160320. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.890610800090245 + DIIS: error= 1.97D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.890610800090245 IErMin= 1 ErrMin= 1.97D-04 + ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 1.82D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.257 Goal= None Shift= 0.000 + Gap= 1.257 Goal= None Shift= 0.000 + RMSDP=2.46D-05 MaxDP=5.51D-04 OVMax= 8.54D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.890611754848457 Delta-E= -0.000000954758 Rises=F Damp=F + DIIS: error= 9.39D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.890611754848457 IErMin= 2 ErrMin= 9.39D-06 + ErrMax= 9.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-09 BMatP= 1.82D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.298D-01 0.103D+01 + Coeff: -0.298D-01 0.103D+01 + Gap= 0.101 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.41D-06 MaxDP=5.18D-05 DE=-9.55D-07 OVMax= 4.97D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.890610453748493 Delta-E= 0.000001301100 Rises=F Damp=F + DIIS: error= 6.23D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.890610453748493 IErMin= 1 ErrMin= 6.23D-05 + ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 2.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.101 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.41D-06 MaxDP=5.18D-05 DE= 1.30D-06 OVMax= 9.68D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.890610488909000 Delta-E= -0.000000035161 Rises=F Damp=F + DIIS: error= 2.82D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.890610488909000 IErMin= 2 ErrMin= 2.82D-06 + ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-10 BMatP= 2.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.338D-01 0.103D+01 + Coeff: -0.338D-01 0.103D+01 + Gap= 0.101 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=8.52D-07 MaxDP=1.14D-05 DE=-3.52D-08 OVMax= 8.31D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.890610489069528 Delta-E= -0.000000000161 Rises=F Damp=F + DIIS: error= 1.35D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.890610489069528 IErMin= 3 ErrMin= 1.35D-07 + ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 5.36D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.169D-02-0.673D-01 0.107D+01 + Coeff: 0.169D-02-0.673D-01 0.107D+01 + Gap= 0.101 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.27D-08 MaxDP=7.00D-07 DE=-1.61D-10 OVMax= 5.75D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.890610489070106 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 5.23D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.890610489070106 IErMin= 4 ErrMin= 5.23D-09 + ErrMax= 5.23D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-15 BMatP= 1.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.655D-04 0.331D-02-0.722D-01 0.107D+01 + Coeff: -0.655D-04 0.331D-02-0.722D-01 0.107D+01 + Gap= 0.101 Goal= None Shift= 0.000 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.27D-09 MaxDP=2.55D-08 DE=-5.78D-13 OVMax= 2.28D-08 + + SCF Done: E(UBHandHLYP) = -0.890610489070 A.U. after 6 cycles + NFock= 6 Conv=0.13D-08 -V/T= 2.1738 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.587219188006D-01 PE=-2.091878487901D+00 EE= 2.797223235412D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:45:20 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 0.12390066D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12390066D+02 + + Leave Link 801 at Mon Jan 11 09:45:20 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 8 was old state 9 + New state 9 was old state 8 + Excitation Energies [eV] at current iteration: + Root 1 : -1.980181808324580 + Root 2 : 2.640142877014808 + Root 3 : 9.323586479120175 + Root 4 : 10.532094741527260 + Root 5 : 11.260178062031120 + Root 6 : 11.916968811338960 + Root 7 : 13.151775336909440 + Root 8 : 14.318181402836760 + Root 9 : 14.318181402838960 + Root 10 : 14.915318261715680 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001340867812695 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001206370863488 + Root 7 not converged, maximum delta is 0.001500428898878 + Root 8 not converged, maximum delta is 0.200547090954849 + Root 9 not converged, maximum delta is 0.200547090954517 + Root 10 not converged, maximum delta is 0.001472523614755 + Excitation Energies [eV] at current iteration: + Root 1 : -1.980198774957626 Change is -0.000016966633046 + Root 2 : 2.640090490847771 Change is -0.000052386167037 + Root 3 : 9.323461170845384 Change is -0.000125308274791 + Root 4 : 10.531792940220440 Change is -0.000301801306816 + Root 5 : 11.260039637789620 Change is -0.000138424241498 + Root 6 : 11.916665645026650 Change is -0.000303166312315 + Root 7 : 13.151305170249790 Change is -0.000470166659644 + Root 8 : 14.318123526162680 Change is -0.000057876674077 + Root 9 : 14.318123526164560 Change is -0.000057876674407 + Root 10 : 14.914912389324020 Change is -0.000405872391655 + Iteration 3 Dimension 52 NMult 40 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 0.141859806529442 + Root 9 not converged, maximum delta is 0.141859806530850 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.980196281606399 Change is 0.000002493351227 + Root 2 : 2.640090489060815 Change is -0.000000001786956 + Root 3 : 9.323461119887767 Change is -0.000000050957616 + Root 4 : 10.531792612345760 Change is -0.000000327874685 + Root 5 : 11.260039540265440 Change is -0.000000097524176 + Root 6 : 11.916665492233970 Change is -0.000000152792679 + Root 7 : 13.151304552892870 Change is -0.000000617356928 + Root 8 : 14.318123431665500 Change is -0.000000094497182 + Root 9 : 14.318123431666700 Change is -0.000000094497858 + Root 10 : 14.914911956460030 Change is -0.000000432863992 + Iteration 4 Dimension 54 NMult 52 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 0.081507657966777 + Root 9 not converged, maximum delta is 0.081507657967359 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.980196281606378 Change is 0.000000000000021 + Root 2 : 2.640090489060472 Change is -0.000000000000343 + Root 3 : 9.323461119887783 Change is 0.000000000000017 + Root 4 : 10.531792612345780 Change is 0.000000000000017 + Root 5 : 11.260039540265750 Change is 0.000000000000307 + Root 6 : 11.916665492234020 Change is 0.000000000000048 + Root 7 : 13.151304552892820 Change is -0.000000000000050 + Root 8 : 14.318123430737760 Change is -0.000000000927741 + Root 9 : 14.318123430740390 Change is -0.000000000926312 + Root 10 : 14.914911956460240 Change is 0.000000000000205 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.470 Y2= 0.470 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= 1.750 Y2= 0.750 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-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= 1.014 Y2= 0.014 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.023 Y2= 0.023 X2-Y2-1=-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= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0347 4.1399 0.2678 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5797 0.3361 0.0981 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1830 0.0335 0.2301 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1973 0.0389 0.0592 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.1239 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 -0.7472 -0.7472 0.2653 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2115 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 0.2629 0.2629 3.6901 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3723 0.3723 0.2482 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1144 0.1144 0.0762 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.9802 eV -626.12 nm f=-0.0000 =2.000 + 1A -> 2A -0.85452 + 1B -> 2B 0.85452 + 1A <- 2A 0.48375 + 1B <- 2B -0.48375 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.963381366573 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 2.6401 eV 469.62 nm f=0.2678 =0.000 + 1A -> 2A 0.93423 + 1B -> 2B 0.93423 + 1A <- 2A -0.61051 + 1B <- 2B -0.61051 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.3235 eV 132.98 nm f=0.0000 =2.000 + 1A -> 3A -0.70385 + 1B -> 3B 0.70385 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.5318 eV 117.72 nm f=0.0000 =2.000 + 1A -> 4A 0.70315 + 1B -> 4B -0.70315 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.2600 eV 110.11 nm f=0.0000 =0.000 + 1A -> 3A 0.70683 + 1B -> 3B 0.70683 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.9167 eV 104.04 nm f=0.0981 =0.000 + 1A -> 2A 0.10046 + 1A -> 4A 0.70770 + 1B -> 2B 0.10046 + 1B -> 4B 0.70770 + 1A <- 2A -0.10281 + 1B <- 2B -0.10281 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.1513 eV 94.28 nm f=0.0000 =2.000 + 1A -> 5A 0.70436 + 1B -> 5B -0.70436 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3181 eV 86.59 nm f=0.0000 =2.000 + 1A -> 6A -0.29792 + 1A -> 7A 0.64129 + 1B -> 6B -0.64129 + 1B -> 7B 0.29792 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3181 eV 86.59 nm f=0.0000 =2.000 + 1A -> 6A 0.64129 + 1A -> 7A 0.29792 + 1B -> 6B -0.29792 + 1B -> 7B -0.64129 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.9149 eV 83.13 nm f=0.0000 =0.000 + 1A -> 5A 0.70636 + 1B -> 5B 0.70636 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:45:26 2021, MaxMem= 33554432 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 56 6.236096 + Leave Link 108 at Mon Jan 11 09:45:26 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.300000( 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 Mon Jan 11 09:45:26 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 0.1603567299 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:45:26 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= 1.78D-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 Mon Jan 11 09:45:27 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:45:27 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:45:27 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.941855559913830 + Leave Link 401 at Mon Jan 11 09:45:27 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=8160293. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.888831020059664 + DIIS: error= 1.82D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.888831020059664 IErMin= 1 ErrMin= 1.82D-04 + ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 1.73D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.251 Goal= None Shift= 0.000 + Gap= 1.251 Goal= None Shift= 0.000 + RMSDP=2.43D-05 MaxDP=5.16D-04 OVMax= 8.01D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.888831868622581 Delta-E= -0.000000848563 Rises=F Damp=F + DIIS: error= 8.92D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.888831868622581 IErMin= 2 ErrMin= 8.92D-06 + ErrMax= 8.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-09 BMatP= 1.73D-06 + 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= 0.099 Goal= None Shift= 0.000 + Gap= 0.099 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=4.82D-05 DE=-8.49D-07 OVMax= 4.67D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.888828769879284 Delta-E= 0.000003098743 Rises=F Damp=F + DIIS: error= 9.92D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.888828769879284 IErMin= 1 ErrMin= 9.92D-05 + ErrMax= 9.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 3.27D-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=2.28D-06 MaxDP=4.82D-05 DE= 3.10D-06 OVMax= 1.10D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.888828817940477 Delta-E= -0.000000048061 Rises=F Damp=F + DIIS: error= 2.64D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.888828817940477 IErMin= 2 ErrMin= 2.64D-06 + ErrMax= 2.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-10 BMatP= 3.27D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-01 0.104D+01 + Coeff: -0.354D-01 0.104D+01 + Gap= 0.099 Goal= None Shift= 0.000 + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV. + Gap= 0.099 Goal= None Shift= 0.000 + RMSDP=9.68D-07 MaxDP=1.25D-05 DE=-4.81D-08 OVMax= 8.89D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.888828818120499 Delta-E= -0.000000000180 Rises=F Damp=F + DIIS: error= 3.50D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.888828818120499 IErMin= 3 ErrMin= 3.50D-07 + ErrMax= 3.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 6.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-02-0.531D-01 0.105D+01 + Coeff: 0.145D-02-0.531D-01 0.105D+01 + Gap= 0.099 Goal= None Shift= 0.000 + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV. + Gap= 0.099 Goal= None Shift= 0.000 + RMSDP=7.15D-08 MaxDP=1.68D-06 DE=-1.80D-10 OVMax= 7.45D-06 + + Cycle 6 Pass 1 IDiag 1: + E=-0.888828818083199 Delta-E= 0.000000000037 Rises=F Damp=F + DIIS: error= 1.60D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.888828818120499 IErMin= 3 ErrMin= 3.50D-07 + ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-11 BMatP= 3.62D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D-02-0.543D-01 0.858D+00 0.194D+00 + Coeff: 0.156D-02-0.543D-01 0.858D+00 0.194D+00 + Gap= 0.099 Goal= None Shift= 0.000 + Gap= 0.099 Goal= None Shift= 0.000 + RMSDP=4.93D-08 MaxDP=1.10D-06 DE= 3.73D-11 OVMax= 6.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E=-0.888828818122946 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 2.68D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.888828818122946 IErMin= 5 ErrMin= 2.68D-08 + ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-14 BMatP= 3.62D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.679D-04 0.272D-02-0.587D-01 0.461D-02 0.105D+01 + Coeff: -0.679D-04 0.272D-02-0.587D-01 0.461D-02 0.105D+01 + Gap= 0.099 Goal= None Shift= 0.000 + Gap= 0.099 Goal= None Shift= 0.000 + RMSDP=1.31D-09 MaxDP=3.17D-08 DE=-3.97D-11 OVMax= 1.03D-07 + + SCF Done: E(UBHandHLYP) = -0.888828818123 A.U. after 7 cycles + NFock= 7 Conv=0.13D-08 -V/T= 2.1683 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.607726996308D-01 PE=-2.087612079120D+00 EE= 2.776538314900D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:45:29 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 0.12387283D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.99068674D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12387283D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.99068674D-01 + + Leave Link 801 at Mon Jan 11 09:45:29 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.927889678802261 + Root 2 : 2.562341805058870 + Root 3 : 9.271130758403343 + Root 4 : 10.513415078303950 + Root 5 : 11.202430145458860 + Root 6 : 11.902597434086970 + Root 7 : 13.255216274785710 + Root 8 : 14.332025579832280 + Root 9 : 14.332025579833390 + Root 10 : 15.013492343689790 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001371140734928 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001122043594565 + Root 7 not converged, maximum delta is 0.001334695461287 + Root 8 not converged, maximum delta is 0.301277363097632 + Root 9 not converged, maximum delta is 0.301277363097592 + Root 10 not converged, maximum delta is 0.001472290803185 + Excitation Energies [eV] at current iteration: + Root 1 : -1.927904275955387 Change is -0.000014597153126 + Root 2 : 2.562291760280468 Change is -0.000050044778402 + Root 3 : 9.271010613523689 Change is -0.000120144879655 + Root 4 : 10.513151430534460 Change is -0.000263647769492 + Root 5 : 11.202294661098420 Change is -0.000135484360441 + Root 6 : 11.902284687143580 Change is -0.000312746943394 + Root 7 : 13.254770010881430 Change is -0.000446263904280 + Root 8 : 14.331972702831140 Change is -0.000052877001147 + Root 9 : 14.331972702831860 Change is -0.000052877001530 + Root 10 : 15.013098060146630 Change is -0.000394283543165 + Iteration 3 Dimension 52 NMult 40 NNew 12 + CISAX will form 12 AO SS matrices at one time. + NMat= 12 NSing= 12 JSym2X= 0. + DSYEVD-2 returned Info= 105 IAlg= 4 N= 52 NDim= 52 NE2= 467052 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.399320447887953 + Root 9 not converged, maximum delta is 0.399320447887225 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.927901667723562 Change is 0.000002608231825 + Root 2 : 2.562291757948537 Change is -0.000000002331931 + Root 3 : 9.271010566207694 Change is -0.000000047315994 + Root 4 : 10.513150909914140 Change is -0.000000520620322 + Root 5 : 11.202294562072170 Change is -0.000000099026254 + Root 6 : 11.902284530363010 Change is -0.000000156780572 + Root 7 : 13.254767288895820 Change is -0.000002721985612 + Root 8 : 14.331972595873610 Change is -0.000000106957523 + Root 9 : 14.331972595874620 Change is -0.000000106957236 + Root 10 : 15.013097620985520 Change is -0.000000439161111 + Iteration 4 Dimension 54 NMult 52 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + DSYEVD-2 returned Info= 109 IAlg= 4 N= 54 NDim= 54 NE2= 449754 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. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.272279474499402 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.272279474499466 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.927901667723839 Change is -0.000000000000277 + Root 2 : 2.562291757949403 Change is 0.000000000000866 + Root 3 : 9.271010566207687 Change is -0.000000000000008 + Root 4 : 10.513150909914100 Change is -0.000000000000039 + Root 5 : 11.202294562072820 Change is 0.000000000000653 + Root 6 : 11.902284530362960 Change is -0.000000000000048 + Root 7 : 13.254767288895790 Change is -0.000000000000026 + Root 8 : 14.331972566928080 Change is -0.000000028946544 + Root 9 : 14.331972566930490 Change is -0.000000028943121 + Root 10 : 15.013097620986210 Change is 0.000000000000695 + Iteration 5 Dimension 56 NMult 54 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 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. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.489473117145806 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.489473117145820 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.927901667723647 Change is 0.000000000000192 + Root 2 : 2.562291757948216 Change is -0.000000000001187 + Root 3 : 9.271010566207721 Change is 0.000000000000035 + Root 4 : 10.513150909914220 Change is 0.000000000000118 + Root 5 : 11.202294562072870 Change is 0.000000000000051 + Root 6 : 11.902284530363000 Change is 0.000000000000042 + Root 7 : 13.254767288895790 Change is 0.000000000000000 + Root 8 : 14.331972566775540 Change is -0.000000000154951 + Root 9 : 14.331972566777160 Change is -0.000000000150921 + Root 10 : 15.013097620986200 Change is -0.000000000000006 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.501 Y2= 0.501 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.789 Y2= 0.789 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-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= 1.014 Y2= 0.014 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.023 Y2= 0.023 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-7.77D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0299 4.1203 0.2587 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5843 0.3415 0.0996 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1764 0.0311 0.2202 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1978 0.0391 0.0596 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.0999 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 -0.7425 -0.7425 0.2811 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2336 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 0.2607 0.2607 3.7603 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3580 0.3580 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 -0.1156 0.1156 0.0771 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.9279 eV -643.10 nm f=-0.0000 =2.000 + 1A -> 2A -0.86356 + 1B -> 2B 0.86356 + 1A <- 2A 0.49937 + 1B <- 2B -0.49937 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.959677903844 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 2.5623 eV 483.88 nm f=0.2587 =0.000 + 1A -> 2A 0.94456 + 1B -> 2B 0.94456 + 1A <- 2A -0.62619 + 1B <- 2B -0.62619 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.2710 eV 133.73 nm f=0.0000 =2.000 + 1A -> 3A -0.70440 + 1B -> 3B 0.70440 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.5132 eV 117.93 nm f=0.0000 =2.000 + 1A -> 4A 0.70328 + 1B -> 4B -0.70328 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.2023 eV 110.68 nm f=0.0000 =0.000 + 1A -> 3A 0.70696 + 1B -> 3B 0.70696 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.9023 eV 104.17 nm f=0.0996 =0.000 + 1A -> 2A 0.10085 + 1A -> 4A 0.70771 + 1B -> 2B 0.10085 + 1B -> 4B 0.70771 + 1A <- 2A -0.10337 + 1B <- 2B -0.10337 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.2548 eV 93.54 nm f=0.0000 =2.000 + 1A -> 5A 0.70486 + 1B -> 5B -0.70486 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3320 eV 86.51 nm f=0.0000 =2.000 + 1A -> 6A -0.30689 + 1A -> 7A 0.63705 + 1B -> 6B 0.57290 + 1B -> 7B -0.41448 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3320 eV 86.51 nm f=0.0000 =2.000 + 1A -> 6A 0.63705 + 1A -> 7A 0.30689 + 1B -> 6B -0.41448 + 1B -> 7B -0.57290 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.0131 eV 82.58 nm f=0.0000 =0.000 + 1A -> 5A 0.70646 + 1B -> 5B 0.70646 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 57 6.330583 + Leave Link 108 at Mon Jan 11 09:45:36 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 3.350000( 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 Mon Jan 11 09:45:36 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 0.1579633458 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:45:36 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 Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.940892706918375 + Leave Link 401 at Mon Jan 11 09:45:37 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=8160265. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.887132568760755 + DIIS: error= 1.69D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.887132568760755 IErMin= 1 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 1.62D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.246 Goal= None Shift= 0.000 + Gap= 1.246 Goal= None Shift= 0.000 + RMSDP=2.36D-05 MaxDP=4.86D-04 OVMax= 7.53D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.887133321925176 Delta-E= -0.000000753164 Rises=F Damp=F + DIIS: error= 8.43D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.887133321925176 IErMin= 2 ErrMin= 8.43D-06 + ErrMax= 8.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-09 BMatP= 1.62D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.296D-01 0.103D+01 + Coeff: -0.296D-01 0.103D+01 + Gap= 0.097 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=2.15D-06 MaxDP=4.51D-05 DE=-7.53D-07 OVMax= 4.40D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.887128973106165 Delta-E= 0.000004348819 Rises=F Damp=F + DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.887128973106165 IErMin= 1 ErrMin= 1.19D-04 + ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 3.92D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.097 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=2.15D-06 MaxDP=4.51D-05 DE= 4.35D-06 OVMax= 1.14D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.887129028478859 Delta-E= -0.000000055373 Rises=F Damp=F + DIIS: error= 2.95D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.887129028478859 IErMin= 2 ErrMin= 2.95D-06 + ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-10 BMatP= 3.92D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.336D-01 0.103D+01 + Coeff: -0.336D-01 0.103D+01 + Gap= 0.097 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=9.89D-07 MaxDP=1.32D-05 DE=-5.54D-08 OVMax= 8.57D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.887129028657945 Delta-E= -0.000000000179 Rises=F Damp=F + DIIS: error= 1.29D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.887129028657945 IErMin= 3 ErrMin= 1.29D-07 + ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 6.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.187D-02-0.666D-01 0.106D+01 + Coeff: 0.187D-02-0.666D-01 0.106D+01 + Gap= 0.097 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=3.93D-08 MaxDP=5.49D-07 DE=-1.79D-10 OVMax= 5.47D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.887129028658471 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.69D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.887129028658471 IErMin= 4 ErrMin= 6.69D-09 + ErrMax= 6.69D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-15 BMatP= 1.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.936D-04 0.365D-02-0.746D-01 0.107D+01 + Coeff: -0.936D-04 0.365D-02-0.746D-01 0.107D+01 + Gap= 0.097 Goal= None Shift= 0.000 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=1.47D-09 MaxDP=3.29D-08 DE=-5.26D-13 OVMax= 1.11D-07 + + SCF Done: E(UBHandHLYP) = -0.887129028658 A.U. after 6 cycles + NFock= 6 Conv=0.15D-08 -V/T= 2.1630 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.627992236287D-01 PE=-2.083551676471D+00 EE= 2.756600783361D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:45:38 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12383281D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.96756454D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12383281D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.96756454D-01 + + Leave Link 801 at Mon Jan 11 09:45:38 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.876515320962933 + Root 2 : 2.486697406478304 + Root 3 : 9.222504782514967 + Root 4 : 10.496157767914710 + Root 5 : 11.147011074543070 + Root 6 : 11.890091711156010 + Root 7 : 13.356937913316690 + Root 8 : 14.343862706418120 + Root 9 : 14.343862706420580 + Root 10 : 15.111576888284720 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001229476210773 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001010923127461 + Root 7 not converged, maximum delta is 0.001359164448859 + Root 8 not converged, maximum delta is 0.247731582018936 + Root 9 not converged, maximum delta is 0.247731582018907 + Root 10 not converged, maximum delta is 0.001382135323486 + Excitation Energies [eV] at current iteration: + Root 1 : -1.876530718444980 Change is -0.000015397482048 + Root 2 : 2.486646708489606 Change is -0.000050697988697 + Root 3 : 9.222388698195672 Change is -0.000116084319294 + Root 4 : 10.495914165173270 Change is -0.000243602741438 + Root 5 : 11.146912767750800 Change is -0.000098306792272 + Root 6 : 11.889853898519360 Change is -0.000237812636652 + Root 7 : 13.356492761040480 Change is -0.000445152276213 + Root 8 : 14.343816647679900 Change is -0.000046058738220 + Root 9 : 14.343816647682150 Change is -0.000046058738431 + Root 10 : 15.111209878824160 Change is -0.000367009460563 + Iteration 3 Dimension 52 NMult 40 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 0.227329541758614 + Root 9 not converged, maximum delta is 0.227329541758475 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.876526807443687 Change is 0.000003911001293 + Root 2 : 2.486646706138508 Change is -0.000000002351099 + Root 3 : 9.222388643216881 Change is -0.000000054978791 + Root 4 : 10.495913833686660 Change is -0.000000331486606 + Root 5 : 11.146912744199220 Change is -0.000000023551577 + Root 6 : 11.889853731980200 Change is -0.000000166539160 + Root 7 : 13.356492651562130 Change is -0.000000109478353 + Root 8 : 14.343816538028010 Change is -0.000000109651886 + Root 9 : 14.343816538028190 Change is -0.000000109653956 + Root 10 : 15.111209443868460 Change is -0.000000434955699 + Iteration 4 Dimension 54 NMult 52 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 0.152304416148891 + Root 9 not converged, maximum delta is 0.152304416149578 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.876526807443490 Change is 0.000000000000197 + Root 2 : 2.486646706138805 Change is 0.000000000000298 + Root 3 : 9.222388643216792 Change is -0.000000000000089 + Root 4 : 10.495913833686680 Change is 0.000000000000015 + Root 5 : 11.146912744198520 Change is -0.000000000000708 + Root 6 : 11.889853731980270 Change is 0.000000000000063 + Root 7 : 13.356492651562160 Change is 0.000000000000036 + Root 8 : 14.343816537604920 Change is -0.000000000423089 + Root 9 : 14.343816537607670 Change is -0.000000000420521 + Root 10 : 15.111209443868260 Change is -0.000000000000205 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.533 Y2= 0.533 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 1.829 Y2= 0.829 X2-Y2-1= 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= 1.003 Y2= 0.003 X2-Y2-1=-1.22D-15 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.014 Y2= 0.014 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-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= 1.023 Y2= 0.023 X2-Y2-1=-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= 1.001 Y2= 0.001 X2-Y2-1=-7.77D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0246 4.0991 0.2497 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5881 0.3459 0.1008 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1699 0.0289 0.2106 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1981 0.0392 0.0599 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 + 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 -1.0755 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 -0.7387 -0.7387 0.2909 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2539 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 0.2572 0.2572 3.8309 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3440 0.3440 0.2293 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1165 0.1165 0.0777 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.8765 eV -660.71 nm f=-0.0000 =2.000 + 1A -> 2A -0.87282 + 1B -> 2B 0.87282 + 1A <- 2A 0.51509 + 1B <- 2B -0.51509 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.956090122922 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 2.4866 eV 498.60 nm f=0.2497 =0.000 + 1A -> 2A 0.95515 + 1B -> 2B 0.95515 + 1A <- 2A -0.64204 + 1B <- 2B -0.64204 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.2224 eV 134.44 nm f=0.0000 =2.000 + 1A -> 3A -0.70484 + 1B -> 3B 0.70484 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.4959 eV 118.13 nm f=0.0000 =2.000 + 1A -> 4A 0.70341 + 1B -> 4B -0.70341 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.1469 eV 111.23 nm f=0.0000 =0.000 + 1A -> 3A 0.70706 + 1B -> 3B 0.70706 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.8899 eV 104.28 nm f=0.1008 =0.000 + 1A -> 2A 0.10128 + 1A -> 4A 0.70773 + 1B -> 2B 0.10128 + 1B -> 4B 0.70773 + 1A <- 2A -0.10395 + 1B <- 2B -0.10395 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.3565 eV 92.83 nm f=0.0000 =2.000 + 1A -> 5A 0.70526 + 1B -> 5B -0.70526 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3438 eV 86.44 nm f=0.0000 =2.000 + 1A -> 6A -0.22566 + 1A -> 7A 0.67014 + 1B -> 6B 0.19599 + 1B -> 7B -0.67941 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3438 eV 86.44 nm f=0.0000 =2.000 + 1A -> 6A 0.67014 + 1A -> 7A 0.22566 + 1B -> 6B -0.67941 + 1B -> 7B -0.19599 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.1112 eV 82.05 nm f=0.0000 =0.000 + 1A -> 5A 0.70655 + 1B -> 5B 0.70655 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:45:43 2021, MaxMem= 33554432 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 58 6.425069 + Leave Link 108 at Mon Jan 11 09:45:44 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 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 Mon Jan 11 09:45:44 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 0.1556403555 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:45:44 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 Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.939988145481314 + Leave Link 401 at Mon Jan 11 09:45:44 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=8160183. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.885511124371371 + DIIS: error= 1.57D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.885511124371371 IErMin= 1 ErrMin= 1.57D-04 + ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 1.46D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.241 Goal= None Shift= 0.000 + Gap= 1.241 Goal= None Shift= 0.000 + RMSDP=2.21D-05 MaxDP=4.60D-04 OVMax= 7.09D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.885511790048647 Delta-E= -0.000000665677 Rises=F Damp=F + DIIS: error= 7.94D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.885511790048647 IErMin= 2 ErrMin= 7.94D-06 + ErrMax= 7.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-09 BMatP= 1.46D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.289D-01 0.103D+01 + Coeff: -0.289D-01 0.103D+01 + Gap= 0.095 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.01D-06 MaxDP=4.28D-05 DE=-6.66D-07 OVMax= 4.16D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.885507134477828 Delta-E= 0.000004655571 Rises=F Damp=F + DIIS: error= 1.21D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.885507134477828 IErMin= 1 ErrMin= 1.21D-04 + ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-07 BMatP= 4.04D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.095 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.01D-06 MaxDP=4.28D-05 DE= 4.66D-06 OVMax= 1.10D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.885507187884294 Delta-E= -0.000000053406 Rises=F Damp=F + DIIS: error= 3.02D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.885507187884294 IErMin= 2 ErrMin= 3.02D-06 + ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-10 BMatP= 4.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.314D-01 0.103D+01 + Coeff: -0.314D-01 0.103D+01 + Gap= 0.095 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.02D-06 MaxDP=1.73D-05 DE=-5.34D-08 OVMax= 5.30D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.885507186101444 Delta-E= 0.000000001783 Rises=F Damp=F + DIIS: error= 1.15D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.885507187884294 IErMin= 2 ErrMin= 3.02D-06 + ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 7.26D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D-01 0.798D+00 0.227D+00 + Coeff: -0.247D-01 0.798D+00 0.227D+00 + Gap= 0.095 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.37D-07 MaxDP=9.87D-06 DE= 1.78D-09 OVMax= 5.49D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.885507187984561 Delta-E= -0.000000001883 Rises=F Damp=F + DIIS: error= 3.05D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.885507187984561 IErMin= 2 ErrMin= 3.02D-06 + ErrMax= 3.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 7.26D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-02-0.541D-01 0.212D+00 0.840D+00 + Coeff: 0.145D-02-0.541D-01 0.212D+00 0.840D+00 + Gap= 0.095 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=9.63D-08 MaxDP=2.30D-06 DE=-1.88D-09 OVMax= 1.16D-05 + + Cycle 7 Pass 1 IDiag 1: + E=-0.885507188128747 Delta-E= -0.000000000144 Rises=F Damp=F + DIIS: error= 5.37D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.885507188128747 IErMin= 5 ErrMin= 5.37D-09 + ErrMax= 5.37D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-16 BMatP= 1.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.844D-04 0.340D-02-0.164D-01-0.640D-01 0.108D+01 + Coeff: -0.844D-04 0.340D-02-0.164D-01-0.640D-01 0.108D+01 + Gap= 0.095 Goal= None Shift= 0.000 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=9.02D-10 MaxDP=1.28D-08 DE=-1.44D-10 OVMax= 1.63D-08 + + SCF Done: E(UBHandHLYP) = -0.885507188129 A.U. after 7 cycles + NFock= 7 Conv=0.90D-09 -V/T= 2.1578 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.647975191626D-01 PE=-2.079682939646D+00 EE= 2.737378768868D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:45:46 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 0.12378399D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.94542098D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12378399D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.94542098D-01 + + Leave Link 801 at Mon Jan 11 09:45:46 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 8 was old state 9 + New state 9 was old state 8 + Excitation Energies [eV] at current iteration: + Root 1 : -1.826074587986855 + Root 2 : 2.413137959469665 + Root 3 : 9.177675202328082 + Root 4 : 10.480395990097180 + Root 5 : 11.094273234723760 + Root 6 : 11.879672097554240 + Root 7 : 13.455336100983800 + Root 8 : 14.353770174742700 + Root 9 : 14.353770174743440 + Root 10 : 15.207554970561060 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001215080036508 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001290113102361 + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.477899168106562 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.477899168106349 + Root 10 not converged, maximum delta is 0.001323535581621 + Excitation Energies [eV] at current iteration: + Root 1 : -1.826091798552571 Change is -0.000017210565717 + Root 2 : 2.413086685696482 Change is -0.000051273773184 + Root 3 : 9.177563551470547 Change is -0.000111650857536 + Root 4 : 10.480106842011850 Change is -0.000289148085330 + Root 5 : 11.094181804447270 Change is -0.000091430276494 + Root 6 : 11.879429433197280 Change is -0.000242664356954 + Root 7 : 13.454905235561360 Change is -0.000430865422441 + Root 8 : 14.353732207336770 Change is -0.000037967406678 + Root 9 : 14.353732207336850 Change is -0.000037967405844 + Root 10 : 15.207161732614320 Change is -0.000393237946741 + Iteration 3 Dimension 50 NMult 40 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.523128442719540 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.523128442720389 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.826090460619678 Change is 0.000001337932893 + Root 2 : 2.413086685696447 Change is -0.000000000000034 + Root 3 : 9.177563506143525 Change is -0.000000045327021 + Root 4 : 10.480106459342010 Change is -0.000000382669831 + Root 5 : 11.094181777252620 Change is -0.000000027194649 + Root 6 : 11.879429433197310 Change is 0.000000000000029 + Root 7 : 13.454905068327950 Change is -0.000000167233407 + Root 8 : 14.353732017061620 Change is -0.000000190275237 + Root 9 : 14.353732017062330 Change is -0.000000190274433 + Root 10 : 15.207161156136960 Change is -0.000000576477357 + Iteration 4 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 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.546027962907655 + Root 9 not converged, maximum delta is 0.546027962907087 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.826090460619813 Change is -0.000000000000135 + Root 2 : 2.413086685696380 Change is -0.000000000000068 + Root 3 : 9.177563506143525 Change is 0.000000000000000 + Root 4 : 10.480106459341940 Change is -0.000000000000079 + Root 5 : 11.094181777252080 Change is -0.000000000000541 + Root 6 : 11.879429433197350 Change is 0.000000000000041 + Root 7 : 13.454905068327880 Change is -0.000000000000066 + Root 8 : 14.353732016245540 Change is -0.000000000816082 + Root 9 : 14.353732016246190 Change is -0.000000000816139 + Root 10 : 15.207161156136450 Change is -0.000000000000505 + Iteration 5 Dimension 54 NMult 52 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.520657941027443 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.520657941027984 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.826090460620353 Change is -0.000000000000540 + Root 2 : 2.413086685696482 Change is 0.000000000000102 + Root 3 : 9.177563506143516 Change is -0.000000000000009 + Root 4 : 10.480106459341950 Change is 0.000000000000015 + Root 5 : 11.094181777252110 Change is 0.000000000000030 + Root 6 : 11.879429433197390 Change is 0.000000000000035 + Root 7 : 13.454905068327970 Change is 0.000000000000085 + Root 8 : 14.353732015805690 Change is -0.000000000440505 + Root 9 : 14.353732015807090 Change is -0.000000000438445 + Root 10 : 15.207161156136490 Change is 0.000000000000039 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.566 Y2= 0.566 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= 1.871 Y2= 0.871 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= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.014 Y2= 0.014 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= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.023 Y2= 0.023 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0190 4.0763 0.2410 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5910 0.3493 0.1017 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1636 0.0268 0.2012 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1980 0.0392 0.0599 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 + 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 -1.0510 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 -0.7357 -0.7357 0.2953 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2722 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 0.2525 0.2525 3.9018 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3303 0.3303 0.2202 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1170 0.1170 0.0780 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.8261 eV -678.96 nm f=-0.0000 =2.000 + 1A -> 2A -0.88233 + 1B -> 2B 0.88233 + 1A <- 2A 0.53090 + 1B <- 2B -0.53090 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.952614780671 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 2.4131 eV 513.80 nm f=0.2410 =0.000 + 1A -> 2A 0.96601 + 1B -> 2B 0.96601 + 1A <- 2A -0.65808 + 1B <- 2B -0.65808 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.1776 eV 135.09 nm f=0.0000 =2.000 + 1A -> 3A -0.70520 + 1B -> 3B 0.70520 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.4801 eV 118.30 nm f=0.0000 =2.000 + 1A -> 4A 0.70354 + 1B -> 4B -0.70354 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.0942 eV 111.76 nm f=0.0000 =0.000 + 1A -> 3A 0.70716 + 1B -> 3B 0.70716 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.8794 eV 104.37 nm f=0.1017 =0.000 + 1A -> 2A 0.10175 + 1A -> 4A 0.70774 + 1B -> 2B 0.10175 + 1B -> 4B 0.70774 + 1A <- 2A -0.10454 + 1B <- 2B -0.10454 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.4549 eV 92.15 nm f=0.0000 =2.000 + 1A -> 5A 0.70559 + 1B -> 5B -0.70559 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3537 eV 86.38 nm f=0.0000 =2.000 + 1A -> 6A 0.53112 + 1A -> 7A 0.46682 + 1B -> 6B -0.63622 + 1B -> 7B -0.30859 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3537 eV 86.38 nm f=0.0000 =2.000 + 1A -> 6A 0.46682 + 1A -> 7A -0.53112 + 1B -> 6B 0.30859 + 1B -> 7B -0.63622 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.2072 eV 81.53 nm f=0.0000 =0.000 + 1A -> 5A 0.70664 + 1B -> 5B 0.70664 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:45:51 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 Mon Jan 11 09:45:52 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 3.450000( 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 Mon Jan 11 09:45:52 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 0.1533846981 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. + Leave Link 302 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479193 trying DSYEV. + Harris En=-0.939137897174257 + Leave Link 401 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8160183. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.883962814984657 + DIIS: error= 1.46D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.883962814984657 IErMin= 1 ErrMin= 1.46D-04 + ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 1.25D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.237 Goal= None Shift= 0.000 + Gap= 1.237 Goal= None Shift= 0.000 + RMSDP=2.01D-05 MaxDP=4.37D-04 OVMax= 6.70D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.883963401633421 Delta-E= -0.000000586649 Rises=F Damp=F + DIIS: error= 7.48D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.883963401633421 IErMin= 2 ErrMin= 7.48D-06 + ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 1.25D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.284D-01 0.103D+01 + Coeff: -0.284D-01 0.103D+01 + Gap= 0.092 Goal= None Shift= 0.000 + Gap= 0.092 Goal= None Shift= 0.000 + RMSDP=1.87D-06 MaxDP=3.99D-05 DE=-5.87D-07 OVMax= 3.95D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.883959487686533 Delta-E= 0.000003913947 Rises=F Damp=F + DIIS: error= 1.09D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.883959487686533 IErMin= 1 ErrMin= 1.09D-04 + ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 3.54D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.092 Goal= None Shift= 0.000 + Gap= 0.092 Goal= None Shift= 0.000 + RMSDP=1.87D-06 MaxDP=3.99D-05 DE= 3.91D-06 OVMax= 9.77D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.883959532221708 Delta-E= -0.000000044535 Rises=F Damp=F + DIIS: error= 2.92D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.883959532221708 IErMin= 2 ErrMin= 2.92D-06 + ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-10 BMatP= 3.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.307D-01 0.103D+01 + Coeff: -0.307D-01 0.103D+01 + Gap= 0.092 Goal= None Shift= 0.000 + Gap= 0.092 Goal= None Shift= 0.000 + RMSDP=8.14D-07 MaxDP=1.09D-05 DE=-4.45D-08 OVMax= 6.83D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.883959532342034 Delta-E= -0.000000000120 Rises=F Damp=F + DIIS: error= 1.04D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.883959532342034 IErMin= 3 ErrMin= 1.04D-07 + ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-13 BMatP= 5.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D-02-0.637D-01 0.106D+01 + Coeff: 0.164D-02-0.637D-01 0.106D+01 + Gap= 0.092 Goal= None Shift= 0.000 + Gap= 0.092 Goal= None Shift= 0.000 + RMSDP=3.11D-08 MaxDP=4.19D-07 DE=-1.20D-10 OVMax= 4.33D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.883959532342367 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.71D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.883959532342367 IErMin= 4 ErrMin= 5.71D-09 + ErrMax= 5.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-15 BMatP= 8.35D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-03 0.423D-02-0.837D-01 0.108D+01 + Coeff: -0.101D-03 0.423D-02-0.837D-01 0.108D+01 + Gap= 0.092 Goal= None Shift= 0.000 + Gap= 0.092 Goal= None Shift= 0.000 + RMSDP=9.51D-10 MaxDP=1.43D-08 DE=-3.32D-13 OVMax= 1.90D-08 + + SCF Done: E(UBHandHLYP) = -0.883959532342 A.U. after 6 cycles + NFock= 6 Conv=0.95D-09 -V/T= 2.1528 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.667640926010D-01 PE=-2.075992451876D+00 EE= 2.718841287902D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:45:53 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12372964D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.92420668D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12372964D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.92420668D-01 + + Leave Link 801 at Mon Jan 11 09:45:54 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 8 was old state 9 + New state 9 was old state 8 + Excitation Energies [eV] at current iteration: + Root 1 : -1.776595180580484 + Root 2 : 2.341599650471755 + Root 3 : 9.136577411696786 + Root 4 : 10.465993895241930 + Root 5 : 11.044392565467960 + Root 6 : 11.871290617870510 + Root 7 : 13.549128672659470 + Root 8 : 14.361867470128810 + Root 9 : 14.361867470130170 + Root 10 : 15.299650610211350 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001101790814779 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001293455271577 + Root 8 not converged, maximum delta is 0.428167023883702 + Root 9 not converged, maximum delta is 0.428167023883230 + Root 10 not converged, maximum delta is 0.001317367005605 + Excitation Energies [eV] at current iteration: + Root 1 : -1.776601806181710 Change is -0.000006625601226 + Root 2 : 2.341546907048227 Change is -0.000052743423528 + Root 3 : 9.136470027195143 Change is -0.000107384501643 + Root 4 : 10.465732813191010 Change is -0.000261082050918 + Root 5 : 11.044310011065930 Change is -0.000082554402033 + Root 6 : 11.871045927015620 Change is -0.000244690854890 + Root 7 : 13.548721899884020 Change is -0.000406772775448 + Root 8 : 14.361816052965520 Change is -0.000051417163289 + Root 9 : 14.361816052965730 Change is -0.000051417164440 + Root 10 : 15.299262957829580 Change is -0.000387652381771 + Iteration 3 Dimension 50 NMult 40 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 0.050254696287425 + Root 9 not converged, maximum delta is 0.050254696288484 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.776590878528852 Change is 0.000010927652858 + Root 2 : 2.341546907047911 Change is -0.000000000000316 + Root 3 : 9.136469992553955 Change is -0.000000034641188 + Root 4 : 10.465732307937340 Change is -0.000000505253668 + Root 5 : 11.044309986438040 Change is -0.000000024627886 + Root 6 : 11.871045927015250 Change is -0.000000000000373 + Root 7 : 13.548721719448050 Change is -0.000000180435973 + Root 8 : 14.361815975880780 Change is -0.000000077084740 + Root 9 : 14.361815975881280 Change is -0.000000077084453 + Root 10 : 15.299262394020150 Change is -0.000000563809425 + Iteration 4 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 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.386765016565069 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.386765016564979 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.776590878529199 Change is -0.000000000000347 + Root 2 : 2.341546907048508 Change is 0.000000000000597 + Root 3 : 9.136469992553874 Change is -0.000000000000082 + Root 4 : 10.465732307937300 Change is -0.000000000000039 + Root 5 : 11.044309986437690 Change is -0.000000000000356 + Root 6 : 11.871045927015150 Change is -0.000000000000097 + Root 7 : 13.548721719448020 Change is -0.000000000000030 + Root 8 : 14.361815975827530 Change is -0.000000000053745 + Root 9 : 14.361815975830240 Change is -0.000000000050543 + Root 10 : 15.299262394019980 Change is -0.000000000000169 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.600 Y2= 0.600 X2-Y2-1= 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= 1.914 Y2= 0.914 X2-Y2-1= 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= 1.003 Y2= 0.003 X2-Y2-1=-8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.015 Y2= 0.015 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= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.024 Y2= 0.024 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= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0129 4.0519 0.2324 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5930 0.3516 0.1023 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1574 0.0248 0.1920 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1976 0.0390 0.0597 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -1.0263 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 -0.7335 -0.7335 0.2950 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2882 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 0.2470 0.2470 3.9727 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3169 0.3169 0.2112 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1172 0.1172 0.0781 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.7766 eV -697.88 nm f=-0.0000 =2.000 + 1A -> 2A -0.89209 + 1B -> 2B 0.89209 + 1A <- 2A 0.54683 + 1B <- 2B -0.54683 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.949248048635 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 2.3415 eV 529.50 nm f=0.2324 =0.000 + 1A -> 2A 0.97715 + 1B -> 2B 0.97715 + 1A <- 2A -0.67431 + 1B <- 2B -0.67431 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.1365 eV 135.70 nm f=0.0000 =2.000 + 1A -> 3A -0.70549 + 1B -> 3B 0.70549 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.4657 eV 118.47 nm f=0.0000 =2.000 + 1A -> 4A 0.70366 + 1B -> 4B -0.70366 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 11.0443 eV 112.26 nm f=0.0000 =0.000 + 1A -> 3A 0.70725 + 1B -> 3B 0.70725 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.8710 eV 104.44 nm f=0.1023 =0.000 + 1A -> 2A 0.10227 + 1A -> 4A 0.70775 + 1B -> 2B 0.10227 + 1B -> 4B 0.70775 + 1A <- 2A -0.10516 + 1B <- 2B -0.10516 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.5487 eV 91.51 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 14.3618 eV 86.33 nm f=0.0000 =2.000 + 1A -> 6A 0.67708 + 1A -> 7A -0.20390 + 1B -> 6B -0.67708 + 1B -> 7B 0.20390 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3618 eV 86.33 nm f=0.0000 =2.000 + 1A -> 6A 0.20390 + 1A -> 7A 0.67708 + 1B -> 6B -0.20390 + 1B -> 7B -0.67708 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.2993 eV 81.04 nm f=0.0000 =0.000 + 1A -> 5A 0.70671 + 1B -> 5B 0.70671 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:45:58 2021, MaxMem= 33554432 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 60 6.614041 + Leave Link 108 at Mon Jan 11 09:45:58 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 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 Mon Jan 11 09:45:58 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 0.1511934882 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:45:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.79D-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 Mon Jan 11 09:45:59 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:45:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:45:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.938337851538703 + Leave Link 401 at Mon Jan 11 09:45:59 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=8160183. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.882484250777754 + DIIS: error= 1.35D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.882484250777754 IErMin= 1 ErrMin= 1.35D-04 + ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 1.04D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.234 Goal= None Shift= 0.000 + Gap= 1.234 Goal= None Shift= 0.000 + RMSDP=1.80D-05 MaxDP=4.15D-04 OVMax= 6.35D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.882484768748494 Delta-E= -0.000000517971 Rises=F Damp=F + DIIS: error= 7.08D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.882484768748494 IErMin= 2 ErrMin= 7.08D-06 + ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 1.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.283D-01 0.103D+01 + Coeff: -0.283D-01 0.103D+01 + Gap= 0.090 Goal= None Shift= 0.000 + Gap= 0.090 Goal= None Shift= 0.000 + RMSDP=1.75D-06 MaxDP=3.76D-05 DE=-5.18D-07 OVMax= 3.77D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.882482431702970 Delta-E= 0.000002337046 Rises=F Damp=F + DIIS: error= 8.99D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.882482431702970 IErMin= 1 ErrMin= 8.99D-05 + ErrMax= 8.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 2.74D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.090 Goal= None Shift= 0.000 + Gap= 0.090 Goal= None Shift= 0.000 + RMSDP=1.75D-06 MaxDP=3.76D-05 DE= 2.34D-06 OVMax= 8.33D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.882482465269496 Delta-E= -0.000000033567 Rises=F Damp=F + DIIS: error= 2.70D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.882482465269496 IErMin= 2 ErrMin= 2.70D-06 + ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-10 BMatP= 2.74D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-01 0.103D+01 + Coeff: -0.305D-01 0.103D+01 + Gap= 0.090 Goal= None Shift= 0.000 + Gap= 0.090 Goal= None Shift= 0.000 + RMSDP=6.85D-07 MaxDP=9.07D-06 DE=-3.36D-08 OVMax= 7.50D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.882482465338709 Delta-E= -0.000000000069 Rises=F Damp=F + DIIS: error= 1.09D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.882482465338709 IErMin= 3 ErrMin= 1.09D-06 + ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 3.82D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.402D-02 0.128D+00 0.876D+00 + Coeff: -0.402D-02 0.128D+00 0.876D+00 + Gap= 0.090 Goal= None Shift= 0.000 + Gap= 0.090 Goal= None Shift= 0.000 + RMSDP=1.71D-07 MaxDP=4.03D-06 DE=-6.92D-11 OVMax= 2.13D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.882482465038408 Delta-E= 0.000000000300 Rises=F Damp=F + DIIS: error= 4.56D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.882482465338709 IErMin= 3 ErrMin= 1.09D-06 + ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-10 BMatP= 2.31D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D-02-0.510D-01 0.844D+00 0.205D+00 + Coeff: 0.129D-02-0.510D-01 0.844D+00 0.205D+00 + Gap= 0.090 Goal= None Shift= 0.000 + Gap= 0.090 Goal= None Shift= 0.000 + RMSDP=1.37D-07 MaxDP=3.15D-06 DE= 3.00D-10 OVMax= 1.71D-05 + + Cycle 7 Pass 1 IDiag 1: + E=-0.882482465357314 Delta-E= -0.000000000319 Rises=F Damp=F + DIIS: error= 3.97D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.882482465357314 IErMin= 5 ErrMin= 3.97D-09 + ErrMax= 3.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-16 BMatP= 2.31D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.820D-04 0.347D-02-0.678D-01-0.156D-01 0.108D+01 + Coeff: -0.820D-04 0.347D-02-0.678D-01-0.156D-01 0.108D+01 + Gap= 0.090 Goal= None Shift= 0.000 + Gap= 0.090 Goal= None Shift= 0.000 + RMSDP=6.84D-10 MaxDP=1.18D-08 DE=-3.19D-10 OVMax= 1.79D-08 + + SCF Done: E(UBHandHLYP) = -0.882482465357 A.U. after 7 cycles + NFock= 7 Conv=0.68D-09 -V/T= 2.1480 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.686958771269D-01 PE=-2.072467647129D+00 EE= 2.700958164766D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:46:00 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 0.12367272D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.90387496D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12367272D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.90387496D-01 + + Leave Link 801 at Mon Jan 11 09:46:01 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.728052354836090 + Root 2 : 2.272019631123302 + Root 3 : 9.099124301029217 + Root 4 : 10.452972141587130 + Root 5 : 10.997516414432650 + Root 6 : 11.864876767200870 + Root 7 : 13.637346792153070 + Root 8 : 14.368224174420210 + Root 9 : 14.368224174422220 + Root 10 : 15.386605828176860 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001058626700446 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001263629684639 + Root 8 not converged, maximum delta is 0.356608308901644 + Root 9 not converged, maximum delta is 0.356608308901797 + Root 10 not converged, maximum delta is 0.001285368315812 + Excitation Energies [eV] at current iteration: + Root 1 : -1.728055032283757 Change is -0.000002677447667 + Root 2 : 2.271965843831295 Change is -0.000053787292007 + Root 3 : 9.099020361225586 Change is -0.000103939803632 + Root 4 : 10.452762636996600 Change is -0.000209504590529 + Root 5 : 10.997441834596110 Change is -0.000074579836542 + Root 6 : 11.864700583549710 Change is -0.000176183651151 + Root 7 : 13.636972545403300 Change is -0.000374246749767 + Root 8 : 14.368182778794290 Change is -0.000041395625919 + Root 9 : 14.368182778795690 Change is -0.000041395626532 + Root 10 : 15.386233018223220 Change is -0.000372809953641 + Iteration 3 Dimension 50 NMult 40 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 0.013692740042696 + Root 9 not converged, maximum delta is 0.013692740043742 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.728047711028631 Change is 0.000007321255127 + Root 2 : 2.271965843831838 Change is 0.000000000000543 + Root 3 : 9.099020334829463 Change is -0.000000026396123 + Root 4 : 10.452762307046240 Change is -0.000000329950351 + Root 5 : 10.997441811322780 Change is -0.000000023273329 + Root 6 : 11.864700583549730 Change is 0.000000000000020 + Root 7 : 13.636972375911990 Change is -0.000000169491308 + Root 8 : 14.368182711790220 Change is -0.000000067004075 + Root 9 : 14.368182711791080 Change is -0.000000067004612 + Root 10 : 15.386232469514100 Change is -0.000000548709124 + Iteration 4 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 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.381714106138473 + Root 9 not converged, maximum delta is 0.381714106138212 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.728047711028369 Change is 0.000000000000262 + Root 2 : 2.271965843831548 Change is -0.000000000000289 + Root 3 : 9.099020334829374 Change is -0.000000000000089 + Root 4 : 10.452762307046150 Change is -0.000000000000094 + Root 5 : 10.997441811322060 Change is -0.000000000000718 + Root 6 : 11.864700583549780 Change is 0.000000000000048 + Root 7 : 13.636972375911990 Change is -0.000000000000006 + Root 8 : 14.368182711739270 Change is -0.000000000050944 + Root 9 : 14.368182711739520 Change is -0.000000000051558 + Root 10 : 15.386232469513980 Change is -0.000000000000118 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.636 Y2= 0.636 X2-Y2-1= 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= 1.959 Y2= 0.959 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= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.015 Y2= 0.015 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.024 Y2= 0.024 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 2.0065 4.0260 0.2241 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5938 0.3526 0.1025 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1514 0.0229 0.1830 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1968 0.0387 0.0592 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -0.7318 -0.7318 0.2904 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3016 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 0.2408 0.2408 4.0435 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.3038 0.3038 0.2025 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1169 0.1169 0.0779 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.7280 eV -717.48 nm f=-0.0000 =2.000 + 1A -> 2A -0.90209 + 1B -> 2B 0.90209 + 1A <- 2A 0.56288 + 1B <- 2B -0.56288 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.945987052992 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 2.2720 eV 545.71 nm f=0.2241 =0.000 + 1A -> 2A 0.98856 + 1B -> 2B 0.98856 + 1A <- 2A -0.69074 + 1B <- 2B -0.69074 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.0990 eV 136.26 nm f=0.0000 =2.000 + 1A -> 3A -0.70571 + 1B -> 3B 0.70571 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.4528 eV 118.61 nm f=0.0000 =2.000 + 1A -> 4A 0.70378 + 1B -> 4B -0.70378 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 10.9974 eV 112.74 nm f=0.0000 =0.000 + 1A -> 3A 0.70732 + 1B -> 3B 0.70732 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.8647 eV 104.50 nm f=0.1025 =0.000 + 1A -> 2A 0.10283 + 1A -> 4A 0.70777 + 1B -> 2B 0.10283 + 1B -> 4B 0.70777 + 1A <- 2A -0.10580 + 1B <- 2B -0.10580 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.6370 eV 90.92 nm f=0.0000 =2.000 + 1A -> 5A 0.70607 + 1B -> 5B -0.70607 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3682 eV 86.29 nm f=0.0000 =2.000 + 1A -> 7A -0.70094 + 1B -> 6B 0.70094 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3682 eV 86.29 nm f=0.0000 =2.000 + 1A -> 6A 0.70094 + 1B -> 7B -0.70094 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.3862 eV 80.58 nm f=0.0000 =0.000 + 1A -> 5A 0.70677 + 1B -> 5B 0.70677 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:46:05 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 Mon Jan 11 09:46:05 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.550000( 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 Mon Jan 11 09:46:05 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 0.1490640024 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:46:05 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= 1.79D-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 Mon Jan 11 09:46:06 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:46:06 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:46:06 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.937586603710148 + Leave Link 401 at Mon Jan 11 09:46:06 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=8160101. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.881072430399619 + DIIS: error= 1.24D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.881072430399619 IErMin= 1 ErrMin= 1.24D-04 + ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-07 BMatP= 8.62D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.231 Goal= None Shift= 0.000 + Gap= 1.231 Goal= None Shift= 0.000 + RMSDP=1.64D-05 MaxDP=3.93D-04 OVMax= 6.02D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.881072890533825 Delta-E= -0.000000460134 Rises=F Damp=F + DIIS: error= 6.73D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.881072890533825 IErMin= 2 ErrMin= 6.73D-06 + ErrMax= 6.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 8.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.290D-01 0.103D+01 + Coeff: -0.290D-01 0.103D+01 + Gap= 0.088 Goal= None Shift= 0.000 + Gap= 0.088 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=3.53D-05 DE=-4.60D-07 OVMax= 3.63D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.881072530857257 Delta-E= 0.000000359677 Rises=F Damp=F + DIIS: error= 7.18D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.881072530857257 IErMin= 1 ErrMin= 7.18D-05 + ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 2.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.088 Goal= None Shift= 0.000 + Gap= 0.088 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=3.53D-05 DE= 3.60D-07 OVMax= 6.99D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.881072555541219 Delta-E= -0.000000024684 Rises=F Damp=F + DIIS: error= 2.43D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.881072555541219 IErMin= 2 ErrMin= 2.43D-06 + ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 2.03D-07 + 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= 0.088 Goal= None Shift= 0.000 + Gap= 0.088 Goal= None Shift= 0.000 + RMSDP=5.67D-07 MaxDP=7.26D-06 DE=-2.47D-08 OVMax= 4.56D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.881072555602248 Delta-E= -0.000000000061 Rises=F Damp=F + DIIS: error= 6.50D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.881072555602248 IErMin= 3 ErrMin= 6.50D-08 + ErrMax= 6.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-13 BMatP= 2.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.146D-02-0.577D-01 0.106D+01 + Coeff: 0.146D-02-0.577D-01 0.106D+01 + Gap= 0.088 Goal= None Shift= 0.000 + Gap= 0.088 Goal= None Shift= 0.000 + RMSDP=1.99D-08 MaxDP=2.93D-07 DE=-6.10D-11 OVMax= 2.71D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.881072555602387 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.79D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.881072555602387 IErMin= 4 ErrMin= 3.79D-09 + ErrMax= 3.79D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-16 BMatP= 3.78D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.951D-04 0.403D-02-0.858D-01 0.108D+01 + Coeff: -0.951D-04 0.403D-02-0.858D-01 0.108D+01 + Gap= 0.088 Goal= None Shift= 0.000 + Gap= 0.088 Goal= None Shift= 0.000 + RMSDP=6.84D-10 MaxDP=1.26D-08 DE=-1.40D-13 OVMax= 1.95D-08 + + SCF Done: E(UBHandHLYP) = -0.881072555602 A.U. after 6 cycles + NFock= 6 Conv=0.68D-09 -V/T= 2.1434 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.705901702876D-01 PE=-2.069096739627D+00 EE= 2.683700113174D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:46:07 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12361576D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.88438174D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12361576D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.88438174D-01 + + Leave Link 801 at Mon Jan 11 09:46:07 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.680466338415912 + Root 2 : 2.204339643439421 + Root 3 : 9.065201838451372 + Root 4 : 10.441310448325060 + Root 5 : 10.953739462815960 + Root 6 : 11.860496939983610 + Root 7 : 13.719330163194720 + Root 8 : 14.373092168690650 + Root 9 : 14.373092168691270 + Root 10 : 15.467526440223050 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001205472063952 + Root 8 not converged, maximum delta is 0.106294338648676 + Root 9 not converged, maximum delta is 0.106294338648524 + Root 10 not converged, maximum delta is 0.001232637556399 + Excitation Energies [eV] at current iteration: + Root 1 : -1.680469072120116 Change is -0.000002733704204 + Root 2 : 2.204283918979696 Change is -0.000055724459725 + Root 3 : 9.065112394585903 Change is -0.000089443865471 + Root 4 : 10.441127043765020 Change is -0.000183404560047 + Root 5 : 10.953671779057100 Change is -0.000067683758852 + Root 6 : 11.860339516870040 Change is -0.000157423113574 + Root 7 : 13.718992880067160 Change is -0.000337283127553 + Root 8 : 14.372959467231910 Change is -0.000132701458736 + Root 9 : 14.372959467232560 Change is -0.000132701458715 + Root 10 : 15.467176883386780 Change is -0.000349556836267 + Iteration 3 Dimension 48 NMult 40 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 0.243009826290116 + Root 9 not converged, maximum delta is 0.243009826288370 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.680469072120190 Change is -0.000000000000073 + Root 2 : 2.204283918979621 Change is -0.000000000000075 + Root 3 : 9.065112381473718 Change is -0.000000013112185 + Root 4 : 10.441127043765010 Change is -0.000000000000009 + Root 5 : 10.953671756460560 Change is -0.000000022596544 + Root 6 : 11.860339516869970 Change is -0.000000000000069 + Root 7 : 13.718992736775450 Change is -0.000000143291718 + Root 8 : 14.372959335769720 Change is -0.000000131462190 + Root 9 : 14.372959335770020 Change is -0.000000131462538 + Root 10 : 15.467176352881740 Change is -0.000000530505038 + Iteration 4 Dimension 50 NMult 48 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.158872789591254 + Root 9 not converged, maximum delta is 0.158872789590083 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.680469072120043 Change is 0.000000000000147 + Root 2 : 2.204283918979808 Change is 0.000000000000187 + Root 3 : 9.065112381473700 Change is -0.000000000000018 + Root 4 : 10.441127043764960 Change is -0.000000000000047 + Root 5 : 10.953671756459750 Change is -0.000000000000811 + Root 6 : 11.860339516869990 Change is 0.000000000000021 + Root 7 : 13.718992736775390 Change is -0.000000000000054 + Root 8 : 14.372959335745480 Change is -0.000000000024244 + Root 9 : 14.372959335748530 Change is -0.000000000021486 + Root 10 : 15.467176352882230 Change is 0.000000000000489 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.673 Y2= 0.673 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 2.005 Y2= 1.005 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= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.015 Y2= 0.015 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.024 Y2= 0.024 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.9997 3.9987 0.2159 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5936 0.3524 0.1024 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1455 0.0212 0.1743 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1956 0.0383 0.0585 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -0.9764 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 -0.7308 -0.7308 0.2823 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3121 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 0.2342 0.2342 4.1139 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2910 0.2910 0.1940 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1161 0.1161 0.0774 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.6805 eV -737.80 nm f=-0.0000 =2.000 + 1A -> 2A -0.91234 + 1B -> 2B 0.91234 + 1A <- 2A 0.57906 + 1B <- 2B -0.57906 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.942828660354 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 2.2043 eV 562.47 nm f=0.2159 =0.000 + 1A -> 2A 1.00026 + 1B -> 2B 1.00026 + 1A <- 2A -0.70738 + 1B <- 2B -0.70738 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.0651 eV 136.77 nm f=0.0000 =2.000 + 1A -> 3A -0.70590 + 1B -> 3B 0.70590 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.4411 eV 118.75 nm f=0.0000 =2.000 + 1A -> 4A 0.70389 + 1B -> 4B -0.70389 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 10.9537 eV 113.19 nm f=0.0000 =0.000 + 1A -> 3A 0.70738 + 1B -> 3B 0.70738 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.8603 eV 104.54 nm f=0.1024 =0.000 + 1A -> 2A 0.10344 + 1A -> 4A 0.70778 + 1B -> 2B 0.10344 + 1B -> 4B 0.70778 + 1A <- 2A -0.10647 + 1B <- 2B -0.10647 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.7190 eV 90.37 nm f=0.0000 =2.000 + 1A -> 5A 0.70624 + 1B -> 5B -0.70624 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3730 eV 86.26 nm f=0.0000 =2.000 + 1A -> 7A 0.70649 + 1B -> 7B -0.70649 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3730 eV 86.26 nm f=0.0000 =2.000 + 1A -> 6A -0.70649 + 1B -> 6B 0.70649 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.4672 eV 80.16 nm f=0.0000 =0.000 + 1A -> 5A 0.70682 + 1B -> 5B 0.70682 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:46:11 2021, MaxMem= 33554432 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 62 6.803014 + Leave Link 108 at Mon Jan 11 09:46:11 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 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 Mon Jan 11 09:46:11 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 0.1469936691 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:46:11 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. + Leave Link 302 at Mon Jan 11 09:46:12 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:46:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:46:12 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.936883298128301 + Leave Link 401 at Mon Jan 11 09:46:12 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=8160073. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.879724578308691 + DIIS: error= 1.13D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.879724578308691 IErMin= 1 ErrMin= 1.13D-04 + ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-07 BMatP= 7.35D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.229 Goal= None Shift= 0.000 + Gap= 1.229 Goal= None Shift= 0.000 + RMSDP=1.52D-05 MaxDP=3.71D-04 OVMax= 5.71D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.879724989915440 Delta-E= -0.000000411607 Rises=F Damp=F + DIIS: error= 6.42D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.879724989915440 IErMin= 2 ErrMin= 6.42D-06 + ErrMax= 6.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-09 BMatP= 7.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-01 0.103D+01 + Coeff: -0.305D-01 0.103D+01 + Gap= 0.087 Goal= None Shift= 0.000 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=1.56D-06 MaxDP=3.32D-05 DE=-4.12D-07 OVMax= 3.51D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.879726511036586 Delta-E= -0.000001521121 Rises=F Damp=F + DIIS: error= 5.96D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.879726511036586 IErMin= 1 ErrMin= 5.96D-05 + ErrMax= 5.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.61D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.087 Goal= None Shift= 0.000 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=1.56D-06 MaxDP=3.32D-05 DE=-1.52D-06 OVMax= 6.02D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.879726530405499 Delta-E= -0.000000019369 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.879726530405499 IErMin= 2 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 1.61D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.309D-01 0.103D+01 + Coeff: -0.309D-01 0.103D+01 + Gap= 0.087 Goal= None Shift= 0.000 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=4.85D-07 MaxDP=7.72D-06 DE=-1.94D-08 OVMax= 1.26D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.879726530340999 Delta-E= 0.000000000064 Rises=F Damp=F + DIIS: error= 2.72D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.879726530405499 IErMin= 2 ErrMin= 2.19D-06 + ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 2.24D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.190D-01 0.630D+00 0.389D+00 + Coeff: -0.190D-01 0.630D+00 0.389D+00 + Gap= 0.087 Goal= None Shift= 0.000 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=1.96D-07 MaxDP=4.54D-06 DE= 6.45D-11 OVMax= 2.45D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.879726530228376 Delta-E= 0.000000000113 Rises=F Damp=F + DIIS: error= 3.84D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin=-0.879726530405499 IErMin= 2 ErrMin= 2.19D-06 + ErrMax= 3.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 1.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-02-0.451D-01 0.608D+00 0.436D+00 + Coeff: 0.114D-02-0.451D-01 0.608D+00 0.436D+00 + Gap= 0.087 Goal= None Shift= 0.000 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=1.15D-07 MaxDP=2.72D-06 DE= 1.13D-10 OVMax= 1.43D-05 + + Cycle 7 Pass 1 IDiag 1: + E=-0.879726530453437 Delta-E= -0.000000000225 Rises=F Damp=F + DIIS: error= 2.58D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.879726530453437 IErMin= 5 ErrMin= 2.58D-09 + ErrMax= 2.58D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-16 BMatP= 1.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.767D-04 0.323D-02-0.501D-01-0.357D-01 0.108D+01 + Coeff: -0.767D-04 0.323D-02-0.501D-01-0.357D-01 0.108D+01 + Gap= 0.087 Goal= None Shift= 0.000 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=4.71D-10 MaxDP=7.88D-09 DE=-2.25D-10 OVMax= 8.73D-09 + + SCF Done: E(UBHandHLYP) = -0.879726530453 A.U. after 7 cycles + NFock= 7 Conv=0.47D-09 -V/T= 2.1389 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.724445991034D-01 PE=-2.065868673598D+00 EE= 2.667038749885D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:46:13 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 0.12356085D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.86568544D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12356085D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.86568544D-01 + + Leave Link 801 at Mon Jan 11 09:46:13 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.633846707021354 + Root 2 : 2.138485232390070 + Root 3 : 9.034719394004686 + Root 4 : 10.430878737969790 + Root 5 : 10.913115407323560 + Root 6 : 11.857995802937000 + Root 7 : 13.794687143979010 + Root 8 : 14.376302218811900 + Root 9 : 14.376302218813850 + Root 10 : 15.541851719755900 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001127472510833 + Root 8 not converged, maximum delta is 0.468375639525496 + Root 9 not converged, maximum delta is 0.468375639524615 + Root 10 not converged, maximum delta is 0.001164431834040 + Excitation Energies [eV] at current iteration: + Root 1 : -1.633846387044988 Change is 0.000000319976366 + Root 2 : 2.138443011314953 Change is -0.000042221075118 + Root 3 : 9.034633573351053 Change is -0.000085820653632 + Root 4 : 10.430717958048590 Change is -0.000160779921191 + Root 5 : 10.913053482101380 Change is -0.000061925222181 + Root 6 : 11.857856222803020 Change is -0.000139580133982 + Root 7 : 13.794392004018460 Change is -0.000295139960551 + Root 8 : 14.376280608547810 Change is -0.000021610264088 + Root 9 : 14.376280608547950 Change is -0.000021610265897 + Root 10 : 15.541531888549520 Change is -0.000319831206378 + Iteration 3 Dimension 48 NMult 40 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 0.229536732050428 + Root 9 not converged, maximum delta is 0.229536732046876 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.633846387045215 Change is -0.000000000000226 + Root 2 : 2.138443011314953 Change is 0.000000000000000 + Root 3 : 9.034633564654447 Change is -0.000000008696606 + Root 4 : 10.430717958048610 Change is 0.000000000000015 + Root 5 : 10.913053459741190 Change is -0.000000022360189 + Root 6 : 11.857856222803080 Change is 0.000000000000062 + Root 7 : 13.794391882337910 Change is -0.000000121680550 + Root 8 : 14.376280546117640 Change is -0.000000062430165 + Root 9 : 14.376280546119150 Change is -0.000000062428802 + Root 10 : 15.541531379851070 Change is -0.000000508698447 + Iteration 4 Dimension 50 NMult 48 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.342792461751160 + Root 9 not converged, maximum delta is 0.342792461751006 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.633846387044938 Change is 0.000000000000277 + Root 2 : 2.138443011314991 Change is 0.000000000000039 + Root 3 : 9.034633564654403 Change is -0.000000000000045 + Root 4 : 10.430717958048640 Change is 0.000000000000032 + Root 5 : 10.913053459740950 Change is -0.000000000000242 + Root 6 : 11.857856222803020 Change is -0.000000000000062 + Root 7 : 13.794391882337940 Change is 0.000000000000030 + Root 8 : 14.376280545228720 Change is -0.000000000888923 + Root 9 : 14.376280545231730 Change is -0.000000000887418 + Root 10 : 15.541531379850180 Change is -0.000000000000894 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.711 Y2= 0.711 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= 2.053 Y2= 1.053 X2-Y2-1=-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= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.016 Y2= 0.016 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= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.024 Y2= 0.024 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.9925 3.9700 0.2080 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5922 0.3507 0.1019 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1398 0.0196 0.1659 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1939 0.0376 0.0575 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -0.9513 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 -0.7302 -0.7302 0.2708 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3194 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 0.2271 0.2271 4.1839 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2786 0.2786 0.1857 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1148 0.1148 0.0766 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.6338 eV -758.85 nm f=-0.0000 =2.000 + 1A -> 2A -0.92286 + 1B -> 2B 0.92286 + 1A <- 2A 0.59538 + 1B <- 2B -0.59538 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.939769282980 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 2.1384 eV 579.79 nm f=0.2080 =0.000 + 1A -> 2A 1.01225 + 1B -> 2B 1.01225 + 1A <- 2A -0.72423 + 1B <- 2B -0.72423 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.0346 eV 137.23 nm f=0.0000 =2.000 + 1A -> 3A -0.70604 + 1B -> 3B 0.70604 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.4307 eV 118.86 nm f=0.0000 =2.000 + 1A -> 4A 0.70400 + 1B -> 4B -0.70400 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 10.9131 eV 113.61 nm f=0.0000 =0.000 + 1A -> 3A 0.70744 + 1B -> 3B 0.70744 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.8579 eV 104.56 nm f=0.1019 =0.000 + 1A -> 2A 0.10410 + 1A -> 4A 0.70779 + 1B -> 2B 0.10410 + 1B -> 4B 0.70779 + 1A <- 2A -0.10717 + 1B <- 2B -0.10717 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.7944 eV 89.88 nm f=0.0000 =2.000 + 1A -> 5A 0.70638 + 1B -> 5B -0.70638 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3763 eV 86.24 nm f=0.0000 =2.000 + 1A -> 6A 0.35481 + 1A -> 7A 0.61165 + 1B -> 6B -0.19045 + 1B -> 7B -0.68098 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3763 eV 86.24 nm f=0.0000 =2.000 + 1A -> 6A -0.61165 + 1A -> 7A 0.35481 + 1B -> 6B 0.68098 + 1B -> 7B -0.19045 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.5415 eV 79.78 nm f=0.0000 =0.000 + 1A -> 5A 0.70687 + 1B -> 5B 0.70687 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 63 6.897500 + Leave Link 108 at Mon Jan 11 09:46:18 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 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 Mon Jan 11 09:46:18 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 0.1449800571 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:46:18 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= 1.79D-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 Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.936225538976890 + Leave Link 401 at Mon Jan 11 09:46:18 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=8160019. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.878437987999806 + DIIS: error= 1.02D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.878437987999806 IErMin= 1 ErrMin= 1.02D-04 + ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-07 BMatP= 6.54D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.227 Goal= None Shift= 0.000 + Gap= 1.227 Goal= None Shift= 0.000 + RMSDP=1.43D-05 MaxDP=3.49D-04 OVMax= 5.40D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.878438358124117 Delta-E= -0.000000370124 Rises=F Damp=F + DIIS: error= 6.13D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.878438358124117 IErMin= 2 ErrMin= 6.13D-06 + ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-09 BMatP= 6.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.326D-01 0.103D+01 + Coeff: -0.326D-01 0.103D+01 + Gap= 0.085 Goal= None Shift= 0.000 + Gap= 0.085 Goal= None Shift= 0.000 + RMSDP=1.49D-06 MaxDP=3.11D-05 DE=-3.70D-07 OVMax= 3.41D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.878441252939684 Delta-E= -0.000002894816 Rises=F Damp=F + DIIS: error= 5.54D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.878441252939684 IErMin= 1 ErrMin= 5.54D-05 + ErrMax= 5.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.085 Goal= None Shift= 0.000 + Gap= 0.085 Goal= None Shift= 0.000 + RMSDP=1.49D-06 MaxDP=3.11D-05 DE=-2.89D-06 OVMax= 5.42D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.878441270154867 Delta-E= -0.000000017215 Rises=F Damp=F + DIIS: error= 2.06D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.878441270154867 IErMin= 2 ErrMin= 2.06D-06 + ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 1.49D-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= 0.085 Goal= None Shift= 0.000 + Gap= 0.085 Goal= None Shift= 0.000 + RMSDP=4.12D-07 MaxDP=5.22D-06 DE=-1.72D-08 OVMax= 2.95D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.878441270188769 Delta-E= -0.000000000034 Rises=F Damp=F + DIIS: error= 5.28D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.878441270188769 IErMin= 3 ErrMin= 5.28D-08 + ErrMax= 5.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 1.89D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D-02-0.495D-01 0.105D+01 + Coeff: 0.121D-02-0.495D-01 0.105D+01 + Gap= 0.085 Goal= None Shift= 0.000 + Gap= 0.085 Goal= None Shift= 0.000 + RMSDP=1.19D-08 MaxDP=1.77D-07 DE=-3.39D-11 OVMax= 1.45D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.878441270188818 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.46D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.878441270188818 IErMin= 4 ErrMin= 2.46D-09 + ErrMax= 2.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-16 BMatP= 1.71D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.831D-04 0.358D-02-0.844D-01 0.108D+01 + Coeff: -0.831D-04 0.358D-02-0.844D-01 0.108D+01 + Gap= 0.085 Goal= None Shift= 0.000 + Gap= 0.085 Goal= None Shift= 0.000 + RMSDP=4.29D-10 MaxDP=7.35D-09 DE=-4.91D-14 OVMax= 1.01D-08 + + SCF Done: E(UBHandHLYP) = -0.878441270189 A.U. after 6 cycles + NFock= 6 Conv=0.43D-09 -V/T= 2.1346 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.742571217750D-01 PE=-2.062773125851D+00 EE= 2.650946767396D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:46:20 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12350965D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.84774673D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12350965D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.84774673D-01 + + Leave Link 801 at Mon Jan 11 09:46:20 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.588208994467982 + Root 2 : 2.074430103486788 + Root 3 : 9.007544783558851 + Root 4 : 10.421534835374240 + Root 5 : 10.875661442028720 + Root 6 : 11.857223928954020 + Root 7 : 13.863254441916040 + Root 8 : 14.378316386417250 + Root 9 : 14.378316386420060 + Root 10 : 15.609287847571230 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001034531397428 + Root 8 not converged, maximum delta is 0.145045579926813 + Root 9 not converged, maximum delta is 0.145045579926301 + Root 10 not converged, maximum delta is 0.001085641528265 + Excitation Energies [eV] at current iteration: + Root 1 : -1.588186218802674 Change is 0.000022775665308 + Root 2 : 2.074387978634300 Change is -0.000042124852488 + Root 3 : 9.007461423488310 Change is -0.000083360070540 + Root 4 : 10.421396096024960 Change is -0.000138739349281 + Root 5 : 10.875604178966920 Change is -0.000057263061796 + Root 6 : 11.857102203288370 Change is -0.000121725665657 + Root 7 : 13.863002449528370 Change is -0.000251992387666 + Root 8 : 14.378284708851600 Change is -0.000031677565649 + Root 9 : 14.378284708854720 Change is -0.000031677565335 + Root 10 : 15.609001908925940 Change is -0.000285938645292 + Iteration 3 Dimension 48 NMult 40 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 0.516716143196255 + Root 9 not converged, maximum delta is 0.516716143192595 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.588186218802467 Change is 0.000000000000207 + Root 2 : 2.074387978634181 Change is -0.000000000000119 + Root 3 : 9.007461416744363 Change is -0.000000006743948 + Root 4 : 10.421396096024970 Change is 0.000000000000009 + Root 5 : 10.875604156554570 Change is -0.000000022412348 + Root 6 : 11.857102203288410 Change is 0.000000000000042 + Root 7 : 13.863002347910520 Change is -0.000000101617848 + Root 8 : 14.378284664012210 Change is -0.000000044839396 + Root 9 : 14.378284664013620 Change is -0.000000044841106 + Root 10 : 15.609001424796680 Change is -0.000000484129262 + Iteration 4 Dimension 50 NMult 48 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.227956739779342 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.227956739779773 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.588186218803269 Change is -0.000000000000802 + Root 2 : 2.074387978634221 Change is 0.000000000000040 + Root 3 : 9.007461416744144 Change is -0.000000000000219 + Root 4 : 10.421396096024880 Change is -0.000000000000088 + Root 5 : 10.875604156553590 Change is -0.000000000000982 + Root 6 : 11.857102203288230 Change is -0.000000000000181 + Root 7 : 13.863002347910380 Change is -0.000000000000139 + Root 8 : 14.378284663382400 Change is -0.000000000631213 + Root 9 : 14.378284663388680 Change is -0.000000000623525 + Root 10 : 15.609001424796260 Change is -0.000000000000411 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.751 Y2= 0.751 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 2.103 Y2= 1.103 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= 1.003 Y2= 0.003 X2-Y2-1=-7.77D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.016 Y2= 0.016 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.025 Y2= 0.025 X2-Y2-1=-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= 1.001 Y2= 0.001 X2-Y2-1= 1.11D-15 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.9849 3.9399 0.2002 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5895 0.3475 0.1009 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1343 0.0180 0.1577 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1919 0.0368 0.0563 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 + 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 -0.9262 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 -0.7300 -0.7300 0.2566 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3233 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 0.2197 0.2197 4.2535 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2665 0.2665 0.1777 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1131 0.1131 0.0754 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.5882 eV -780.67 nm f=-0.0000 =2.000 + 1A -> 2A -0.93363 + 1B -> 2B 0.93363 + 1A <- 2A 0.61185 + 1B <- 2B -0.61185 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.936806042335 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 2.0744 eV 597.69 nm f=0.2002 =0.000 + 1A -> 2A 1.02454 + 1B -> 2B 1.02454 + 1A <- 2A -0.74131 + 1B <- 2B -0.74131 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 9.0075 eV 137.65 nm f=0.0000 =2.000 + 1A -> 3A -0.70616 + 1B -> 3B 0.70616 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.4214 eV 118.97 nm f=0.0000 =2.000 + 1A -> 2A -0.10016 + 1A -> 4A 0.70411 + 1B -> 2B 0.10016 + 1B -> 4B -0.70411 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 10.8756 eV 114.00 nm f=0.0000 =0.000 + 1A -> 3A 0.70749 + 1B -> 3B 0.70749 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.8571 eV 104.57 nm f=0.1009 =0.000 + 1A -> 2A 0.10480 + 1A -> 4A 0.70780 + 1B -> 2B 0.10480 + 1B -> 4B 0.70780 + 1A <- 2A -0.10790 + 1B <- 2B -0.10790 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.8630 eV 89.44 nm f=0.0000 =2.000 + 1A -> 5A 0.70649 + 1B -> 5B -0.70649 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3783 eV 86.23 nm f=0.0000 =2.000 + 1A -> 6A 0.54533 + 1A -> 7A -0.45013 + 1B -> 6B -0.54533 + 1B -> 7B 0.45012 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3783 eV 86.23 nm f=0.0000 =2.000 + 1A -> 6A 0.45013 + 1A -> 7A 0.54533 + 1B -> 6B -0.45012 + 1B -> 7B -0.54533 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.6090 eV 79.43 nm f=0.0000 =0.000 + 1A -> 5A 0.70691 + 1B -> 5B 0.70691 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:46:25 2021, MaxMem= 33554432 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 64 6.991987 + Leave Link 108 at Mon Jan 11 09:46:25 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 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 Mon Jan 11 09:46:26 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 0.1430208672 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:46:26 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= 1.79D-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 Mon Jan 11 09:46:26 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:46:26 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:46:26 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.935610280538435 + Leave Link 401 at Mon Jan 11 09:46:27 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=8159991. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.877209917960285 + DIIS: error= 9.13D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.877209917960285 IErMin= 1 ErrMin= 9.13D-05 + ErrMax= 9.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-07 BMatP= 6.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.225 Goal= None Shift= 0.000 + Gap= 1.225 Goal= None Shift= 0.000 + RMSDP=1.35D-05 MaxDP=3.26D-04 OVMax= 5.10D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.877210251976727 Delta-E= -0.000000334016 Rises=F Damp=F + DIIS: error= 5.84D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.877210251976727 IErMin= 2 ErrMin= 5.84D-06 + ErrMax= 5.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 6.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.347D-01 0.103D+01 + Coeff: -0.347D-01 0.103D+01 + Gap= 0.083 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.43D-06 MaxDP=2.93D-05 DE=-3.34D-07 OVMax= 3.32D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.877213782550734 Delta-E= -0.000003530574 Rises=F Damp=F + DIIS: error= 5.80D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.877213782550734 IErMin= 1 ErrMin= 5.80D-05 + ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 1.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.083 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.43D-06 MaxDP=2.93D-05 DE=-3.53D-06 OVMax= 5.09D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.877213799701573 Delta-E= -0.000000017151 Rises=F Damp=F + DIIS: error= 2.03D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.877213799701573 IErMin= 2 ErrMin= 2.03D-06 + ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 1.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-01 0.103D+01 + Coeff: -0.279D-01 0.103D+01 + Gap= 0.083 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=3.69D-07 MaxDP=5.26D-06 DE=-1.72D-08 OVMax= 7.34D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.877213799692617 Delta-E= 0.000000000009 Rises=F Damp=F + DIIS: error= 1.59D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.877213799701573 IErMin= 3 ErrMin= 1.59D-06 + ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 1.81D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-01 0.459D+00 0.554D+00 + Coeff: -0.126D-01 0.459D+00 0.554D+00 + Gap= 0.083 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.70D-07 MaxDP=3.97D-06 DE= 8.96D-12 OVMax= 2.12D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.877213799471151 Delta-E= 0.000000000221 Rises=F Damp=F + DIIS: error= 4.14D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin=-0.877213799701573 IErMin= 3 ErrMin= 1.59D-06 + ErrMax= 4.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 4.75D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.897D-03-0.394D-01 0.749D+00 0.290D+00 + Coeff: 0.897D-03-0.394D-01 0.749D+00 0.290D+00 + Gap= 0.083 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=1.23D-07 MaxDP=2.88D-06 DE= 2.21D-10 OVMax= 1.54D-05 + + Cycle 7 Pass 1 IDiag 1: + E=-0.877213799730831 Delta-E= -0.000000000260 Rises=F Damp=F + DIIS: error= 1.68D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.877213799730831 IErMin= 5 ErrMin= 1.68D-09 + ErrMax= 1.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-17 BMatP= 4.75D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.582D-04 0.268D-02-0.547D-01-0.211D-01 0.107D+01 + Coeff: -0.582D-04 0.268D-02-0.547D-01-0.211D-01 0.107D+01 + Gap= 0.083 Goal= None Shift= 0.000 + Gap= 0.083 Goal= None Shift= 0.000 + RMSDP=2.41D-10 MaxDP=3.20D-09 DE=-2.60D-10 OVMax= 4.30D-09 + + SCF Done: E(UBHandHLYP) = -0.877213799731 A.U. after 7 cycles + NFock= 7 Conv=0.24D-09 -V/T= 2.1304 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.760260281532D-01 PE=-2.059800495465D+00 EE= 2.635398003943D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:46:28 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 0.12346338D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.83052831D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12346338D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.83052831D-01 + + Leave Link 801 at Mon Jan 11 09:46:28 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 8 was old state 9 + New state 9 was old state 8 + Excitation Energies [eV] at current iteration: + Root 1 : -1.543488939581615 + Root 2 : 2.012108748447818 + Root 3 : 8.983546344963603 + Root 4 : 10.413108570272640 + Root 5 : 10.841362773536800 + Root 6 : 11.857988274779680 + Root 7 : 13.925040132248060 + Root 8 : 14.379203729702190 + Root 9 : 14.379203729703020 + Root 10 : 15.669749949027190 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.159457497197185 + Root 9 not converged, maximum delta is 0.159457497197039 + Root 10 not converged, maximum delta is 0.001000462342300 + Excitation Energies [eV] at current iteration: + Root 1 : -1.543488667265256 Change is 0.000000272316359 + Root 2 : 2.012066677054016 Change is -0.000042071393802 + Root 3 : 8.983464545711813 Change is -0.000081799251788 + Root 4 : 10.412989187716410 Change is -0.000119382556229 + Root 5 : 10.841309196455860 Change is -0.000053577080941 + Root 6 : 11.857883637111990 Change is -0.000104637667697 + Root 7 : 13.924830058870310 Change is -0.000210073377756 + Root 8 : 14.379110565526360 Change is -0.000093164175832 + Root 9 : 14.379110565527000 Change is -0.000093164176022 + Root 10 : 15.669499845779350 Change is -0.000250103247840 + Iteration 3 Dimension 46 NMult 40 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.140570208567070 + Root 9 not converged, maximum delta is 0.140570208566800 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.543488667264883 Change is 0.000000000000373 + Root 2 : 2.012066677053893 Change is -0.000000000000123 + Root 3 : 8.983464545711813 Change is 0.000000000000000 + Root 4 : 10.412989187716410 Change is 0.000000000000000 + Root 5 : 10.841309173857490 Change is -0.000000022598375 + Root 6 : 11.857883637111940 Change is -0.000000000000048 + Root 7 : 13.924830058870340 Change is 0.000000000000036 + Root 8 : 14.379110473031700 Change is -0.000000092494656 + Root 9 : 14.379110473032130 Change is -0.000000092494867 + Root 10 : 15.669499386878660 Change is -0.000000458900698 + Iteration 4 Dimension 48 NMult 46 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.049098496912664 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.049098496912518 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.543488667264883 Change is 0.000000000000000 + Root 2 : 2.012066677053852 Change is -0.000000000000041 + Root 3 : 8.983464545711804 Change is -0.000000000000009 + Root 4 : 10.412989187716410 Change is 0.000000000000000 + Root 5 : 10.841309173858260 Change is 0.000000000000773 + Root 6 : 11.857883637111950 Change is 0.000000000000014 + Root 7 : 13.924830058870340 Change is 0.000000000000000 + Root 8 : 14.379110470656460 Change is -0.000000002375670 + Root 9 : 14.379110470656550 Change is -0.000000002375157 + Root 10 : 15.669499386878440 Change is -0.000000000000221 + Iteration 5 Dimension 50 NMult 48 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.180890781439112 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.180890781439297 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.543488667264830 Change is 0.000000000000053 + Root 2 : 2.012066677053893 Change is 0.000000000000041 + Root 3 : 8.983464545711842 Change is 0.000000000000036 + Root 4 : 10.412989187716350 Change is -0.000000000000063 + Root 5 : 10.841309173858220 Change is -0.000000000000038 + Root 6 : 11.857883637111970 Change is 0.000000000000014 + Root 7 : 13.924830058870280 Change is -0.000000000000066 + Root 8 : 14.379110470296040 Change is -0.000000000360510 + Root 9 : 14.379110470296640 Change is -0.000000000359819 + Root 10 : 15.669499386878480 Change is 0.000000000000042 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.792 Y2= 0.792 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 2.155 Y2= 1.155 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-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= 1.016 Y2= 0.016 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.025 Y2= 0.025 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.9770 3.9085 0.1927 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5855 0.3428 0.0996 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1289 0.0166 0.1497 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1893 0.0358 0.0548 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 + 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 -0.9010 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 -0.7301 -0.7301 0.2398 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3235 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 0.2121 0.2121 4.3225 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2548 0.2548 0.1698 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1108 0.1108 0.0739 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.5435 eV -803.27 nm f=-0.0000 =2.000 + 1A -> 2A -0.94468 + 1B -> 2B 0.94468 + 1A <- 2A 0.62849 + 1B <- 2B -0.62849 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.933935967011 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 2.0121 eV 616.20 nm f=0.1927 =0.000 + 1A -> 2A 1.03713 + 1B -> 2B 1.03713 + 1A <- 2A -0.75861 + 1B <- 2B -0.75861 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 8.9835 eV 138.01 nm f=0.0000 =2.000 + 1A -> 3A -0.70625 + 1B -> 3B 0.70625 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.4130 eV 119.07 nm f=0.0000 =2.000 + 1A -> 2A -0.10036 + 1A -> 4A 0.70421 + 1B -> 2B 0.10036 + 1B -> 4B -0.70421 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 10.8413 eV 114.36 nm f=0.0000 =0.000 + 1A -> 3A 0.70753 + 1B -> 3B 0.70753 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.8579 eV 104.56 nm f=0.0996 =0.000 + 1A -> 2A 0.10556 + 1A -> 4A 0.70781 + 1B -> 2B 0.10556 + 1B -> 4B 0.70781 + 1A <- 2A -0.10866 + 1B <- 2B -0.10866 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.9248 eV 89.04 nm f=0.0000 =2.000 + 1A -> 5A 0.70658 + 1B -> 5B -0.70658 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3791 eV 86.23 nm f=0.0000 =2.000 + 1A -> 6A 0.56200 + 1A -> 7A -0.42913 + 1B -> 6B -0.46069 + 1B -> 7B 0.53644 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3791 eV 86.23 nm f=0.0000 =2.000 + 1A -> 6A 0.42913 + 1A -> 7A 0.56200 + 1B -> 6B -0.53644 + 1B -> 7B -0.46069 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.6695 eV 79.12 nm f=0.0000 =0.000 + 1A -> 5A 0.70695 + 1B -> 5B 0.70695 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:46:33 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 Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.750000( 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 Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1411139223 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.79D-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 Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.935033998650008 + Leave Link 401 at Mon Jan 11 09:46:34 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=8159991. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.876037553793983 + DIIS: error= 8.72D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.876037553793983 IErMin= 1 ErrMin= 8.72D-05 + ErrMax= 8.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-07 BMatP= 5.92D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.224 Goal= None Shift= 0.000 + Gap= 1.224 Goal= None Shift= 0.000 + RMSDP=1.28D-05 MaxDP=3.05D-04 OVMax= 4.81D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.876037856189385 Delta-E= -0.000000302395 Rises=F Damp=F + DIIS: error= 5.53D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.876037856189385 IErMin= 2 ErrMin= 5.53D-06 + ErrMax= 5.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 5.92D-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= 0.081 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=2.76D-05 DE=-3.02D-07 OVMax= 3.24D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.876041262297579 Delta-E= -0.000003406108 Rises=F Damp=F + DIIS: error= 6.33D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.876041262297579 IErMin= 1 ErrMin= 6.33D-05 + ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 1.95D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.081 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=2.76D-05 DE=-3.41D-06 OVMax= 4.85D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.876041280287313 Delta-E= -0.000000017990 Rises=F Damp=F + DIIS: error= 2.10D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.876041280287313 IErMin= 2 ErrMin= 2.10D-06 + ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 1.95D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D-01 0.103D+01 + Coeff: -0.256D-01 0.103D+01 + Gap= 0.081 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=3.19D-07 MaxDP=4.35D-06 DE=-1.80D-08 OVMax= 2.07D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.876041280311649 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 6.78D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.876041280311649 IErMin= 3 ErrMin= 6.78D-08 + ErrMax= 6.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 1.82D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.935D-03-0.456D-01 0.104D+01 + Coeff: 0.935D-03-0.456D-01 0.104D+01 + Gap= 0.081 Goal= None Shift= 0.000 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=6.02D-09 MaxDP=8.50D-08 DE=-2.43D-11 OVMax= 6.76D-08 + + SCF Done: E(UBHandHLYP) = -0.876041280312 A.U. after 5 cycles + NFock= 5 Conv=0.60D-08 -V/T= 2.1264 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.777499267655D-01 PE=-2.056941878131D+00 EE= 2.620367487637D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:46:35 2021, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12342288D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.81399480D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12342288D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.81399480D-01 + + Leave Link 801 at Mon Jan 11 09:46:35 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.499752986285205 + Root 2 : 1.951471453694485 + Root 3 : 8.962585743218645 + Root 4 : 10.405389098990800 + Root 5 : 10.810178382246780 + Root 6 : 11.860048415661490 + Root 7 : 13.980186764479970 + Root 8 : 14.378950891866430 + Root 9 : 14.378950891868260 + Root 10 : 15.723321630527450 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.183974280878751 + Root 9 not converged, maximum delta is 0.183974280878690 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.499748058251538 Change is 0.000004928033667 + Root 2 : 1.951429493376399 Change is -0.000041960318086 + Root 3 : 8.962504923373865 Change is -0.000080819844779 + Root 4 : 10.405290729923140 Change is -0.000098369067664 + Root 5 : 10.810127682315700 Change is -0.000050699931085 + Root 6 : 11.859959131103410 Change is -0.000089284558083 + Root 7 : 13.980015059843610 Change is -0.000171704636358 + Root 8 : 14.378894822130040 Change is -0.000056069736393 + Root 9 : 14.378894822131180 Change is -0.000056069737084 + Root 10 : 15.723107313240220 Change is -0.000214317287231 + Iteration 3 Dimension 44 NMult 40 NNew 4 + CISAX will form 4 AO SS matrices at one time. + NMat= 4 NSing= 4 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.276250698499706 + Root 9 not converged, maximum delta is 0.276250698500579 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.499748058251401 Change is 0.000000000000137 + Root 2 : 1.951429493375557 Change is -0.000000000000843 + Root 3 : 8.962504923373830 Change is -0.000000000000036 + Root 4 : 10.405290729923140 Change is 0.000000000000000 + Root 5 : 10.810127682314990 Change is -0.000000000000707 + Root 6 : 11.859959131103440 Change is 0.000000000000027 + Root 7 : 13.980015059843670 Change is 0.000000000000060 + Root 8 : 14.378894779986100 Change is -0.000000042143939 + Root 9 : 14.378894779990280 Change is -0.000000042140894 + Root 10 : 15.723107313240010 Change is -0.000000000000211 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.835 Y2= 0.835 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 2.209 Y2= 1.209 X2-Y2-1=-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= 1.003 Y2= 0.003 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.016 Y2= 0.016 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.025 Y2= 0.025 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.9687 3.8759 0.1853 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5801 0.3365 0.0978 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1236 0.0153 0.1420 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1862 0.0347 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 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 + 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 -0.8758 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 -0.7306 -0.7306 0.2209 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3197 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 0.2044 0.2044 4.3910 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2433 0.2433 0.1622 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1080 0.1080 0.0720 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.4997 eV -826.70 nm f=-0.0000 =2.000 + 1A -> 2A -0.95600 + 1B -> 2B 0.95600 + 1A <- 2A 0.64529 + 1B <- 2B -0.64529 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.931156009718 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 1.9514 eV 635.35 nm f=0.1853 =0.000 + 1A -> 2A 1.05002 + 1B -> 2B 1.05002 + 1A <- 2A -0.77614 + 1B <- 2B -0.77614 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 8.9625 eV 138.34 nm f=0.0000 =2.000 + 1A -> 3A -0.70632 + 1B -> 3B 0.70632 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.4053 eV 119.15 nm f=0.0000 =2.000 + 1A -> 2A -0.10059 + 1A -> 4A 0.70431 + 1B -> 2B 0.10059 + 1B -> 4B -0.70431 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 10.8101 eV 114.69 nm f=0.0000 =0.000 + 1A -> 3A 0.70756 + 1B -> 3B 0.70756 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.8600 eV 104.54 nm f=0.0978 =0.000 + 1A -> 2A 0.10638 + 1A -> 4A 0.70782 + 1B -> 2B 0.10638 + 1B -> 4B 0.70782 + 1A <- 2A -0.10946 + 1B <- 2B -0.10946 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 13.9800 eV 88.69 nm f=0.0000 =2.000 + 1A -> 5A 0.70666 + 1B -> 5B -0.70666 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3789 eV 86.23 nm f=0.0000 =2.000 + 1A -> 6A 0.49826 + 1A -> 7A 0.50173 + 1B -> 6B -0.50174 + 1B -> 7B -0.49825 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3789 eV 86.23 nm f=0.0000 =2.000 + 1A -> 6A 0.50173 + 1A -> 7A -0.49826 + 1B -> 6B 0.49825 + 1B -> 7B -0.50174 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.7231 eV 78.85 nm f=0.0000 =0.000 + 1A -> 5A 0.70698 + 1B -> 5B 0.70698 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 3.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 66 7.180959 + Leave Link 108 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 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 Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1392571602 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.79D-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 Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.934493694549223 + Leave Link 401 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8159991. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.874918032193419 + DIIS: error= 8.08D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.874918032193419 IErMin= 1 ErrMin= 8.08D-05 + ErrMax= 8.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-07 BMatP= 5.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.223 Goal= None Shift= 0.000 + Gap= 1.223 Goal= None Shift= 0.000 + RMSDP=1.22D-05 MaxDP=2.86D-04 OVMax= 4.55D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.874918306824344 Delta-E= -0.000000274631 Rises=F Damp=F + DIIS: error= 5.39D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.874918306824344 IErMin= 2 ErrMin= 5.39D-06 + ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 5.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.373D-01 0.104D+01 + Coeff: -0.373D-01 0.104D+01 + Gap= 0.080 Goal= None Shift= 0.000 + Gap= 0.080 Goal= None Shift= 0.000 + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV. + RMSDP=1.34D-06 MaxDP=2.61D-05 DE=-2.75D-07 OVMax= 3.17D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.874920985175173 Delta-E= -0.000002678351 Rises=F Damp=F + DIIS: error= 6.97D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.874920985175173 IErMin= 1 ErrMin= 6.97D-05 + ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 2.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.080 Goal= None Shift= 0.000 + Gap= 0.080 Goal= None Shift= 0.000 + RMSDP=1.34D-06 MaxDP=2.61D-05 DE=-2.68D-06 OVMax= 4.55D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.874921003555640 Delta-E= -0.000000018380 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.874921003555640 IErMin= 2 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 2.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.238D-01 0.102D+01 + Coeff: -0.238D-01 0.102D+01 + Gap= 0.080 Goal= None Shift= 0.000 + Gap= 0.080 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=3.73D-06 DE=-1.84D-08 OVMax= 2.44D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.874921003575654 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 3.69D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.874921003575654 IErMin= 3 ErrMin= 3.69D-07 + ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-12 BMatP= 1.88D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.311D-03 0.448D-02 0.996D+00 + Coeff: -0.311D-03 0.448D-02 0.996D+00 + Gap= 0.080 Goal= None Shift= 0.000 + Gap= 0.080 Goal= None Shift= 0.000 + RMSDP=7.38D-08 MaxDP=1.76D-06 DE=-2.00D-11 OVMax= 9.23D-06 + + Cycle 6 Pass 1 IDiag 1: + E=-0.874921003509097 Delta-E= 0.000000000067 Rises=F Damp=F + DIIS: error= 2.14D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin=-0.874921003575654 IErMin= 3 ErrMin= 3.69D-07 + ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-11 BMatP= 2.70D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.758D-03-0.405D-01 0.886D+00 0.154D+00 + Coeff: 0.758D-03-0.405D-01 0.886D+00 0.154D+00 + Gap= 0.080 Goal= None Shift= 0.000 + Gap= 0.080 Goal= None Shift= 0.000 + RMSDP=6.30D-08 MaxDP=1.48D-06 DE= 6.66D-11 OVMax= 7.87D-06 + + Cycle 7 Pass 1 IDiag 1: + E=-0.874921003577715 Delta-E= -0.000000000069 Rises=F Damp=F + DIIS: error= 1.30D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.874921003577715 IErMin= 5 ErrMin= 1.30D-09 + ErrMax= 1.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-17 BMatP= 2.70D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.479D-04 0.260D-02-0.608D-01-0.992D-02 0.107D+01 + Coeff: -0.479D-04 0.260D-02-0.608D-01-0.992D-02 0.107D+01 + Gap= 0.080 Goal= None Shift= 0.000 + Gap= 0.080 Goal= None Shift= 0.000 + RMSDP=2.31D-10 MaxDP=5.43D-09 DE=-6.86D-11 OVMax= 6.15D-09 + + SCF Done: E(UBHandHLYP) = -0.874921003578 A.U. after 7 cycles + NFock= 7 Conv=0.23D-09 -V/T= 2.1225 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.794277245973D-01 PE=-2.054189037044D+00 EE= 2.605831487141D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:46:41 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 0.12340666D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.79811258D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12340666D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.79811258D-01 + + Leave Link 801 at Mon Jan 11 09:46:41 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.456956704421969 + Root 2 : 1.892470653512065 + Root 3 : 8.944520923851853 + Root 4 : 10.398147192169550 + Root 5 : 10.782047246622240 + Root 6 : 11.863118885807030 + Root 7 : 14.028941520780540 + Root 8 : 14.377799452627110 + Root 9 : 14.377799452629480 + Root 10 : 15.770226284798730 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.397748381964348 + Root 9 not converged, maximum delta is 0.397748381967822 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.456955082406504 Change is 0.000001622015465 + Root 2 : 1.892428907632774 Change is -0.000041745879291 + Root 3 : 8.944440846429456 Change is -0.000080077422396 + Root 4 : 10.398064422901970 Change is -0.000082769267580 + Root 5 : 10.781998705313270 Change is -0.000048541308968 + Root 6 : 11.863042768552890 Change is -0.000076117254142 + Root 7 : 14.028804734093770 Change is -0.000136786686771 + Root 8 : 14.377770230533000 Change is -0.000029222094107 + Root 9 : 14.377770230533410 Change is -0.000029222096068 + Root 10 : 15.770045731031970 Change is -0.000180553766760 + Iteration 3 Dimension 44 NMult 40 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 0.061487595450280 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.061487595436156 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.456955082406814 Change is -0.000000000000310 + Root 2 : 1.892428907632860 Change is 0.000000000000087 + Root 3 : 8.944440846429428 Change is -0.000000000000029 + Root 4 : 10.398064422901940 Change is -0.000000000000032 + Root 5 : 10.781998705313210 Change is -0.000000000000062 + Root 6 : 11.863042768552940 Change is 0.000000000000048 + Root 7 : 14.028804734093750 Change is -0.000000000000024 + Root 8 : 14.377770199251220 Change is -0.000000031282188 + Root 9 : 14.377770199251500 Change is -0.000000031281499 + Root 10 : 15.770045731033970 Change is 0.000000000002000 + 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. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.103859943069674 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.103859943081994 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.456955082406589 Change is 0.000000000000226 + Root 2 : 1.892428907632643 Change is -0.000000000000217 + Root 3 : 8.944440846429373 Change is -0.000000000000054 + Root 4 : 10.398064422901960 Change is 0.000000000000023 + Root 5 : 10.781998705313290 Change is 0.000000000000085 + Root 6 : 11.863042768552950 Change is 0.000000000000008 + Root 7 : 14.028804734093740 Change is -0.000000000000006 + Root 8 : 14.377770198041440 Change is -0.000000001210060 + Root 9 : 14.377770198041440 Change is -0.000000001209782 + Root 10 : 15.770045731033980 Change is 0.000000000000012 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.879 Y2= 0.879 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 2.265 Y2= 1.265 X2-Y2-1=-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= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.017 Y2= 0.017 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.026 Y2= 0.026 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.9601 3.8422 0.1781 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5733 0.3287 0.0955 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 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 -0.1185 0.0140 0.1345 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1827 0.0334 0.0510 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -0.8507 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 -0.7313 -0.7313 0.2000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3117 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 0.1966 0.1966 4.4589 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2322 0.2322 0.1548 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1047 0.1047 0.0698 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.4570 eV -850.98 nm f=-0.0000 =2.000 + 1A -> 2A -0.96760 + 1B -> 2B 0.96760 + 1A <- 2A 0.66227 + 1B <- 2B -0.66227 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.928463119990 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 1.8924 eV 655.16 nm f=0.1781 =0.000 + 1A -> 2A 1.06323 + 1B -> 2B 1.06323 + 1A <- 2A -0.79392 + 1B <- 2B -0.79392 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 8.9444 eV 138.62 nm f=0.0000 =2.000 + 1A -> 3A -0.70638 + 1B -> 3B 0.70638 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.3981 eV 119.24 nm f=0.0000 =2.000 + 1A -> 2A -0.10086 + 1A -> 4A 0.70441 + 1B -> 2B 0.10086 + 1B -> 4B -0.70441 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 10.7820 eV 114.99 nm f=0.0000 =0.000 + 1A -> 3A 0.70760 + 1B -> 3B 0.70760 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.8630 eV 104.51 nm f=0.0955 =0.000 + 1A -> 2A 0.10724 + 1A -> 4A 0.70783 + 1B -> 2B 0.10724 + 1B -> 4B 0.70783 + 1A <- 2A -0.11029 + 1B <- 2B -0.11029 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.0288 eV 88.38 nm f=0.0000 =2.000 + 1A -> 5A 0.70672 + 1B -> 5B -0.70672 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3778 eV 86.23 nm f=0.0000 =2.000 + 1A -> 6A -0.65240 + 1A -> 7A -0.27271 + 1B -> 6B 0.65240 + 1B -> 7B 0.27271 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3778 eV 86.23 nm f=0.0000 =2.000 + 1A -> 6A -0.27271 + 1A -> 7A 0.65240 + 1B -> 6B 0.27271 + 1B -> 7B -0.65240 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.7700 eV 78.62 nm f=0.0000 =0.000 + 1A -> 5A 0.70701 + 1B -> 5B 0.70701 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:46:45 2021, MaxMem= 33554432 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 67 7.275446 + Leave Link 108 at Mon Jan 11 09:46:45 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 3.850000( 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 Mon Jan 11 09:46:45 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 0.1374486256 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:46:45 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= 1.80D-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 Mon Jan 11 09:46:45 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:46:46 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:46:46 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.933987606181922 + Leave Link 401 at Mon Jan 11 09:46:46 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=8159991. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.873848509080468 + DIIS: error= 7.50D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.873848509080468 IErMin= 1 ErrMin= 7.50D-05 + ErrMax= 7.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-07 BMatP= 5.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.223 Goal= None Shift= 0.000 + Gap= 1.223 Goal= None Shift= 0.000 + RMSDP=1.19D-05 MaxDP=2.69D-04 OVMax= 4.32D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.873848759285581 Delta-E= -0.000000250205 Rises=F Damp=F + DIIS: error= 5.66D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.873848759285581 IErMin= 2 ErrMin= 5.66D-06 + ErrMax= 5.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 5.55D-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= 0.078 Goal= None Shift= 0.000 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=1.32D-06 MaxDP=2.48D-05 DE=-2.50D-07 OVMax= 3.12D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.873850370637705 Delta-E= -0.000001611352 Rises=F Damp=F + DIIS: error= 7.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.873850370637705 IErMin= 1 ErrMin= 7.66D-05 + ErrMax= 7.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 2.43D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=1.32D-06 MaxDP=2.48D-05 DE=-1.61D-06 OVMax= 4.12D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.873850387871995 Delta-E= -0.000000017234 Rises=F Damp=F + DIIS: error= 2.23D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.873850387871995 IErMin= 2 ErrMin= 2.23D-06 + ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 2.43D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D-01 0.102D+01 + Coeff: -0.230D-01 0.102D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=1.82D-07 MaxDP=2.63D-06 DE=-1.72D-08 OVMax= 1.92D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.873850387893798 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 7.74D-08 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.873850387893798 IErMin= 3 ErrMin= 7.74D-08 + ErrMax= 7.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 1.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.918D-03-0.522D-01 0.105D+01 + Coeff: 0.918D-03-0.522D-01 0.105D+01 + Gap= 0.078 Goal= None Shift= 0.000 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=3.78D-09 MaxDP=7.92D-08 DE=-2.18D-11 OVMax= 1.17D-07 + + SCF Done: E(UBHandHLYP) = -0.873850387894 A.U. after 5 cycles + NFock= 5 Conv=0.38D-08 -V/T= 2.1188 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.810585826862D-01 PE=-2.051534303398D+00 EE= 2.591767072100D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:46:47 2021, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12343203D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.78284985D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12343203D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.78284985D-01 + + Leave Link 801 at Mon Jan 11 09:46:47 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.415098289252661 + Root 2 : 1.835061309638648 + Root 3 : 8.929209205404325 + Root 4 : 10.391125468094500 + Root 5 : 10.756894104946620 + Root 6 : 11.866877998679260 + Root 7 : 14.071639058527610 + Root 8 : 14.375898148658110 + Root 9 : 14.375898148659160 + Root 10 : 15.810781486745440 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.502745187356762 + Root 9 not converged, maximum delta is 0.502745187354467 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.415100464732923 Change is -0.000002175480262 + Root 2 : 1.835019900984471 Change is -0.000041408654177 + Root 3 : 8.929129840540876 Change is -0.000079364863448 + Root 4 : 10.391052898241450 Change is -0.000072569853044 + Root 5 : 10.756847193891580 Change is -0.000046911055040 + Root 6 : 11.866812544331830 Change is -0.000065454347430 + Root 7 : 14.071532150335760 Change is -0.000106908191845 + Root 8 : 14.375863022259420 Change is -0.000035126398684 + Root 9 : 14.375863022259580 Change is -0.000035126399582 + Root 10 : 15.810648932599170 Change is -0.000132554146263 + Iteration 3 Dimension 44 NMult 40 NNew 4 + CISAX will form 4 AO SS matrices at one time. + NMat= 4 NSing= 4 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.435790654586396 + Root 9 not converged, maximum delta is 0.435790654585951 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.415100464732865 Change is 0.000000000000058 + Root 2 : 1.835019900985322 Change is 0.000000000000851 + Root 3 : 8.929129840540821 Change is -0.000000000000056 + Root 4 : 10.391052898241390 Change is -0.000000000000063 + Root 5 : 10.756847193891270 Change is -0.000000000000307 + Root 6 : 11.866812544331690 Change is -0.000000000000139 + Root 7 : 14.071532150335800 Change is 0.000000000000036 + Root 8 : 14.375862979728590 Change is -0.000000042530833 + Root 9 : 14.375862979730150 Change is -0.000000042529428 + Root 10 : 15.810648932600380 Change is 0.000000000001205 + 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. + New state 8 was old state 9 + Root 8 not converged, maximum delta is 0.391268369952563 + New state 9 was old state 8 + Root 9 not converged, maximum delta is 0.391268369952268 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.415100464732865 Change is 0.000000000000000 + Root 2 : 1.835019900985143 Change is -0.000000000000179 + Root 3 : 8.929129840540847 Change is 0.000000000000027 + Root 4 : 10.391052898241450 Change is 0.000000000000056 + Root 5 : 10.756847193891290 Change is 0.000000000000017 + Root 6 : 11.866812544331760 Change is 0.000000000000076 + Root 7 : 14.071532150335770 Change is -0.000000000000030 + Root 8 : 14.375862957380040 Change is -0.000000022350115 + Root 9 : 14.375862957380580 Change is -0.000000022348006 + Root 10 : 15.810648932600320 Change is -0.000000000000063 + Iteration 5 Dimension 48 NMult 46 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.025806540363873 + Root 9 not converged, maximum delta is 0.025806540363842 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.415100464733998 Change is -0.000000000001133 + Root 2 : 1.835019900985053 Change is -0.000000000000089 + Root 3 : 8.929129840540821 Change is -0.000000000000027 + Root 4 : 10.391052898241450 Change is 0.000000000000008 + Root 5 : 10.756847193891330 Change is 0.000000000000038 + Root 6 : 11.866812544331680 Change is -0.000000000000083 + Root 7 : 14.071532150335780 Change is 0.000000000000012 + Root 8 : 14.375862957215940 Change is -0.000000000164102 + Root 9 : 14.375862957216390 Change is -0.000000000164189 + Root 10 : 15.810648932600300 Change is -0.000000000000015 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.925 Y2= 0.925 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 2.323 Y2= 1.323 X2-Y2-1=-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= 1.003 Y2= 0.003 X2-Y2-1=-8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.017 Y2= 0.017 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.026 Y2= 0.026 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-7.77D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.9512 3.8073 0.1712 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5651 0.3194 0.0929 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1135 0.0129 0.1273 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1786 0.0319 0.0488 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -0.8257 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 -0.7322 -0.7322 0.1774 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2993 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 0.1888 0.1888 4.5262 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2214 0.2214 0.1476 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.1009 0.1009 0.0673 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.4151 eV -876.15 nm f=-0.0000 =2.000 + 1A -> 2A -0.97949 + 1B -> 2B 0.97949 + 1A <- 2A 0.67945 + 1B <- 2B -0.67945 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.925854375342 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 1.8350 eV 675.66 nm f=0.1712 =0.000 + 1A -> 2A 1.07676 + 1B -> 2B 1.07676 + 1A <- 2A -0.81196 + 1B <- 2B -0.81196 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 8.9291 eV 138.85 nm f=0.0000 =2.000 + 1A -> 3A -0.70642 + 1B -> 3B 0.70642 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.3911 eV 119.32 nm f=0.0000 =2.000 + 1A -> 2A -0.10116 + 1A -> 4A 0.70450 + 1B -> 2B 0.10116 + 1B -> 4B -0.70450 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 10.7568 eV 115.26 nm f=0.0000 =0.000 + 1A -> 3A 0.70762 + 1B -> 3B 0.70762 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.8668 eV 104.48 nm f=0.0929 =0.000 + 1A -> 2A 0.10815 + 1A -> 4A 0.70784 + 1B -> 2B 0.10815 + 1B -> 4B 0.70784 + 1A <- 2A -0.11116 + 1B <- 2B -0.11116 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.0715 eV 88.11 nm f=0.0000 =2.000 + 1A -> 5A 0.70677 + 1B -> 5B -0.70677 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3759 eV 86.24 nm f=0.0000 =2.000 + 1A -> 6A -0.69744 + 1A -> 7A -0.11655 + 1B -> 6B 0.11653 + 1B -> 7B 0.69744 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3759 eV 86.24 nm f=0.0000 =2.000 + 1A -> 6A -0.11655 + 1A -> 7A 0.69744 + 1B -> 6B -0.69744 + 1B -> 7B 0.11653 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.8106 eV 78.42 nm f=0.0000 =0.000 + 1A -> 5A 0.70703 + 1B -> 5B 0.70703 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 68 7.369932 + Leave Link 108 at Mon Jan 11 09:46:52 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 3.900000( 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 Mon Jan 11 09:46:52 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 0.1356864637 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:46:52 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= 1.80D-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 Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.933512999185753 + Leave Link 401 at Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8159991. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.872826240150281 + DIIS: error= 7.63D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.872826240150281 IErMin= 1 ErrMin= 7.63D-05 + ErrMax= 7.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 5.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.222 Goal= None Shift= 0.000 + Gap= 1.222 Goal= None Shift= 0.000 + RMSDP=1.22D-05 MaxDP=2.53D-04 OVMax= 4.12D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.872826469293877 Delta-E= -0.000000229144 Rises=F Damp=F + DIIS: error= 5.88D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.872826469293877 IErMin= 2 ErrMin= 5.88D-06 + ErrMax= 5.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 5.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.408D-01 0.104D+01 + Coeff: -0.408D-01 0.104D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.077 Goal= None Shift= 0.000 + RMSDP=1.33D-06 MaxDP=2.37D-05 DE=-2.29D-07 OVMax= 3.09D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.872826960016700 Delta-E= -0.000000490723 Rises=F Damp=F + DIIS: error= 7.76D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.872826960016700 IErMin= 1 ErrMin= 7.76D-05 + ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 2.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.077 Goal= None Shift= 0.000 + RMSDP=1.33D-06 MaxDP=2.37D-05 DE=-4.91D-07 OVMax= 3.72D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.872826974585783 Delta-E= -0.000000014569 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.872826974585783 IErMin= 2 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 2.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.236D-01 0.102D+01 + Coeff: -0.236D-01 0.102D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.077 Goal= None Shift= 0.000 + RMSDP=1.63D-07 MaxDP=3.97D-06 DE=-1.46D-08 OVMax= 1.69D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.872826974383741 Delta-E= 0.000000000202 Rises=F Damp=F + DIIS: error= 3.95D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.872826974585783 IErMin= 2 ErrMin= 2.19D-06 + ErrMax= 3.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 2.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-01 0.739D+00 0.278D+00 + Coeff: -0.172D-01 0.739D+00 0.278D+00 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.077 Goal= None Shift= 0.000 + RMSDP=2.30D-07 MaxDP=5.46D-06 DE= 2.02D-10 OVMax= 2.87D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.872826974390625 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 3.89D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin=-0.872826974585783 IErMin= 2 ErrMin= 2.19D-06 + ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 2.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.873D-03-0.507D-01 0.517D+00 0.533D+00 + Coeff: 0.873D-03-0.507D-01 0.517D+00 0.533D+00 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.077 Goal= None Shift= 0.000 + RMSDP=1.14D-07 MaxDP=2.78D-06 DE=-6.88D-12 OVMax= 1.42D-05 + + Cycle 7 Pass 1 IDiag 1: + E=-0.872826974616974 Delta-E= -0.000000000226 Rises=F Damp=F + DIIS: error= 2.06D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.872826974616974 IErMin= 5 ErrMin= 2.06D-09 + ErrMax= 2.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-16 BMatP= 2.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.565D-04 0.341D-02-0.399D-01-0.409D-01 0.108D+01 + Coeff: -0.565D-04 0.341D-02-0.399D-01-0.409D-01 0.108D+01 + Gap= 0.077 Goal= None Shift= 0.000 + Gap= 0.077 Goal= None Shift= 0.000 + RMSDP=4.24D-10 MaxDP=8.83D-09 DE=-2.26D-10 OVMax= 7.18D-09 + + SCF Done: E(UBHandHLYP) = -0.872826974617 A.U. after 7 cycles + NFock= 7 Conv=0.42D-09 -V/T= 2.1152 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.826418862369D-01 PE=-2.048970619775D+00 EE= 2.578152951801D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:46:54 2021, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12344994D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.76817652D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12344994D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.76817652D-01 + + Leave Link 801 at Mon Jan 11 09:46:54 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -1.374156697950563 + Root 2 : 1.779200555346426 + Root 3 : 8.916509980062555 + Root 4 : 10.384058495808270 + Root 5 : 10.734633891634390 + Root 6 : 11.870980534110070 + Root 7 : 14.108678504382960 + Root 8 : 14.373308732177510 + Root 9 : 14.373308732179200 + Root 10 : 15.845447224213900 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.078639235736769 + Root 9 not converged, maximum delta is 0.078639235736751 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.374172390340823 Change is -0.000015692390259 + Root 2 : 1.779159605747975 Change is -0.000040949598451 + Root 3 : 8.916431444567108 Change is -0.000078535495447 + Root 4 : 10.383990362124890 Change is -0.000068133683374 + Root 5 : 10.734588694833760 Change is -0.000045196800633 + Root 6 : 11.870923106838690 Change is -0.000057427271385 + Root 7 : 14.108596205417000 Change is -0.000082298965951 + Root 8 : 14.373291061590130 Change is -0.000017670587383 + Root 9 : 14.373291061591730 Change is -0.000017670587462 + Root 10 : 15.845333285839560 Change is -0.000113938374341 + Iteration 3 Dimension 44 NMult 40 NNew 4 + CISAX will form 4 AO SS matrices at one time. + NMat= 4 NSing= 4 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.020304320598934 + Root 9 not converged, maximum delta is 0.020304320597904 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.374172390340883 Change is -0.000000000000060 + Root 2 : 1.779159605747651 Change is -0.000000000000324 + Root 3 : 8.916431444567081 Change is -0.000000000000027 + Root 4 : 10.383990362124830 Change is -0.000000000000063 + Root 5 : 10.734588694834190 Change is 0.000000000000429 + Root 6 : 11.870923106838690 Change is 0.000000000000000 + Root 7 : 14.108596205416980 Change is -0.000000000000027 + Root 8 : 14.373291001037140 Change is -0.000000060552983 + Root 9 : 14.373291001040980 Change is -0.000000060550754 + Root 10 : 15.845333285838000 Change is -0.000000000001556 + 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 not converged, maximum delta is 0.176101682086544 + Root 9 not converged, maximum delta is 0.176101682085932 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.374172390340674 Change is 0.000000000000209 + Root 2 : 1.779159605747697 Change is 0.000000000000046 + Root 3 : 8.916431444567090 Change is 0.000000000000009 + Root 4 : 10.383990362124790 Change is -0.000000000000039 + Root 5 : 10.734588694834200 Change is 0.000000000000008 + Root 6 : 11.870923106838680 Change is -0.000000000000008 + Root 7 : 14.108596205416980 Change is 0.000000000000000 + Root 8 : 14.373291000638330 Change is -0.000000000398815 + Root 9 : 14.373291000638770 Change is -0.000000000402204 + Root 10 : 15.845333285837980 Change is -0.000000000000021 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 1.973 Y2= 0.973 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 2.383 Y2= 1.383 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= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.017 Y2= 0.017 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.027 Y2= 0.027 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written 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 1.9420 3.7713 0.1644 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5555 0.3086 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 + 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 -0.1086 0.0118 0.1204 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1740 0.0303 0.0463 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 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 + 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 -0.7333 -0.7333 0.1534 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2826 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 0.1809 0.1809 4.5930 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2110 0.2110 0.1407 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0967 0.0967 0.0645 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.3742 eV -902.25 nm f=-0.0000 =2.000 + 1A -> 2A -0.99167 + 1B -> 2B 0.99167 + 1A <- 2A 0.69682 + 1B <- 2B -0.69682 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.923326882942 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 1.7792 eV 696.87 nm f=0.1644 =0.000 + 1A -> 2A 1.09062 + 1B -> 2B 1.09062 + 1A <- 2A -0.83026 + 1B <- 2B -0.83026 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 8.9164 eV 139.05 nm f=0.0000 =2.000 + 1A -> 3A -0.70646 + 1B -> 3B 0.70646 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.3840 eV 119.40 nm f=0.0000 =2.000 + 1A -> 2A -0.10149 + 1A -> 4A 0.70459 + 1B -> 2B 0.10149 + 1B -> 4B -0.70459 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 10.7346 eV 115.50 nm f=0.0000 =0.000 + 1A -> 3A 0.70765 + 1B -> 3B 0.70765 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.8709 eV 104.44 nm f=0.0898 =0.000 + 1A -> 2A 0.10911 + 1A -> 4A 0.70785 + 1B -> 2B 0.10911 + 1B -> 4B 0.70785 + 1A <- 2A -0.11206 + 1B <- 2B -0.11206 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.1086 eV 87.88 nm f=0.0000 =2.000 + 1A -> 5A 0.70681 + 1B -> 5B -0.70681 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3733 eV 86.26 nm f=0.0000 =2.000 + 1A -> 6A -0.67344 + 1A -> 7A -0.21559 + 1B -> 6B 0.65900 + 1B -> 7B 0.25635 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3733 eV 86.26 nm f=0.0000 =2.000 + 1A -> 6A -0.21559 + 1A -> 7A 0.67344 + 1B -> 6B 0.25635 + 1B -> 7B -0.65900 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.8453 eV 78.25 nm f=0.0000 =0.000 + 1A -> 5A 0.70705 + 1B -> 5B 0.70705 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:46:57 2021, MaxMem= 33554432 cpu: 3.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 69 7.464418 + Leave Link 108 at Mon Jan 11 09:46:57 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 3.950000( 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 Mon Jan 11 09:46:57 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 0.1339689136 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:46:57 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= 1.80D-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 Mon Jan 11 09:46:58 2021, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:46:58 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:46:58 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479198 trying DSYEV. + Harris En=-0.933067732266136 + Leave Link 401 at Mon Jan 11 09:46:58 2021, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8159936. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.871848642415969 + DIIS: error= 7.49D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.871848642415969 IErMin= 1 ErrMin= 7.49D-05 + ErrMax= 7.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-07 BMatP= 4.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.222 Goal= None Shift= 0.000 + Gap= 1.222 Goal= None Shift= 0.000 + RMSDP=1.33D-05 MaxDP=2.39D-04 OVMax= 3.95D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.871848854440912 Delta-E= -0.000000212025 Rises=F Damp=F + DIIS: error= 6.05D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.871848854440912 IErMin= 2 ErrMin= 6.05D-06 + ErrMax= 6.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 4.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.449D-01 0.104D+01 + Coeff: -0.449D-01 0.104D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.075 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=2.24D-05 DE=-2.12D-07 OVMax= 3.07D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.871848411200392 Delta-E= 0.000000443241 Rises=F Damp=F + DIIS: error= 7.15D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.871848411200392 IErMin= 1 ErrMin= 7.15D-05 + ErrMax= 7.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.075 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=2.24D-05 DE= 4.43D-07 OVMax= 3.67D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.871848422894963 Delta-E= -0.000000011695 Rises=F Damp=F + DIIS: error= 2.03D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.871848422894963 IErMin= 2 ErrMin= 2.03D-06 + ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 1.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.262D-01 0.103D+01 + Coeff: -0.262D-01 0.103D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.075 Goal= None Shift= 0.000 + RMSDP=8.73D-08 MaxDP=1.27D-06 DE=-1.17D-08 OVMax= 3.01D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.871848422927928 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 1.02D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.871848422927928 IErMin= 3 ErrMin= 1.02D-07 + ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-13 BMatP= 2.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-02-0.636D-01 0.106D+01 + Coeff: 0.113D-02-0.636D-01 0.106D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.075 Goal= None Shift= 0.000 + RMSDP=1.15D-08 MaxDP=1.68D-07 DE=-3.30D-11 OVMax= 2.18D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.871848422928037 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.39D-09 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.871848422928037 IErMin= 4 ErrMin= 2.39D-09 + ErrMax= 2.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-16 BMatP= 3.98D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.631D-04 0.385D-02-0.751D-01 0.107D+01 + Coeff: -0.631D-04 0.385D-02-0.751D-01 0.107D+01 + Gap= 0.075 Goal= None Shift= 0.000 + Gap= 0.075 Goal= None Shift= 0.000 + RMSDP=4.84D-10 MaxDP=1.07D-08 DE=-1.09D-13 OVMax= 1.19D-08 + + SCF Done: E(UBHandHLYP) = -0.871848422928 A.U. after 6 cycles + NFock= 6 Conv=0.48D-09 -V/T= 2.1118 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.841771736697D-01 PE=-2.046491286476D+00 EE= 2.564967763114D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:46:59 2021, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12346084D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.75406425D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12346084D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.75406425D-01 + + Leave Link 801 at Mon Jan 11 09:46:59 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 8 was old state 9 + New state 9 was old state 8 + Excitation Energies [eV] at current iteration: + Root 1 : -1.334145618840635 + Root 2 : 1.724847183948269 + Root 3 : 8.906286848673959 + Root 4 : 10.376682846925140 + Root 5 : 10.715177773351830 + Root 6 : 11.875073279425030 + Root 7 : 14.140503439004900 + Root 8 : 14.370204049640350 + Root 9 : 14.370204049642700 + Root 10 : 15.874663781271150 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.325110647158857 + Root 9 not converged, maximum delta is 0.325110647159253 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.334160037326137 Change is -0.000014418485502 + Root 2 : 1.724806801441408 Change is -0.000040382506861 + Root 3 : 8.906209349721317 Change is -0.000077498952643 + Root 4 : 10.376615616394660 Change is -0.000067230530482 + Root 5 : 10.715133895710530 Change is -0.000043877641296 + Root 6 : 11.875021322306310 Change is -0.000051957118719 + Root 7 : 14.140440610609410 Change is -0.000062828395490 + Root 8 : 14.370163274146950 Change is -0.000040775493392 + Root 9 : 14.370163274148110 Change is -0.000040775494586 + Root 10 : 15.874567056838740 Change is -0.000096724432415 + Iteration 3 Dimension 44 NMult 40 NNew 4 + CISAX will form 4 AO SS matrices at one time. + NMat= 4 NSing= 4 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.336608738666397 + Root 9 not converged, maximum delta is 0.336608738666088 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.334160037325644 Change is 0.000000000000493 + Root 2 : 1.724806801441551 Change is 0.000000000000143 + Root 3 : 8.906209349721344 Change is 0.000000000000027 + Root 4 : 10.376615616394640 Change is -0.000000000000024 + Root 5 : 10.715133895710120 Change is -0.000000000000414 + Root 6 : 11.875021322306210 Change is -0.000000000000104 + Root 7 : 14.140440610609430 Change is 0.000000000000021 + Root 8 : 14.370163251607880 Change is -0.000000022539074 + Root 9 : 14.370163251608180 Change is -0.000000022539935 + Root 10 : 15.874567056837250 Change is -0.000000000001489 + 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 not converged, maximum delta is 0.312776781528449 + Root 9 not converged, maximum delta is 0.312776781527757 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.334160037326075 Change is -0.000000000000431 + Root 2 : 1.724806801441313 Change is -0.000000000000238 + Root 3 : 8.906209349721353 Change is 0.000000000000009 + Root 4 : 10.376615616394630 Change is -0.000000000000008 + Root 5 : 10.715133895710060 Change is -0.000000000000062 + Root 6 : 11.875021322306160 Change is -0.000000000000048 + Root 7 : 14.140440610609430 Change is 0.000000000000000 + Root 8 : 14.370163251572030 Change is -0.000000000035851 + Root 9 : 14.370163251574870 Change is -0.000000000033304 + Root 10 : 15.874567056837200 Change is -0.000000000000042 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 2.023 Y2= 1.023 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 2.445 Y2= 1.445 X2-Y2-1=-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= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.018 Y2= 0.018 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= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.027 Y2= 0.027 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 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 1.9325 3.7344 0.1578 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5445 0.2965 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 0.0000 0.0000 0.0000 0.0000 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 -0.1039 0.0108 0.1136 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1690 0.0286 0.0436 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -0.7759 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 -0.7346 -0.7346 0.1281 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2614 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 0.1731 0.1731 4.6592 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.2009 0.2009 0.1339 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0920 0.0920 0.0613 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.3342 eV -929.31 nm f=-0.0000 =2.000 + 1A -> 2A -1.00415 + 1B -> 2B 1.00415 + 1A <- 2A 0.71440 + 1B <- 2B -0.71440 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.920877904272 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 1.7248 eV 718.83 nm f=0.1578 =0.000 + 1A -> 2A 1.10482 + 1B -> 2B 1.10482 + 1A <- 2A -0.84883 + 1B <- 2B -0.84883 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 8.9062 eV 139.21 nm f=0.0000 =2.000 + 1A -> 3A -0.70648 + 1B -> 3B 0.70648 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.3766 eV 119.48 nm f=0.0000 =2.000 + 1A -> 2A -0.10184 + 1A -> 4A 0.70467 + 1B -> 2B 0.10184 + 1B -> 4B -0.70467 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 10.7151 eV 115.71 nm f=0.0000 =0.000 + 1A -> 3A 0.70767 + 1B -> 3B 0.70767 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.8750 eV 104.41 nm f=0.0863 =0.000 + 1A -> 2A 0.11011 + 1A -> 4A 0.70786 + 1B -> 2B 0.11011 + 1B -> 4B 0.70786 + 1A <- 2A -0.11298 + 1B <- 2B -0.11298 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.1404 eV 87.68 nm f=0.0000 =2.000 + 1A -> 5A 0.70685 + 1B -> 5B -0.70685 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3702 eV 86.28 nm f=0.0000 =2.000 + 1A -> 6A -0.15804 + 1A -> 7A 0.68922 + 1B -> 6B 0.47645 + 1B -> 7B -0.52249 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3702 eV 86.28 nm f=0.0000 =2.000 + 1A -> 6A -0.68922 + 1A -> 7A -0.15804 + 1B -> 6B 0.52249 + 1B -> 7B 0.47645 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 15.8746 eV 78.10 nm f=0.0000 =0.000 + 1A -> 5A 0.70707 + 1B -> 5B 0.70707 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 3.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 70 7.558905 + Leave Link 108 at Mon Jan 11 09:47:03 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 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 Mon Jan 11 09:47:03 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 0.1322943021 Hartrees. + IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000 + ScaDFX= 0.500000 0.500000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.80D-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 Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-21053.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479198 trying DSYEV. + Harris En=-0.932651722527071 + Leave Link 401 at Mon Jan 11 09:47:04 2021, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=8159882. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 + LenX= 27342629 LenY= 27337288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E=-0.870913320782310 + DIIS: error= 7.11D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.870913320782310 IErMin= 1 ErrMin= 7.11D-05 + ErrMax= 7.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-07 BMatP= 3.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.222 Goal= None Shift= 0.000 + Gap= 1.222 Goal= None Shift= 0.000 + RMSDP=1.53D-05 MaxDP=2.25D-04 OVMax= 3.82D-04 + + Cycle 2 Pass 0 IDiag 1: + E=-0.870913519808460 Delta-E= -0.000000199026 Rises=F Damp=F + DIIS: error= 6.16D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.870913519808460 IErMin= 2 ErrMin= 6.16D-06 + ErrMax= 6.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 3.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.506D-01 0.105D+01 + Coeff: -0.506D-01 0.105D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.074 Goal= None Shift= 0.000 + RMSDP=1.42D-06 MaxDP=2.12D-05 DE=-1.99D-07 OVMax= 3.06D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 3 Pass 1 IDiag 1: + E=-0.870912493897288 Delta-E= 0.000001025911 Rises=F Damp=F + DIIS: error= 5.95D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.870912493897288 IErMin= 1 ErrMin= 5.95D-05 + ErrMax= 5.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.074 Goal= None Shift= 0.000 + RMSDP=1.42D-06 MaxDP=2.12D-05 DE= 1.03D-06 OVMax= 4.12D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.870912503945754 Delta-E= -0.000000010048 Rises=F Damp=F + DIIS: error= 1.78D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.870912503945754 IErMin= 2 ErrMin= 1.78D-06 + ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 1.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.314D-01 0.103D+01 + Coeff: -0.314D-01 0.103D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.074 Goal= None Shift= 0.000 + RMSDP=2.25D-07 MaxDP=4.75D-06 DE=-1.00D-08 OVMax= 1.68D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.870912503766110 Delta-E= 0.000000000180 Rises=F Damp=F + DIIS: error= 3.92D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin=-0.870912503945754 IErMin= 2 ErrMin= 1.78D-06 + ErrMax= 3.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 2.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.224D-01 0.723D+00 0.299D+00 + Coeff: -0.224D-01 0.723D+00 0.299D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.074 Goal= None Shift= 0.000 + RMSDP=2.55D-07 MaxDP=6.10D-06 DE= 1.80D-10 OVMax= 3.18D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.870912503648290 Delta-E= 0.000000000118 Rises=F Damp=F + DIIS: error= 4.83D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin=-0.870912503945754 IErMin= 2 ErrMin= 1.78D-06 + ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-10 BMatP= 2.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.111D-02-0.559D-01 0.578D+00 0.476D+00 + Coeff: 0.111D-02-0.559D-01 0.578D+00 0.476D+00 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.074 Goal= None Shift= 0.000 + RMSDP=1.41D-07 MaxDP=3.45D-06 DE= 1.18D-10 OVMax= 1.75D-05 + + Cycle 7 Pass 1 IDiag 1: + E=-0.870912503993981 Delta-E= -0.000000000346 Rises=F Damp=F + DIIS: error= 1.92D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.870912503993981 IErMin= 5 ErrMin= 1.92D-09 + ErrMax= 1.92D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-16 BMatP= 2.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.505D-04 0.297D-02-0.371D-01-0.303D-01 0.106D+01 + Coeff: -0.505D-04 0.297D-02-0.371D-01-0.303D-01 0.106D+01 + Gap= 0.074 Goal= None Shift= 0.000 + Gap= 0.074 Goal= None Shift= 0.000 + RMSDP=3.74D-10 MaxDP=7.71D-09 DE=-3.46D-10 OVMax= 7.39D-09 + + SCF Done: E(UBHandHLYP) = -0.870912503994 A.U. after 7 cycles + NFock= 7 Conv=0.37D-09 -V/T= 2.1085 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.856641285230D-01 PE=-2.044090090123D+00 EE= 2.552191554584D-01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Jan 11 09:47:05 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 0.12346533D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.74048633D-01 + + + **** Warning!!: The largest beta MO coefficient is 0.12346533D+02 + + + **** Warning!!: The smallest beta delta epsilon is 0.74048633D-01 + + Leave Link 801 at Mon Jan 11 09:47:05 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + UHF ground state + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + Generating guess from densities on rwf. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 + Iteration 1 Dimension 20 NMult 0 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + New state 8 was old state 9 + New state 9 was old state 8 + Excitation Energies [eV] at current iteration: + Root 1 : -1.295043684642748 + Root 2 : 1.671959791783521 + Root 3 : 8.898410496585692 + Root 4 : 10.368750370287250 + Root 5 : 10.698432820454560 + Root 6 : 11.878808793697250 + Root 7 : 14.167579534251100 + Root 8 : 14.366646087222040 + Root 9 : 14.366646087226900 + Root 10 : 15.898924913079430 + Iteration 2 Dimension 40 NMult 20 NNew 20 + CISAX will form 20 AO SS matrices at one time. + NMat= 20 NSing= 20 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.149401753896422 + Root 9 not converged, maximum delta is 0.149401753896238 + No map to state 10 + Excitation Energies [eV] at current iteration: + Root 1 : -1.295055563720207 Change is -0.000011879077459 + Root 2 : 1.671920066330544 Change is -0.000039725452977 + Root 3 : 8.898332220028758 Change is -0.000078276556935 + Root 4 : 10.368679955254470 Change is -0.000070415032774 + Root 5 : 10.698390113363240 Change is -0.000042707091326 + Root 6 : 11.878760011806210 Change is -0.000048781891041 + Root 7 : 14.167531436932920 Change is -0.000048097318182 + Root 8 : 14.366578804498320 Change is -0.000067282723724 + Root 9 : 14.366578804502820 Change is -0.000067282724084 + Root 10 : 15.821785058072540 + Iteration 3 Dimension 46 NMult 40 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.068256958188347 + Root 9 not converged, maximum delta is 0.068256958188706 + Root 10 not converged, maximum delta is 0.090281877740740 + Excitation Energies [eV] at current iteration: + Root 1 : -1.295041188921865 Change is 0.000014374798342 + Root 2 : 1.671920066330102 Change is -0.000000000000442 + Root 3 : 8.898332220028580 Change is -0.000000000000177 + Root 4 : 10.368679785698940 Change is -0.000000169555537 + Root 5 : 10.698390113363870 Change is 0.000000000000630 + Root 6 : 11.878760011806190 Change is -0.000000000000014 + Root 7 : 14.167531436933560 Change is 0.000000000000643 + Root 8 : 14.366578777801620 Change is -0.000000026696695 + Root 9 : 14.366578777806350 Change is -0.000000026696469 + Root 10 : 14.979462027007170 Change is -0.842323031065369 + Iteration 4 Dimension 50 NMult 46 NNew 4 + CISAX will form 4 AO SS matrices at one time. + NMat= 4 NSing= 4 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.045058284726490 + Root 9 not converged, maximum delta is 0.045058284727160 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.295041138989119 Change is 0.000000049932745 + Root 2 : 1.671920066330053 Change is -0.000000000000049 + Root 3 : 8.898332220028424 Change is -0.000000000000157 + Root 4 : 10.368679782396570 Change is -0.000000003302364 + Root 5 : 10.698390113363880 Change is 0.000000000000015 + Root 6 : 11.878760011806210 Change is 0.000000000000021 + Root 7 : 14.167531436933590 Change is 0.000000000000033 + Root 8 : 14.366578774765370 Change is -0.000000003036251 + Root 9 : 14.366578774770240 Change is -0.000000003036106 + Root 10 : 14.979356554424430 Change is -0.000105472582740 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + ExtSpn: IState= 1 X2= 2.074 Y2= 1.074 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 2 X2= 2.510 Y2= 1.510 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= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 4 X2= 1.018 Y2= 0.018 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 + ExtSpn: IState= 6 X2= 1.028 Y2= 0.028 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= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 1.9226 3.6965 0.1514 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.5322 0.2833 0.0824 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.0994 0.0099 0.1072 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.1635 0.0267 0.0408 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 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 + 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 -0.7513 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 0.1017 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2360 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 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.1911 0.1911 0.1274 + 3 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 -0.0870 0.0870 0.0580 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: 3.000-?Sym -1.2950 eV -957.38 nm f=-0.0000 =2.000 + 1A -> 2A -1.01694 + 1B -> 2B 1.01694 + 1A <- 2A 0.73220 + 1B <- 2B -0.73220 + This state for optimization and/or second-order correction. + Total Energy, E(TD-HF/TD-KS) = -0.918504392214 + Copying the excited state density for this state as the 1-particle RhoCI density. + + Excited state symmetry could not be determined. + Excited State 2: 1.000-?Sym 1.6719 eV 741.57 nm f=0.1514 =0.000 + 1A -> 2A 1.11937 + 1B -> 2B 1.11937 + 1A <- 2A -0.86768 + 1B <- 2B -0.86768 + + Excited state symmetry could not be determined. + Excited State 3: 3.000-?Sym 8.8983 eV 139.33 nm f=0.0000 =2.000 + 1A -> 3A -0.70650 + 1B -> 3B 0.70650 + + Excited state symmetry could not be determined. + Excited State 4: 3.000-?Sym 10.3687 eV 119.58 nm f=0.0000 =2.000 + 1A -> 2A -0.10222 + 1A -> 4A 0.70475 + 1B -> 2B 0.10222 + 1B -> 4B -0.70475 + + Excited state symmetry could not be determined. + Excited State 5: 1.000-?Sym 10.6984 eV 115.89 nm f=0.0000 =0.000 + 1A -> 3A 0.70769 + 1B -> 3B 0.70769 + + Excited state symmetry could not be determined. + Excited State 6: 1.000-?Sym 11.8788 eV 104.37 nm f=0.0824 =0.000 + 1A -> 2A 0.11115 + 1A -> 4A 0.70788 + 1B -> 2B 0.11115 + 1B -> 4B 0.70788 + 1A <- 2A -0.11393 + 1B <- 2B -0.11393 + + Excited state symmetry could not be determined. + Excited State 7: 3.000-?Sym 14.1675 eV 87.51 nm f=0.0000 =2.000 + 1A -> 5A 0.70688 + 1B -> 5B -0.70688 + + Excited state symmetry could not be determined. + Excited State 8: 3.000-?Sym 14.3666 eV 86.30 nm f=0.0000 =2.000 + 1A -> 6A -0.67854 + 1A -> 7A -0.19895 + 1B -> 7B 0.70525 + + Excited state symmetry could not be determined. + Excited State 9: 3.000-?Sym 14.3666 eV 86.30 nm f=0.0000 =2.000 + 1A -> 6A 0.19895 + 1A -> 7A -0.67854 + 1B -> 6B -0.70525 + + Excited state symmetry could not be determined. + Excited State 10: 3.000-?Sym 14.9794 eV 82.77 nm f=0.0000 =2.000 + 1A -> 10A 0.70708 + 1B -> 10B -0.70708 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Mon Jan 11 09:47:09 2021, MaxMem= 33554432 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Scan completed. + + Summary of the potential surface scan: + N R SCF CIS + ---- --------- ----------- ----------- + 1 0.5000 -1.10169 -0.59828 + 2 0.5500 -1.13330 -0.65745 + 3 0.6000 -1.15306 -0.70481 + 4 0.6500 -1.16438 -0.74378 + 5 0.7000 -1.16963 -0.77665 + 6 0.7500 -1.17049 -0.80503 + 7 0.8000 -1.16814 -0.83002 + 8 0.8500 -1.16346 -0.85239 + 9 0.9000 -1.15709 -0.87270 + 10 0.9500 -1.14953 -0.89136 + 11 1.0000 -1.14113 -0.90869 + 12 1.0500 -1.13216 -0.92499 + 13 1.1000 -1.12285 -0.94056 + 14 1.1500 -1.11334 -0.95574 + 15 1.2000 -1.10377 -0.97100 + 16 1.2500 -1.09422 -0.98708 + 17 1.3000 -1.08477 -1.00557 + 18 1.3500 -1.07547 -1.03190 + 19 1.4000 -1.06636 -1.10816 + 20 1.4500 -1.05748 -1.12645 + 21 1.5000 -1.04884 -1.13379 + 22 1.5500 -1.04046 -1.13637 + 23 1.6000 -1.03235 -1.13616 + 24 1.6500 -1.02451 -1.13407 + 25 1.7000 -1.01696 -1.13068 + 26 1.7500 -1.00968 -1.12634 + 27 1.8000 -1.00268 -1.12132 + 28 1.8500 -0.99595 -1.11579 + 29 1.9000 -0.98949 -1.10989 + 30 1.9500 -0.98330 -1.10375 + 31 2.0000 -0.97736 -1.09743 + 32 2.0500 -0.97167 -1.09101 + 33 2.1000 -0.96623 -1.08454 + 34 2.1500 -0.96102 -1.07806 + 35 2.2000 -0.95603 -1.07162 + 36 2.2500 -0.95126 -1.06522 + 37 2.3000 -0.94671 -1.05891 + 38 2.3500 -0.94236 -1.05269 + 39 2.4000 -0.93820 -1.04657 + 40 2.4500 -0.93423 -1.04058 + 41 2.5000 -0.93044 -1.03471 + 42 2.5500 -0.92682 -1.02898 + 43 2.6000 -0.92337 -1.02339 + 44 2.6500 -0.92007 -1.01793 + 45 2.7000 -0.91693 -1.01262 + 46 2.7500 -0.91393 -1.00746 + 47 2.8000 -0.91107 -1.00243 + 48 2.8500 -0.90835 -0.99755 + 49 2.9000 -0.90574 -0.99281 + 50 2.9500 -0.90326 -0.98821 + 51 3.0000 -0.90090 -0.98375 + 52 3.0500 -0.89864 -0.97942 + 53 3.1000 -0.89649 -0.97522 + 54 3.1500 -0.89444 -0.97115 + 55 3.2000 -0.89248 -0.96720 + 56 3.2500 -0.89061 -0.96338 + 57 3.3000 -0.88883 -0.95968 + 58 3.3500 -0.88713 -0.95609 + 59 3.4000 -0.88551 -0.95261 + 60 3.4500 -0.88396 -0.94925 + 61 3.5000 -0.88248 -0.94599 + 62 3.5500 -0.88107 -0.94283 + 63 3.6000 -0.87973 -0.93977 + 64 3.6500 -0.87844 -0.93681 + 65 3.7000 -0.87721 -0.93394 + 66 3.7500 -0.87604 -0.93116 + 67 3.8000 -0.87492 -0.92846 + 68 3.8500 -0.87385 -0.92585 + 69 3.9000 -0.87283 -0.92333 + 70 3.9500 -0.87185 -0.92088 + 71 4.0000 -0.87091 -0.91850 + ---- --------- ----------- ----------- + + Leave Link 108 at Mon Jan 11 09:47:09 2021, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-1-10\Scan\UBHandHLYP TD-FC\CC-pVQZ\H2\EMONINO\11-Jan- + 2021\1\\#P BHandHLYP UHF/cc-pvqz TD=(NStates=10) 6D 10F guess=mix pop= + full nosym scan\\h2 molecule\\0,1\H\H,1,R\\R=0.5,s,70,0.05\\Version=ES + 64L-G09RevD.01\HF=-1.1016933,-1.1333041,-1.1530573,-1.164379,-1.169633 + 5,-1.1704875,-1.1681377,-1.1634577,-1.1570937,-1.1495287,-1.1411269,-1 + .132164,-1.1228499,-1.1133447,-1.103771,-1.0942226,-1.0847711,-1.07547 + 12,-1.0663637,-1.0574788,-1.0488385,-1.0404581,-1.0323476,-1.024513,-1 + .016957,-1.0096798,-1.0026795,-0.9959527,-0.9894947,-0.9832998,-0.9773 + 616,-0.971673,-0.9662267,-0.961015,-0.9560301,-0.951264,-0.9467087,-0. + 9423564,-0.9381992,-0.9342295,-0.9304395,-0.9268217,-0.9233691,-0.9200 + 745,-0.9169313,-0.9139329,-0.9110729,-0.9083452,-0.9057439,-0.9032631, + -0.9008972,-0.8986408,-0.8964887,-0.8944361,-0.8924781,-0.8906105,-0.8 + 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